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/WT_A2058frag-1111a2ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2058frag-1111a2ca/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/WT_A2058frag-1111a2ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2058frag-1111a2ca/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/WT_A2058frag-1111a2ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2058frag-1111a2ca/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/WT_A2058frag-1111a2ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2058frag-1111a2ca/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/WT_A2058frag-1111a2ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2058frag-1111a2ca/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/WT_A2058frag-1111a2ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2058frag-1111a2ca/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/WT_A2058frag-1111a2ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2058frag-1111a2ca/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/WT_A2058frag-1111a2ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2058frag-1111a2ca/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/WT_A2058frag-1111a2ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2058frag-1111a2ca/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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/WT_A2058frag-1111a2ca/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/WT_A2058frag-1111a2ca/inputs/seq.fa: 1 curr_seq: _CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CGAUGUAUACGGACUGACGCCUGCCCGGUGCUGGAAGGUUAAGAGGACCCGUUAACCCUUGGGUGAAGCGG 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 71 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: 360 n_atoms_counter: 360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 71.000000 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: -283.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476434 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -283.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476434 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -283.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476434 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -283.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476434 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 1 Temperature: 1.100000 Total energy: -283.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476434 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -283.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476434 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -283.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476434 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -283.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476434 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -283.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476434 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -283.476434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.476434 (E_RNA) where: Base-Base interactions energy: -6.840 where: short stacking energy: -6.840 Base-Backbone interact. energy: -0.000 local terms energy: -276.635987 where: bonds (distance) C4'-P energy: -68.982 bonds (distance) P-C4' energy: -64.415 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -59.631 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -400.382660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.382660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.382660 (E_RNA) where: Base-Base interactions energy: -174.413 where: short stacking energy: -172.073 Base-Backbone interact. energy: -0.044 local terms energy: -225.925763 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -361.597093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.597093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.597093 (E_RNA) where: Base-Base interactions energy: -155.771 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.035 local terms energy: -205.791081 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -47.164 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -31.857 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -423.380941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.380941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.380941 (E_RNA) where: Base-Base interactions energy: -224.597 where: short stacking energy: -151.518 Base-Backbone interact. energy: -1.144 local terms energy: -197.639777 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -47.316 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -34.719 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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -353.374008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.374008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.374008 (E_RNA) where: Base-Base interactions energy: -172.652 where: short stacking energy: -124.953 Base-Backbone interact. energy: 0.499 local terms energy: -181.221296 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -18.864 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -294.684198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.684198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.684198 (E_RNA) where: Base-Base interactions energy: -128.699 where: short stacking energy: -125.146 Base-Backbone interact. energy: -0.481 local terms energy: -165.503721 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -38.333 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -301.380019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.380019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.380019 (E_RNA) where: Base-Base interactions energy: -151.281 where: short stacking energy: -96.141 Base-Backbone interact. energy: -1.376 local terms energy: -148.722687 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -13.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -282.430160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.430160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.430160 (E_RNA) where: Base-Base interactions energy: -9.461 where: short stacking energy: -9.461 Base-Backbone interact. energy: -0.000 local terms energy: -272.969572 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -59.180 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -282.537823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.537823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.537823 (E_RNA) where: Base-Base interactions energy: -9.629 where: short stacking energy: -9.629 Base-Backbone interact. energy: -0.000 local terms energy: -272.909046 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -31.435 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -282.536791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.536791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.536791 (E_RNA) where: Base-Base interactions energy: -9.628 where: short stacking energy: -9.628 Base-Backbone interact. energy: -0.000 local terms energy: -272.909046 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -31.435 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -282.535687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.535687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.535687 (E_RNA) where: Base-Base interactions energy: -9.627 where: short stacking energy: -9.627 Base-Backbone interact. energy: -0.000 local terms energy: -272.909046 where: bonds (distance) C4'-P energy: -68.394 bonds (distance) P-C4' energy: -62.383 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -59.082 tors. eta vs tors. theta energy: -31.435 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -418.030457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.030457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.030457 (E_RNA) where: Base-Base interactions energy: -217.271 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.057 local terms energy: -200.701723 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -519.785350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.785350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.785350 (E_RNA) where: Base-Base interactions energy: -322.126 where: short stacking energy: -170.325 Base-Backbone interact. energy: 1.324 local terms energy: -198.983794 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -355.779225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.779225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.779225 (E_RNA) where: Base-Base interactions energy: -145.518 where: short stacking energy: -140.163 Base-Backbone interact. energy: -2.683 local terms energy: -207.578583 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -44.781 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -30.624 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -380.387109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.387109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.387109 (E_RNA) where: Base-Base interactions energy: -205.595 where: short stacking energy: -104.917 Base-Backbone interact. energy: -0.596 local terms energy: -174.195917 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -16.850 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -365.541476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.541476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.541476 (E_RNA) where: Base-Base interactions energy: -195.361 where: short stacking energy: -112.407 Base-Backbone interact. energy: -0.826 local terms energy: -169.354407 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -12.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -381.445024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.445024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.445024 (E_RNA) where: Base-Base interactions energy: -214.115 where: short stacking energy: -102.147 Base-Backbone interact. energy: -1.116 local terms energy: -166.213855 where: bonds (distance) C4'-P energy: -38.383 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -14.842 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -248.252468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.252468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.252468 (E_RNA) where: Base-Base interactions energy: -89.576 where: short stacking energy: -58.967 Base-Backbone interact. energy: -0.410 local terms energy: -158.265682 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -273.876771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.876771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.876771 (E_RNA) where: Base-Base interactions energy: -120.064 where: short stacking energy: -85.385 Base-Backbone interact. energy: -0.610 local terms energy: -153.202353 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -18.464 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -219.530058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.530058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.530058 (E_RNA) where: Base-Base interactions energy: -80.994 where: short stacking energy: -71.120 Base-Backbone interact. energy: 2.345 local terms energy: -140.881463 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -216.104696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.104696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.104696 (E_RNA) where: Base-Base interactions energy: -83.646 where: short stacking energy: -61.913 Base-Backbone interact. energy: -1.259 local terms energy: -131.199470 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -38.968 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: 10.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -569.897211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.897211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.897211 (E_RNA) where: Base-Base interactions energy: -349.299 where: short stacking energy: -180.976 Base-Backbone interact. energy: -1.702 local terms energy: -218.896628 where: bonds (distance) C4'-P energy: -44.980 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -50.861 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -441.775206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.775206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.775206 (E_RNA) where: Base-Base interactions energy: -249.456 where: short stacking energy: -162.378 Base-Backbone interact. energy: -0.586 local terms energy: -191.734146 where: bonds (distance) C4'-P energy: -48.048 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -39.026 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -463.544557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.544557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.544557 (E_RNA) where: Base-Base interactions energy: -266.950 where: short stacking energy: -134.873 Base-Backbone interact. energy: -2.413 local terms energy: -194.181891 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -32.723 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -348.128258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.128258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.128258 (E_RNA) where: Base-Base interactions energy: -154.099 where: short stacking energy: -114.238 Base-Backbone interact. energy: -1.120 local terms energy: -192.909820 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -53.758 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -465.810819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.810819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.810819 (E_RNA) where: Base-Base interactions energy: -276.134 where: short stacking energy: -150.509 Base-Backbone interact. energy: -0.326 local terms energy: -189.350451 where: bonds (distance) C4'-P energy: -40.389 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -36.849 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -347.873475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.873475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.873475 (E_RNA) where: Base-Base interactions energy: -198.614 where: short stacking energy: -101.493 Base-Backbone interact. energy: 1.243 local terms energy: -150.502650 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -10.131 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: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -298.271296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.271296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.271296 (E_RNA) where: Base-Base interactions energy: -150.653 where: short stacking energy: -111.177 Base-Backbone interact. energy: 0.349 local terms energy: -147.966794 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -218.192970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.192970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.192970 (E_RNA) where: Base-Base interactions energy: -76.866 where: short stacking energy: -54.802 Base-Backbone interact. energy: 2.195 local terms energy: -143.522109 where: bonds (distance) C4'-P energy: -34.702 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -40.616 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: 3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -220.094665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.094665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.094665 (E_RNA) where: Base-Base interactions energy: -102.346 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.501 local terms energy: -117.248405 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -3.303 tors. eta vs tors. theta energy: 3.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -214.076124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.076124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.076124 (E_RNA) where: Base-Base interactions energy: -99.481 where: short stacking energy: -81.088 Base-Backbone interact. energy: -0.772 local terms energy: -113.823274 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -582.178392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.178392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.178392 (E_RNA) where: Base-Base interactions energy: -356.446 where: short stacking energy: -198.755 Base-Backbone interact. energy: -1.414 local terms energy: -224.318654 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -50.057 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -539.207621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.207621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.207621 (E_RNA) where: Base-Base interactions energy: -338.698 where: short stacking energy: -171.592 Base-Backbone interact. energy: -1.185 local terms energy: -199.323907 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -40.743 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -446.614356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.614356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.614356 (E_RNA) where: Base-Base interactions energy: -247.046 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.188 local terms energy: -199.380810 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -48.955 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -524.198252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.198252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.198252 (E_RNA) where: Base-Base interactions energy: -322.784 where: short stacking energy: -182.571 Base-Backbone interact. energy: -1.674 local terms energy: -199.740378 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -37.937 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -36.993 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: 5 Temperature: 1.100000 Total energy: -344.427969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.427969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.427969 (E_RNA) where: Base-Base interactions energy: -183.233 where: short stacking energy: -103.927 Base-Backbone interact. energy: -1.603 local terms energy: -159.592881 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -34.740 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -16.575 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: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -419.700716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.700716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.700716 (E_RNA) where: Base-Base interactions energy: -256.815 where: short stacking energy: -124.254 Base-Backbone interact. energy: 2.940 local terms energy: -165.825710 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -38.310 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -28.820 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: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -336.384107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.384107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.384107 (E_RNA) where: Base-Base interactions energy: -200.511 where: short stacking energy: -96.311 Base-Backbone interact. energy: -0.317 local terms energy: -135.556696 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -17.562 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: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -280.559962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.559962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.559962 (E_RNA) where: Base-Base interactions energy: -155.934 where: short stacking energy: -72.522 Base-Backbone interact. energy: -0.383 local terms energy: -124.242850 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -25.266 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: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -211.664065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.664065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.664065 (E_RNA) where: Base-Base interactions energy: -72.794 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.408 local terms energy: -138.462332 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: 8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -192.819584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.819584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.819584 (E_RNA) where: Base-Base interactions energy: -68.590 where: short stacking energy: -68.465 Base-Backbone interact. energy: 1.145 local terms energy: -125.374451 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: 5.312 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: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -658.024961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.024961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.024961 (E_RNA) where: Base-Base interactions energy: -423.598 where: short stacking energy: -197.083 Base-Backbone interact. energy: -1.558 local terms energy: -232.868968 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -50.398 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -557.789092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.789092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.789092 (E_RNA) where: Base-Base interactions energy: -338.901 where: short stacking energy: -176.193 Base-Backbone interact. energy: -0.136 local terms energy: -218.751616 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -45.570 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -546.991384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.991384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.991384 (E_RNA) where: Base-Base interactions energy: -332.515 where: short stacking energy: -167.386 Base-Backbone interact. energy: -2.686 local terms energy: -211.790448 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -50.209 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -44.097 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: 6 Temperature: 1.050000 Total energy: -436.501970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.501970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.501970 (E_RNA) where: Base-Base interactions energy: -253.502 where: short stacking energy: -154.786 Base-Backbone interact. energy: 0.790 local terms energy: -183.790564 where: bonds (distance) C4'-P energy: -41.876 bonds (distance) P-C4' energy: -46.204 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -28.660 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: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -485.567198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.567198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.567198 (E_RNA) where: Base-Base interactions energy: -287.217 where: short stacking energy: -157.918 Base-Backbone interact. energy: -1.211 local terms energy: -197.138691 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -32.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -338.216775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.216775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.216775 (E_RNA) where: Base-Base interactions energy: -190.980 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.195 local terms energy: -147.041686 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -15.071 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: 7, replica: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -346.382829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.382829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.382829 (E_RNA) where: Base-Base interactions energy: -193.124 where: short stacking energy: -95.448 Base-Backbone interact. energy: -1.071 local terms energy: -152.187281 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -43.723 flat angles C4'-P-C4' energy: -38.820 flat angles P-C4'-P energy: -25.332 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: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -369.020518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.020518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.020518 (E_RNA) where: Base-Base interactions energy: -241.728 where: short stacking energy: -102.566 Base-Backbone interact. energy: -1.019 local terms energy: -126.273455 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -220.387049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.387049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.387049 (E_RNA) where: Base-Base interactions energy: -86.341 where: short stacking energy: -68.576 Base-Backbone interact. energy: -0.309 local terms energy: -133.737611 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -40.500 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: 4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -200.641995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.641995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.641995 (E_RNA) where: Base-Base interactions energy: -72.872 where: short stacking energy: -67.637 Base-Backbone interact. energy: 2.771 local terms energy: -130.540869 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -7.753 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: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -656.098911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.098911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.098911 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -191.184 Base-Backbone interact. energy: -0.942 local terms energy: -225.667694 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -570.396048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.396048 (E_RNA) where: Base-Base interactions energy: -373.041 where: short stacking energy: -173.834 Base-Backbone interact. energy: 1.387 local terms energy: -198.741794 where: bonds (distance) C4'-P energy: -36.929 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -40.077 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: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -622.642171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.642171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.642171 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -198.304 Base-Backbone interact. energy: -1.573 local terms energy: -210.019689 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: -52.515 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: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -480.624695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.624695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.624695 (E_RNA) where: Base-Base interactions energy: -292.547 where: short stacking energy: -129.910 Base-Backbone interact. energy: 1.004 local terms energy: -189.081079 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -50.204 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -21.768 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -474.815182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.815182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.815182 (E_RNA) where: Base-Base interactions energy: -299.311 where: short stacking energy: -150.072 Base-Backbone interact. energy: -1.722 local terms energy: -173.781583 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -26.958 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: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -375.937382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.937382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.937382 (E_RNA) where: Base-Base interactions energy: -207.931 where: short stacking energy: -127.748 Base-Backbone interact. energy: -1.129 local terms energy: -166.877299 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -357.938375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.938375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.938375 (E_RNA) where: Base-Base interactions energy: -186.417 where: short stacking energy: -93.593 Base-Backbone interact. energy: 1.105 local terms energy: -172.626029 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -45.772 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -22.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -397.195122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.195122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.195122 (E_RNA) where: Base-Base interactions energy: -230.631 where: short stacking energy: -110.653 Base-Backbone interact. energy: 0.932 local terms energy: -167.495844 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -47.942 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -231.052868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.052868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.052868 (E_RNA) where: Base-Base interactions energy: -83.661 where: short stacking energy: -75.362 Base-Backbone interact. energy: -0.191 local terms energy: -147.201168 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -38.102 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -1.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -220.437057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.437057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.437057 (E_RNA) where: Base-Base interactions energy: -90.735 where: short stacking energy: -65.959 Base-Backbone interact. energy: 1.265 local terms energy: -130.967494 where: bonds (distance) C4'-P energy: -36.631 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -1.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -646.376420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.376420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.376420 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -193.783 Base-Backbone interact. energy: -0.345 local terms energy: -225.921968 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -50.059 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: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -583.337525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.337525 (E_RNA) where: Base-Base interactions energy: -388.502 where: short stacking energy: -152.581 Base-Backbone interact. energy: -2.577 local terms energy: -192.258622 where: bonds (distance) C4'-P energy: -46.223 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -614.309997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.309997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.309997 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -185.072 Base-Backbone interact. energy: 3.977 local terms energy: -211.667492 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -488.936568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.936568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.936568 (E_RNA) where: Base-Base interactions energy: -299.125 where: short stacking energy: -160.438 Base-Backbone interact. energy: -2.154 local terms energy: -187.657946 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -32.770 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: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -521.715492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.715492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.715492 (E_RNA) where: Base-Base interactions energy: -337.719 where: short stacking energy: -160.242 Base-Backbone interact. energy: 0.418 local terms energy: -184.414220 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -36.946 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -34.741 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: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -385.997891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.997891 (E_RNA) where: Base-Base interactions energy: -230.683 where: short stacking energy: -112.601 Base-Backbone interact. energy: -1.348 local terms energy: -153.966898 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -392.307581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.307581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.307581 (E_RNA) where: Base-Base interactions energy: -235.764 where: short stacking energy: -107.702 Base-Backbone interact. energy: -0.815 local terms energy: -155.728818 where: bonds (distance) C4'-P energy: -33.715 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -8.123 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: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -363.145378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.145378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.145378 (E_RNA) where: Base-Base interactions energy: -203.541 where: short stacking energy: -110.693 Base-Backbone interact. energy: -1.175 local terms energy: -158.429086 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -37.717 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -224.835161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.835161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.835161 (E_RNA) where: Base-Base interactions energy: -80.857 where: short stacking energy: -72.182 Base-Backbone interact. energy: 1.651 local terms energy: -145.629651 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -35.575 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -214.398310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.398310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.398310 (E_RNA) where: Base-Base interactions energy: -87.565 where: short stacking energy: -79.153 Base-Backbone interact. energy: 0.343 local terms energy: -127.176508 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -664.124165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.124165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.124165 (E_RNA) where: Base-Base interactions energy: -432.031 where: short stacking energy: -205.648 Base-Backbone interact. energy: -0.549 local terms energy: -231.544007 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -46.716 flat angles C4'-P-C4' energy: -52.305 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -54.854 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: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -610.153099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.153099 (E_RNA) where: Base-Base interactions energy: -396.519 where: short stacking energy: -196.646 Base-Backbone interact. energy: -1.051 local terms energy: -212.583057 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -49.669 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: 9 Temperature: 1.000000 Total energy: -570.117928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.117928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.117928 (E_RNA) where: Base-Base interactions energy: -367.142 where: short stacking energy: -186.045 Base-Backbone interact. energy: -1.497 local terms energy: -201.478674 where: bonds (distance) C4'-P energy: -53.427 bonds (distance) P-C4' energy: -36.138 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -500.410644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.410644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.410644 (E_RNA) where: Base-Base interactions energy: -306.823 where: short stacking energy: -170.238 Base-Backbone interact. energy: 0.763 local terms energy: -194.350500 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -37.249 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -506.996162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.996162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.996162 (E_RNA) where: Base-Base interactions energy: -336.926 where: short stacking energy: -139.722 Base-Backbone interact. energy: -0.849 local terms energy: -169.221416 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -39.469 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -19.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -415.196303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.196303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.196303 (E_RNA) where: Base-Base interactions energy: -230.970 where: short stacking energy: -131.144 Base-Backbone interact. energy: -0.492 local terms energy: -183.734031 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -45.895 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -33.147 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: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -400.285586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.285586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.285586 (E_RNA) where: Base-Base interactions energy: -240.683 where: short stacking energy: -112.845 Base-Backbone interact. energy: -2.898 local terms energy: -156.704704 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -13.144 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: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -307.234883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.234883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.234883 (E_RNA) where: Base-Base interactions energy: -163.392 where: short stacking energy: -84.201 Base-Backbone interact. energy: -1.730 local terms energy: -142.112123 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -37.927 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -11.141 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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -242.344534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.344534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.344534 (E_RNA) where: Base-Base interactions energy: -95.312 where: short stacking energy: -74.668 Base-Backbone interact. energy: -1.385 local terms energy: -145.647343 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -34.046 flat angles C4'-P-C4' energy: -40.036 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -220.555391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.555391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.555391 (E_RNA) where: Base-Base interactions energy: -79.046 where: short stacking energy: -74.038 Base-Backbone interact. energy: 0.496 local terms energy: -142.004862 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -7.239 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: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -680.925089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.925089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.925089 (E_RNA) where: Base-Base interactions energy: -435.758 where: short stacking energy: -225.680 Base-Backbone interact. energy: -1.179 local terms energy: -243.988161 where: bonds (distance) C4'-P energy: -46.243 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -61.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -639.341585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.341585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.341585 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -193.486 Base-Backbone interact. energy: -2.141 local terms energy: -219.046002 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -50.477 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: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -587.872578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.872578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.872578 (E_RNA) where: Base-Base interactions energy: -386.244 where: short stacking energy: -177.680 Base-Backbone interact. energy: -1.358 local terms energy: -200.270260 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -48.714 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -531.714616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.714616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.714616 (E_RNA) where: Base-Base interactions energy: -308.421 where: short stacking energy: -185.883 Base-Backbone interact. energy: -0.890 local terms energy: -222.403702 where: bonds (distance) C4'-P energy: -53.674 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -42.409 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: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -528.757757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.757757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.757757 (E_RNA) where: Base-Base interactions energy: -347.670 where: short stacking energy: -153.532 Base-Backbone interact. energy: -0.857 local terms energy: -180.230901 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -34.465 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: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -414.312558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.312558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.312558 (E_RNA) where: Base-Base interactions energy: -255.437 where: short stacking energy: -128.408 Base-Backbone interact. energy: 2.910 local terms energy: -161.785608 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -452.345754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.345754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.345754 (E_RNA) where: Base-Base interactions energy: -279.802 where: short stacking energy: -125.950 Base-Backbone interact. energy: -0.821 local terms energy: -171.723455 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -14.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -341.590800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.590800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.590800 (E_RNA) where: Base-Base interactions energy: -189.620 where: short stacking energy: -100.842 Base-Backbone interact. energy: -0.989 local terms energy: -150.981784 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -14.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -268.071319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.071319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.071319 (E_RNA) where: Base-Base interactions energy: -117.165 where: short stacking energy: -90.646 Base-Backbone interact. energy: 0.781 local terms energy: -151.687191 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -14.947 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: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -251.186668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.186668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.186668 (E_RNA) where: Base-Base interactions energy: -120.259 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.105 local terms energy: -130.822531 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: 2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -686.656158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.656158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.656158 (E_RNA) where: Base-Base interactions energy: -447.806 where: short stacking energy: -219.321 Base-Backbone interact. energy: -1.282 local terms energy: -237.568003 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -49.619 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -36.020 tors. eta vs tors. theta energy: -59.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -658.596769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.596769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.596769 (E_RNA) where: Base-Base interactions energy: -439.387 where: short stacking energy: -191.004 Base-Backbone interact. energy: -0.321 local terms energy: -218.888144 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -51.717 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -50.359 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: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -596.582619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.582619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.582619 (E_RNA) where: Base-Base interactions energy: -407.019 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.956 local terms energy: -188.607767 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -39.246 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -37.726 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: 11 Temperature: 1.050000 Total energy: -553.162936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162936 (E_RNA) where: Base-Base interactions energy: -371.647 where: short stacking energy: -164.579 Base-Backbone interact. energy: -3.527 local terms energy: -177.988697 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -38.656 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -524.044331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.044331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.044331 (E_RNA) where: Base-Base interactions energy: -332.839 where: short stacking energy: -163.404 Base-Backbone interact. energy: 3.164 local terms energy: -194.369616 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -446.747655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.747655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.747655 (E_RNA) where: Base-Base interactions energy: -254.583 where: short stacking energy: -140.031 Base-Backbone interact. energy: -1.415 local terms energy: -190.750005 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -357.824851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.824851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.824851 (E_RNA) where: Base-Base interactions energy: -196.950 where: short stacking energy: -107.289 Base-Backbone interact. energy: -0.364 local terms energy: -160.510574 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -11.893 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: 7 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -344.758075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.758075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.758075 (E_RNA) where: Base-Base interactions energy: -180.974 where: short stacking energy: -112.094 Base-Backbone interact. energy: -0.603 local terms energy: -163.181623 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -38.699 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -222.128196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.128196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.128196 (E_RNA) where: Base-Base interactions energy: -87.426 where: short stacking energy: -71.345 Base-Backbone interact. energy: 2.441 local terms energy: -137.143249 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -271.099671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.099671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.099671 (E_RNA) where: Base-Base interactions energy: -143.318 where: short stacking energy: -72.122 Base-Backbone interact. energy: -2.122 local terms energy: -125.660142 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -40.429 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: 0.884 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: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -694.517985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.517985 (E_RNA) where: Base-Base interactions energy: -455.134 where: short stacking energy: -229.674 Base-Backbone interact. energy: -1.247 local terms energy: -238.137267 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -52.336 flat angles P-C4'-P energy: -29.671 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: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -682.250503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.250503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.250503 (E_RNA) where: Base-Base interactions energy: -478.684 where: short stacking energy: -194.377 Base-Backbone interact. energy: -0.942 local terms energy: -202.624652 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -41.836 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -632.258098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.258098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.258098 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -184.205 Base-Backbone interact. energy: -0.232 local terms energy: -213.379134 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -560.766892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.766892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.766892 (E_RNA) where: Base-Base interactions energy: -350.296 where: short stacking energy: -159.078 Base-Backbone interact. energy: -2.140 local terms energy: -208.330765 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -52.133 flat angles C4'-P-C4' energy: -45.602 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -515.251009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.251009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.251009 (E_RNA) where: Base-Base interactions energy: -325.226 where: short stacking energy: -166.515 Base-Backbone interact. energy: -0.904 local terms energy: -189.120921 where: bonds (distance) C4'-P energy: -50.292 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -37.477 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -33.750 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: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -482.804053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.804053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.804053 (E_RNA) where: Base-Base interactions energy: -309.906 where: short stacking energy: -136.408 Base-Backbone interact. energy: 0.246 local terms energy: -173.144337 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -25.073 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: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -379.663068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.663068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.663068 (E_RNA) where: Base-Base interactions energy: -217.180 where: short stacking energy: -92.525 Base-Backbone interact. energy: 0.904 local terms energy: -163.387884 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -46.795 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -17.834 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: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -317.280783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.280783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.280783 (E_RNA) where: Base-Base interactions energy: -159.253 where: short stacking energy: -90.728 Base-Backbone interact. energy: 0.211 local terms energy: -158.237921 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -37.837 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -24.638 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: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -210.848904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.848904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.848904 (E_RNA) where: Base-Base interactions energy: -60.817 where: short stacking energy: -50.445 Base-Backbone interact. energy: -0.517 local terms energy: -149.514910 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -37.716 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: 3.356 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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -203.805632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.805632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.805632 (E_RNA) where: Base-Base interactions energy: -81.099 where: short stacking energy: -70.631 Base-Backbone interact. energy: -0.247 local terms energy: -122.459180 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: 3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -688.413508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.413508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.413508 (E_RNA) where: Base-Base interactions energy: -460.598 where: short stacking energy: -220.258 Base-Backbone interact. energy: 0.265 local terms energy: -228.080687 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -63.833 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: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -697.245395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.245395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.245395 (E_RNA) where: Base-Base interactions energy: -467.327 where: short stacking energy: -217.372 Base-Backbone interact. energy: -1.090 local terms energy: -228.828446 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -49.778 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -64.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -624.091596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.091596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.091596 (E_RNA) where: Base-Base interactions energy: -398.757 where: short stacking energy: -186.057 Base-Backbone interact. energy: -0.163 local terms energy: -225.171644 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -48.235 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -616.487522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.487522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.487522 (E_RNA) where: Base-Base interactions energy: -409.717 where: short stacking energy: -181.807 Base-Backbone interact. energy: -2.747 local terms energy: -204.023490 where: bonds (distance) C4'-P energy: -36.616 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.652 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -523.129767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.129767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.129767 (E_RNA) where: Base-Base interactions energy: -334.582 where: short stacking energy: -173.550 Base-Backbone interact. energy: -0.676 local terms energy: -187.872384 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -49.846 flat angles C4'-P-C4' energy: -38.011 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -487.200345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.200345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.200345 (E_RNA) where: Base-Base interactions energy: -286.611 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.392 local terms energy: -200.197372 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -45.368 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -27.026 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: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -392.391566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.391566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.391566 (E_RNA) where: Base-Base interactions energy: -226.186 where: short stacking energy: -109.076 Base-Backbone interact. energy: 1.788 local terms energy: -167.993777 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -329.194852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.194852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.194852 (E_RNA) where: Base-Base interactions energy: -177.585 where: short stacking energy: -84.144 Base-Backbone interact. energy: 1.562 local terms energy: -153.171582 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -240.014570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.014570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.014570 (E_RNA) where: Base-Base interactions energy: -111.919 where: short stacking energy: -66.336 Base-Backbone interact. energy: -1.355 local terms energy: -126.740794 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -222.689050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.689050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.689050 (E_RNA) where: Base-Base interactions energy: -77.740 where: short stacking energy: -66.189 Base-Backbone interact. energy: -0.741 local terms energy: -144.208146 where: bonds (distance) C4'-P energy: -39.253 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -750.630208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.630208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.630208 (E_RNA) where: Base-Base interactions energy: -509.274 where: short stacking energy: -238.239 Base-Backbone interact. energy: -1.036 local terms energy: -240.319913 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -38.637 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: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -679.494242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.494242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.494242 (E_RNA) where: Base-Base interactions energy: -441.476 where: short stacking energy: -203.968 Base-Backbone interact. energy: -1.214 local terms energy: -236.803708 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -65.787 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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -668.822436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.822436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.822436 (E_RNA) where: Base-Base interactions energy: -460.632 where: short stacking energy: -187.498 Base-Backbone interact. energy: -1.684 local terms energy: -206.505874 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -51.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -590.609843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.609843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.609843 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -172.148 Base-Backbone interact. energy: 0.127 local terms energy: -196.132150 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -44.277 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -547.970440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.970440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.970440 (E_RNA) where: Base-Base interactions energy: -358.078 where: short stacking energy: -172.842 Base-Backbone interact. energy: -0.831 local terms energy: -189.061703 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -36.694 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: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -486.687232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.687232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687232 (E_RNA) where: Base-Base interactions energy: -294.513 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.355 local terms energy: -191.818318 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -28.534 tors. eta vs tors. theta energy: -37.901 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -387.694726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.694726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.694726 (E_RNA) where: Base-Base interactions energy: -222.278 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.590 local terms energy: -164.826891 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -45.757 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -331.285687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.285687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.285687 (E_RNA) where: Base-Base interactions energy: -161.446 where: short stacking energy: -120.665 Base-Backbone interact. energy: -0.615 local terms energy: -169.225262 where: bonds (distance) C4'-P energy: -41.475 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -38.179 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -16.219 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: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -221.034858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.034858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.034858 (E_RNA) where: Base-Base interactions energy: -106.728 where: short stacking energy: -60.428 Base-Backbone interact. energy: -2.381 local terms energy: -111.925939 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: 11.575 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: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -215.773177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.773177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.773177 (E_RNA) where: Base-Base interactions energy: -89.711 where: short stacking energy: -73.081 Base-Backbone interact. energy: -0.808 local terms energy: -125.253969 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -772.760649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.760649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.760649 (E_RNA) where: Base-Base interactions energy: -523.078 where: short stacking energy: -240.660 Base-Backbone interact. energy: -0.891 local terms energy: -248.792577 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -33.439 tors. eta vs tors. theta energy: -71.096 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: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -705.980457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.980457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.980457 (E_RNA) where: Base-Base interactions energy: -485.418 where: short stacking energy: -217.557 Base-Backbone interact. energy: -0.793 local terms energy: -219.769350 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -55.627 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: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -667.032228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.032228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.032228 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -203.383 Base-Backbone interact. energy: -0.029 local terms energy: -228.825598 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -61.129 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: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -630.300691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.300691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.300691 (E_RNA) where: Base-Base interactions energy: -414.095 where: short stacking energy: -178.457 Base-Backbone interact. energy: -0.430 local terms energy: -215.775580 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -41.055 tors. eta vs tors. theta energy: -48.981 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: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -571.076280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.076280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.076280 (E_RNA) where: Base-Base interactions energy: -373.588 where: short stacking energy: -162.924 Base-Backbone interact. energy: -0.871 local terms energy: -196.617207 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -45.656 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: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -474.801165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.801165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.801165 (E_RNA) where: Base-Base interactions energy: -279.417 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.163 local terms energy: -195.221772 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -34.804 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -448.003268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.003268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.003268 (E_RNA) where: Base-Base interactions energy: -273.183 where: short stacking energy: -138.614 Base-Backbone interact. energy: -1.816 local terms energy: -173.003643 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -27.195 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: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -295.648392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.648392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.648392 (E_RNA) where: Base-Base interactions energy: -148.454 where: short stacking energy: -71.755 Base-Backbone interact. energy: 0.066 local terms energy: -147.259788 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -241.791997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.791997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.791997 (E_RNA) where: Base-Base interactions energy: -101.811 where: short stacking energy: -81.875 Base-Backbone interact. energy: -1.560 local terms energy: -138.421183 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -4.911 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: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -223.782590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.782590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.782590 (E_RNA) where: Base-Base interactions energy: -83.485 where: short stacking energy: -72.736 Base-Backbone interact. energy: -0.297 local terms energy: -140.000736 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -10.002 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: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -780.309730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.309730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.309730 (E_RNA) where: Base-Base interactions energy: -530.725 where: short stacking energy: -226.778 Base-Backbone interact. energy: -2.238 local terms energy: -247.347327 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -37.885 tors. eta vs tors. theta energy: -69.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -734.595102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.595102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.595102 (E_RNA) where: Base-Base interactions energy: -510.912 where: short stacking energy: -218.896 Base-Backbone interact. energy: -1.550 local terms energy: -222.132639 where: bonds (distance) C4'-P energy: -41.068 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -683.784586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.784586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.784586 (E_RNA) where: Base-Base interactions energy: -452.815 where: short stacking energy: -216.422 Base-Backbone interact. energy: -0.766 local terms energy: -230.203939 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -63.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -622.137081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.137081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.137081 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -195.613 Base-Backbone interact. energy: -0.941 local terms energy: -198.218185 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -24.483 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: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -555.576408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.576408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.576408 (E_RNA) where: Base-Base interactions energy: -358.374 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.686 local terms energy: -196.515785 where: bonds (distance) C4'-P energy: -40.567 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -28.424 tors. eta vs tors. theta energy: -37.352 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: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -444.333724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.333724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.333724 (E_RNA) where: Base-Base interactions energy: -276.471 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.339 local terms energy: -167.524107 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -36.861 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -35.450 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -490.531129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.531129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.531129 (E_RNA) where: Base-Base interactions energy: -307.138 where: short stacking energy: -159.100 Base-Backbone interact. energy: -1.384 local terms energy: -182.009408 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -34.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -319.355286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.355286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.355286 (E_RNA) where: Base-Base interactions energy: -175.516 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.918 local terms energy: -142.921376 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -32.947 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -4.806 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: 16 Temperature: 1.300000 Total energy: -260.061189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.061189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.061189 (E_RNA) where: Base-Base interactions energy: -136.581 where: short stacking energy: -80.615 Base-Backbone interact. energy: 1.826 local terms energy: -125.306588 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -193.465812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.465812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.465812 (E_RNA) where: Base-Base interactions energy: -63.186 where: short stacking energy: -53.902 Base-Backbone interact. energy: -1.494 local terms energy: -128.785551 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: 1.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -784.405112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.405112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.405112 (E_RNA) where: Base-Base interactions energy: -520.435 where: short stacking energy: -225.164 Base-Backbone interact. energy: -0.075 local terms energy: -263.895106 where: bonds (distance) C4'-P energy: -51.914 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -69.131 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -744.354151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.354151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.354151 (E_RNA) where: Base-Base interactions energy: -506.982 where: short stacking energy: -205.932 Base-Backbone interact. energy: -1.225 local terms energy: -236.147080 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -47.021 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -58.689 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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -688.403545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.403545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.403545 (E_RNA) where: Base-Base interactions energy: -457.239 where: short stacking energy: -221.589 Base-Backbone interact. energy: -1.593 local terms energy: -229.572184 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -41.718 flat angles C4'-P-C4' energy: -51.991 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -65.120 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: 17 Temperature: 1.050000 Total energy: -585.529782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.529782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529782 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -169.717 Base-Backbone interact. energy: -1.236 local terms energy: -211.430999 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -47.501 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -553.016826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.016826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.016826 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -152.576 Base-Backbone interact. energy: -0.667 local terms energy: -199.086554 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -47.197 flat angles C4'-P-C4' energy: -43.603 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -484.166873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.166873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.166873 (E_RNA) where: Base-Base interactions energy: -321.643 where: short stacking energy: -149.381 Base-Backbone interact. energy: -1.378 local terms energy: -161.146544 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -25.338 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: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -416.047226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.047226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.047226 (E_RNA) where: Base-Base interactions energy: -246.976 where: short stacking energy: -109.019 Base-Backbone interact. energy: -0.809 local terms energy: -168.262292 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -19.599 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: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -288.349945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.349945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.349945 (E_RNA) where: Base-Base interactions energy: -124.283 where: short stacking energy: -79.522 Base-Backbone interact. energy: 1.684 local terms energy: -165.751072 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -19.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -285.784802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.784802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.784802 (E_RNA) where: Base-Base interactions energy: -144.246 where: short stacking energy: -94.555 Base-Backbone interact. energy: 0.749 local terms energy: -142.287149 where: bonds (distance) C4'-P energy: -41.348 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -36.278 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -8.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -210.677210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.677210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.677210 (E_RNA) where: Base-Base interactions energy: -79.980 where: short stacking energy: -48.854 Base-Backbone interact. energy: -0.619 local terms energy: -130.078203 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -764.330587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.330587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.330587 (E_RNA) where: Base-Base interactions energy: -519.746 where: short stacking energy: -224.417 Base-Backbone interact. energy: -2.269 local terms energy: -242.315464 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -46.986 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -61.902 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: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -772.341929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.341929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.341929 (E_RNA) where: Base-Base interactions energy: -542.157 where: short stacking energy: -217.082 Base-Backbone interact. energy: -1.052 local terms energy: -229.133140 where: bonds (distance) C4'-P energy: -35.393 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -708.183680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.183680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.183680 (E_RNA) where: Base-Base interactions energy: -473.105 where: short stacking energy: -217.897 Base-Backbone interact. energy: -0.203 local terms energy: -234.875202 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -31.676 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -578.070295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.070295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.070295 (E_RNA) where: Base-Base interactions energy: -383.036 where: short stacking energy: -189.341 Base-Backbone interact. energy: 0.236 local terms energy: -195.270399 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -51.045 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: 8 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -532.601217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.601217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.601217 (E_RNA) where: Base-Base interactions energy: -337.094 where: short stacking energy: -172.158 Base-Backbone interact. energy: -1.846 local terms energy: -193.660946 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -528.433453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.433453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.433453 (E_RNA) where: Base-Base interactions energy: -336.521 where: short stacking energy: -154.193 Base-Backbone interact. energy: -0.593 local terms energy: -191.319086 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -43.233 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -32.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -435.459544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.459544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.459544 (E_RNA) where: Base-Base interactions energy: -267.307 where: short stacking energy: -129.930 Base-Backbone interact. energy: -0.687 local terms energy: -167.465638 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -38.267 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -343.610653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.610653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.610653 (E_RNA) where: Base-Base interactions energy: -178.820 where: short stacking energy: -116.066 Base-Backbone interact. energy: 0.911 local terms energy: -165.701108 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -250.962805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.962805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.962805 (E_RNA) where: Base-Base interactions energy: -127.651 where: short stacking energy: -51.358 Base-Backbone interact. energy: -1.118 local terms energy: -122.193497 where: bonds (distance) C4'-P energy: -40.284 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: 3.795 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -260.529115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.529115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.529115 (E_RNA) where: Base-Base interactions energy: -121.045 where: short stacking energy: -57.331 Base-Backbone interact. energy: -0.073 local terms energy: -139.411047 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: 2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -786.968477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.968477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.968477 (E_RNA) where: Base-Base interactions energy: -549.974 where: short stacking energy: -228.878 Base-Backbone interact. energy: -1.981 local terms energy: -235.013667 where: bonds (distance) C4'-P energy: -44.269 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -34.931 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: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -777.795684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.795684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.795684 (E_RNA) where: Base-Base interactions energy: -539.037 where: short stacking energy: -221.784 Base-Backbone interact. energy: -1.390 local terms energy: -237.367996 where: bonds (distance) C4'-P energy: -49.225 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -68.521 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: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -675.361528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.361528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.361528 (E_RNA) where: Base-Base interactions energy: -450.468 where: short stacking energy: -195.331 Base-Backbone interact. energy: -2.242 local terms energy: -222.651893 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -47.550 flat angles C4'-P-C4' energy: -55.450 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -579.066458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.066458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.066458 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -173.635 Base-Backbone interact. energy: -0.526 local terms energy: -203.501262 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -47.619 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: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -532.768382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.768382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.768382 (E_RNA) where: Base-Base interactions energy: -353.137 where: short stacking energy: -159.165 Base-Backbone interact. energy: 1.702 local terms energy: -181.333189 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -28.863 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: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -506.585469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.585469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585469 (E_RNA) where: Base-Base interactions energy: -340.081 where: short stacking energy: -168.618 Base-Backbone interact. energy: 1.030 local terms energy: -167.534359 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -35.451 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: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -447.476250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.476250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.476250 (E_RNA) where: Base-Base interactions energy: -292.499 where: short stacking energy: -145.558 Base-Backbone interact. energy: 4.079 local terms energy: -159.056124 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -44.883 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -318.919326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.919326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.919326 (E_RNA) where: Base-Base interactions energy: -161.089 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.720 local terms energy: -157.110447 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -29.756 tors. eta vs tors. theta energy: -10.695 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: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -251.279846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.279846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.279846 (E_RNA) where: Base-Base interactions energy: -112.343 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.325 local terms energy: -138.612102 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -43.344 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: 4.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -272.492938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.492938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.492938 (E_RNA) where: Base-Base interactions energy: -123.747 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.890 local terms energy: -147.856138 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -7.632 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: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -805.920805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.920805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.920805 (E_RNA) where: Base-Base interactions energy: -555.681 where: short stacking energy: -231.230 Base-Backbone interact. energy: -1.085 local terms energy: -249.154327 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -45.780 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -68.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -769.628563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.628563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.628563 (E_RNA) where: Base-Base interactions energy: -524.288 where: short stacking energy: -226.171 Base-Backbone interact. energy: -0.735 local terms energy: -244.605464 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -68.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -696.937194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.937194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.937194 (E_RNA) where: Base-Base interactions energy: -470.217 where: short stacking energy: -219.648 Base-Backbone interact. energy: -1.523 local terms energy: -225.197088 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -68.015 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -610.436880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.436880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.436880 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -193.019 Base-Backbone interact. energy: -2.767 local terms energy: -217.542899 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -41.635 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -50.054 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: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -526.485032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.485032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.485032 (E_RNA) where: Base-Base interactions energy: -317.006 where: short stacking energy: -161.500 Base-Backbone interact. energy: -2.196 local terms energy: -207.282733 where: bonds (distance) C4'-P energy: -45.133 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -507.342112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.342112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.342112 (E_RNA) where: Base-Base interactions energy: -332.990 where: short stacking energy: -153.563 Base-Backbone interact. energy: 0.532 local terms energy: -174.883956 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -435.068019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.068019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.068019 (E_RNA) where: Base-Base interactions energy: -262.259 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.594 local terms energy: -172.215645 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -33.150 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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -352.214357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.214357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.214357 (E_RNA) where: Base-Base interactions energy: -190.140 where: short stacking energy: -104.521 Base-Backbone interact. energy: 2.863 local terms energy: -164.936683 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -278.244917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.244917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.244917 (E_RNA) where: Base-Base interactions energy: -153.690 where: short stacking energy: -95.114 Base-Backbone interact. energy: -0.814 local terms energy: -123.741401 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -204.663725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.663725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.663725 (E_RNA) where: Base-Base interactions energy: -61.800 where: short stacking energy: -54.680 Base-Backbone interact. energy: 4.981 local terms energy: -147.844647 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -814.585823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.585823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.585823 (E_RNA) where: Base-Base interactions energy: -564.783 where: short stacking energy: -240.152 Base-Backbone interact. energy: 0.315 local terms energy: -250.117231 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -33.002 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: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -761.605804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.605804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.605804 (E_RNA) where: Base-Base interactions energy: -518.302 where: short stacking energy: -208.162 Base-Backbone interact. energy: -1.481 local terms energy: -241.823018 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -717.633603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.633603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.633603 (E_RNA) where: Base-Base interactions energy: -475.059 where: short stacking energy: -229.711 Base-Backbone interact. energy: -1.416 local terms energy: -241.158637 where: bonds (distance) C4'-P energy: -40.782 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -65.334 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: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -524.679241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.679241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.679241 (E_RNA) where: Base-Base interactions energy: -323.876 where: short stacking energy: -162.246 Base-Backbone interact. energy: -1.250 local terms energy: -199.553781 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -38.263 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: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -533.347235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.347235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.347235 (E_RNA) where: Base-Base interactions energy: -352.376 where: short stacking energy: -162.010 Base-Backbone interact. energy: 1.638 local terms energy: -182.609343 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -39.362 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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -537.261563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.261563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.261563 (E_RNA) where: Base-Base interactions energy: -356.095 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.273 local terms energy: -180.893517 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -434.810479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.810479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.810479 (E_RNA) where: Base-Base interactions energy: -270.734 where: short stacking energy: -118.682 Base-Backbone interact. energy: -1.392 local terms energy: -162.684113 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -373.527044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.527044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.527044 (E_RNA) where: Base-Base interactions energy: -200.028 where: short stacking energy: -123.581 Base-Backbone interact. energy: 0.344 local terms energy: -173.843764 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -22.834 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: 7 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -298.088800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.088800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.088800 (E_RNA) where: Base-Base interactions energy: -156.738 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.889 local terms energy: -140.461817 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -6.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -232.357288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.357288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.357288 (E_RNA) where: Base-Base interactions energy: -91.220 where: short stacking energy: -64.697 Base-Backbone interact. energy: -0.646 local terms energy: -140.491342 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -38.350 flat angles C4'-P-C4' energy: -37.697 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -6.745 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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -803.809502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.809502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.809502 (E_RNA) where: Base-Base interactions energy: -561.503 where: short stacking energy: -238.095 Base-Backbone interact. energy: -0.357 local terms energy: -241.950108 where: bonds (distance) C4'-P energy: -38.599 bonds (distance) P-C4' energy: -45.408 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -71.441 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -771.803116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.803116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.803116 (E_RNA) where: Base-Base interactions energy: -542.022 where: short stacking energy: -207.634 Base-Backbone interact. energy: 0.616 local terms energy: -230.396778 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -683.677095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.677095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.677095 (E_RNA) where: Base-Base interactions energy: -453.631 where: short stacking energy: -202.604 Base-Backbone interact. energy: 0.438 local terms energy: -230.484595 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -53.088 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -60.829 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: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -551.239850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.239850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239850 (E_RNA) where: Base-Base interactions energy: -355.479 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.686 local terms energy: -195.074534 where: bonds (distance) C4'-P energy: -47.191 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -583.014024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.014024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.014024 (E_RNA) where: Base-Base interactions energy: -382.223 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.754 local terms energy: -200.037580 where: bonds (distance) C4'-P energy: -44.464 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -37.505 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: 8 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -498.626273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.626273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.626273 (E_RNA) where: Base-Base interactions energy: -312.726 where: short stacking energy: -145.726 Base-Backbone interact. energy: -1.016 local terms energy: -184.885156 where: bonds (distance) C4'-P energy: -34.853 bonds (distance) P-C4' energy: -38.220 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -370.403267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.403267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.403267 (E_RNA) where: Base-Base interactions energy: -205.889 where: short stacking energy: -101.932 Base-Backbone interact. energy: -2.069 local terms energy: -162.445320 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -17.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -378.051959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.051959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.051959 (E_RNA) where: Base-Base interactions energy: -222.504 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.423 local terms energy: -155.125114 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -10.772 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: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -328.687416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.687416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.687416 (E_RNA) where: Base-Base interactions energy: -193.518 where: short stacking energy: -113.885 Base-Backbone interact. energy: -2.141 local terms energy: -133.029062 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -39.339 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -10.055 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -233.419826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.419826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.419826 (E_RNA) where: Base-Base interactions energy: -102.109 where: short stacking energy: -79.351 Base-Backbone interact. energy: 0.846 local terms energy: -132.156752 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -2.973 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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -800.204296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.204296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.204296 (E_RNA) where: Base-Base interactions energy: -549.933 where: short stacking energy: -228.243 Base-Backbone interact. energy: -0.653 local terms energy: -249.618807 where: bonds (distance) C4'-P energy: -50.643 bonds (distance) P-C4' energy: -44.469 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -66.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -788.023195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.023195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.023195 (E_RNA) where: Base-Base interactions energy: -553.884 where: short stacking energy: -227.941 Base-Backbone interact. energy: 1.945 local terms energy: -236.084218 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -52.556 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -59.792 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: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -686.421738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.421738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.421738 (E_RNA) where: Base-Base interactions energy: -453.641 where: short stacking energy: -209.797 Base-Backbone interact. energy: -1.589 local terms energy: -231.192009 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -60.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -625.952867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.952867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.952867 (E_RNA) where: Base-Base interactions energy: -434.154 where: short stacking energy: -191.097 Base-Backbone interact. energy: 0.137 local terms energy: -191.936289 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -45.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -544.124981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.124981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.124981 (E_RNA) where: Base-Base interactions energy: -351.936 where: short stacking energy: -168.269 Base-Backbone interact. energy: 0.515 local terms energy: -192.703281 where: bonds (distance) C4'-P energy: -39.715 bonds (distance) P-C4' energy: -43.138 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -494.153291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.153291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.153291 (E_RNA) where: Base-Base interactions energy: -304.994 where: short stacking energy: -148.616 Base-Backbone interact. energy: 0.527 local terms energy: -189.685990 where: bonds (distance) C4'-P energy: -38.046 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -35.463 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: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -378.205405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.205405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.205405 (E_RNA) where: Base-Base interactions energy: -198.839 where: short stacking energy: -114.970 Base-Backbone interact. energy: -0.148 local terms energy: -179.218447 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -403.536395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.536395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.536395 (E_RNA) where: Base-Base interactions energy: -253.174 where: short stacking energy: -125.315 Base-Backbone interact. energy: 2.992 local terms energy: -153.354529 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -276.982053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.982053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.982053 (E_RNA) where: Base-Base interactions energy: -143.934 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.098 local terms energy: -132.949813 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -19.948 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: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -233.226700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.226700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.226700 (E_RNA) where: Base-Base interactions energy: -89.241 where: short stacking energy: -70.755 Base-Backbone interact. energy: -0.411 local terms energy: -143.574398 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -806.666222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.666222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.666222 (E_RNA) where: Base-Base interactions energy: -566.363 where: short stacking energy: -229.756 Base-Backbone interact. energy: -0.928 local terms energy: -239.375373 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -53.045 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -789.847718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.847718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.847718 (E_RNA) where: Base-Base interactions energy: -568.443 where: short stacking energy: -234.736 Base-Backbone interact. energy: -0.204 local terms energy: -221.200839 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -61.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -684.178020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.178020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.178020 (E_RNA) where: Base-Base interactions energy: -456.255 where: short stacking energy: -212.112 Base-Backbone interact. energy: -1.363 local terms energy: -226.559526 where: bonds (distance) C4'-P energy: -37.427 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -54.284 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -62.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -575.655744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.655744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655744 (E_RNA) where: Base-Base interactions energy: -375.554 where: short stacking energy: -163.100 Base-Backbone interact. energy: -1.353 local terms energy: -198.749469 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -50.584 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -564.871637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.871637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.871637 (E_RNA) where: Base-Base interactions energy: -372.977 where: short stacking energy: -164.683 Base-Backbone interact. energy: 4.145 local terms energy: -196.039987 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -47.670 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -531.449373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.449373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.449373 (E_RNA) where: Base-Base interactions energy: -354.950 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.207 local terms energy: -176.291984 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -36.241 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: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -458.232925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.232925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.232925 (E_RNA) where: Base-Base interactions energy: -288.486 where: short stacking energy: -147.667 Base-Backbone interact. energy: 3.189 local terms energy: -172.935610 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -38.281 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -365.088124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.088124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.088124 (E_RNA) where: Base-Base interactions energy: -222.935 where: short stacking energy: -102.108 Base-Backbone interact. energy: -1.205 local terms energy: -140.948190 where: bonds (distance) C4'-P energy: -32.864 bonds (distance) P-C4' energy: -38.266 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -28.837 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: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -330.074932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.074932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.074932 (E_RNA) where: Base-Base interactions energy: -206.392 where: short stacking energy: -79.702 Base-Backbone interact. energy: 1.601 local terms energy: -125.283705 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -216.718371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.718371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.718371 (E_RNA) where: Base-Base interactions energy: -93.346 where: short stacking energy: -73.152 Base-Backbone interact. energy: -1.317 local terms energy: -122.055790 where: bonds (distance) C4'-P energy: -34.250 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -807.005646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.005646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.005646 (E_RNA) where: Base-Base interactions energy: -567.986 where: short stacking energy: -219.925 Base-Backbone interact. energy: -1.793 local terms energy: -237.226248 where: bonds (distance) C4'-P energy: -44.459 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -65.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -812.604019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.604019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.604019 (E_RNA) where: Base-Base interactions energy: -566.232 where: short stacking energy: -236.229 Base-Backbone interact. energy: -1.861 local terms energy: -244.510315 where: bonds (distance) C4'-P energy: -49.546 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -62.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -709.692547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.692547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.692547 (E_RNA) where: Base-Base interactions energy: -476.933 where: short stacking energy: -208.116 Base-Backbone interact. energy: -1.982 local terms energy: -230.776710 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -60.636 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: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -610.994133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.994133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.994133 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -190.012 Base-Backbone interact. energy: -1.157 local terms energy: -217.457079 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -51.211 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: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -530.920522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.920522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.920522 (E_RNA) where: Base-Base interactions energy: -339.560 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.020 local terms energy: -191.339978 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -542.034370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.034370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.034370 (E_RNA) where: Base-Base interactions energy: -339.877 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.500 local terms energy: -201.656763 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -47.486 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -452.511621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.511621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.511621 (E_RNA) where: Base-Base interactions energy: -278.502 where: short stacking energy: -135.881 Base-Backbone interact. energy: -1.083 local terms energy: -172.926554 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -39.227 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -26.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -391.415826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.415826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.415826 (E_RNA) where: Base-Base interactions energy: -235.235 where: short stacking energy: -124.010 Base-Backbone interact. energy: -0.731 local terms energy: -155.449478 where: bonds (distance) C4'-P energy: -37.271 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -38.730 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -16.806 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: 25 Temperature: 1.300000 Total energy: -371.025781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.025781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.025781 (E_RNA) where: Base-Base interactions energy: -202.080 where: short stacking energy: -104.385 Base-Backbone interact. energy: -0.425 local terms energy: -168.520383 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -27.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -198.934267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.934267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.934267 (E_RNA) where: Base-Base interactions energy: -64.814 where: short stacking energy: -52.883 Base-Backbone interact. energy: -1.347 local terms energy: -132.773392 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: 11.589 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: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -809.374145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.374145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.374145 (E_RNA) where: Base-Base interactions energy: -563.353 where: short stacking energy: -240.555 Base-Backbone interact. energy: -0.152 local terms energy: -245.869764 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -35.507 tors. eta vs tors. theta energy: -71.255 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: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -774.115562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.115562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.115562 (E_RNA) where: Base-Base interactions energy: -540.762 where: short stacking energy: -217.736 Base-Backbone interact. energy: 1.969 local terms energy: -235.322558 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -48.624 flat angles P-C4'-P energy: -34.874 tors. eta vs tors. theta energy: -63.174 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -681.120528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.120528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.120528 (E_RNA) where: Base-Base interactions energy: -453.018 where: short stacking energy: -227.318 Base-Backbone interact. energy: -1.179 local terms energy: -226.923142 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -50.362 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -62.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -569.305797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.305797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305797 (E_RNA) where: Base-Base interactions energy: -371.503 where: short stacking energy: -176.601 Base-Backbone interact. energy: -0.992 local terms energy: -196.811231 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -40.223 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -563.252555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.252555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.252555 (E_RNA) where: Base-Base interactions energy: -361.659 where: short stacking energy: -169.049 Base-Backbone interact. energy: -2.035 local terms energy: -199.558886 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -42.720 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -515.099449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.099449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.099449 (E_RNA) where: Base-Base interactions energy: -327.737 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.820 local terms energy: -186.542301 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -46.217 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -34.344 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: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -408.879964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.879964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.879964 (E_RNA) where: Base-Base interactions energy: -252.627 where: short stacking energy: -111.094 Base-Backbone interact. energy: -0.946 local terms energy: -155.307484 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -17.260 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: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -361.467821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.467821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.467821 (E_RNA) where: Base-Base interactions energy: -190.211 where: short stacking energy: -107.373 Base-Backbone interact. energy: -0.402 local terms energy: -170.854698 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -26.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -373.837928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.837928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.837928 (E_RNA) where: Base-Base interactions energy: -209.631 where: short stacking energy: -109.065 Base-Backbone interact. energy: 2.711 local terms energy: -166.918070 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -218.534032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.534032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.534032 (E_RNA) where: Base-Base interactions energy: -88.971 where: short stacking energy: -55.293 Base-Backbone interact. energy: 1.983 local terms energy: -131.545932 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: 3.052 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: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -799.052800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.052800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.052800 (E_RNA) where: Base-Base interactions energy: -541.949 where: short stacking energy: -236.142 Base-Backbone interact. energy: -1.609 local terms energy: -255.495188 where: bonds (distance) C4'-P energy: -48.265 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -53.891 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -70.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -783.406503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.406503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.406503 (E_RNA) where: Base-Base interactions energy: -557.567 where: short stacking energy: -223.286 Base-Backbone interact. energy: 0.417 local terms energy: -226.256683 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -49.052 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -62.231 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: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -686.796477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.796477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.796477 (E_RNA) where: Base-Base interactions energy: -461.622 where: short stacking energy: -209.228 Base-Backbone interact. energy: -0.255 local terms energy: -224.919058 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -611.066326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.066326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.066326 (E_RNA) where: Base-Base interactions energy: -406.340 where: short stacking energy: -188.941 Base-Backbone interact. energy: -0.675 local terms energy: -204.051843 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -568.342011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.342011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.342011 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -189.422 Base-Backbone interact. energy: 0.216 local terms energy: -197.762211 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -46.574 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -487.379213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.379213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.379213 (E_RNA) where: Base-Base interactions energy: -301.919 where: short stacking energy: -142.620 Base-Backbone interact. energy: -1.667 local terms energy: -183.793201 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -434.596132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.596132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.596132 (E_RNA) where: Base-Base interactions energy: -280.923 where: short stacking energy: -126.301 Base-Backbone interact. energy: -0.747 local terms energy: -152.926479 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -353.610300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.610300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.610300 (E_RNA) where: Base-Base interactions energy: -198.456 where: short stacking energy: -122.938 Base-Backbone interact. energy: -0.866 local terms energy: -154.288277 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -370.695497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.695497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.695497 (E_RNA) where: Base-Base interactions energy: -212.088 where: short stacking energy: -110.150 Base-Backbone interact. energy: 1.587 local terms energy: -160.195091 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -17.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -211.774536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.774536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.774536 (E_RNA) where: Base-Base interactions energy: -100.605 where: short stacking energy: -61.387 Base-Backbone interact. energy: -1.486 local terms energy: -109.683935 where: bonds (distance) C4'-P energy: -36.493 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: 13.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -797.552315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.552315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.552315 (E_RNA) where: Base-Base interactions energy: -552.441 where: short stacking energy: -221.313 Base-Backbone interact. energy: -0.970 local terms energy: -244.141399 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -72.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -803.209471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.209471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.209471 (E_RNA) where: Base-Base interactions energy: -548.722 where: short stacking energy: -226.843 Base-Backbone interact. energy: -2.496 local terms energy: -251.991018 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -39.558 tors. eta vs tors. theta energy: -68.484 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: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -693.421536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.421536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.421536 (E_RNA) where: Base-Base interactions energy: -474.240 where: short stacking energy: -203.482 Base-Backbone interact. energy: 1.378 local terms energy: -220.559313 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -57.254 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: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -623.306212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.306212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.306212 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -210.615 Base-Backbone interact. energy: -0.657 local terms energy: -220.092541 where: bonds (distance) C4'-P energy: -50.664 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -31.436 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -538.449159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.449159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.449159 (E_RNA) where: Base-Base interactions energy: -330.557 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.256 local terms energy: -207.635930 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -501.833869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.833869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.833869 (E_RNA) where: Base-Base interactions energy: -323.539 where: short stacking energy: -147.463 Base-Backbone interact. energy: -1.697 local terms energy: -176.598074 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -37.355 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -443.523233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.523233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.523233 (E_RNA) where: Base-Base interactions energy: -253.604 where: short stacking energy: -136.278 Base-Backbone interact. energy: -0.290 local terms energy: -189.629128 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -33.861 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: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -377.274758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.274758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.274758 (E_RNA) where: Base-Base interactions energy: -212.136 where: short stacking energy: -112.903 Base-Backbone interact. energy: -1.050 local terms energy: -164.088516 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -38.953 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -348.138671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.138671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.138671 (E_RNA) where: Base-Base interactions energy: -214.564 where: short stacking energy: -102.130 Base-Backbone interact. energy: -0.016 local terms energy: -133.558331 where: bonds (distance) C4'-P energy: -34.408 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -206.505252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.505252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.505252 (E_RNA) where: Base-Base interactions energy: -75.764 where: short stacking energy: -63.445 Base-Backbone interact. energy: 0.865 local terms energy: -131.605524 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: 6.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -802.844434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.844434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.844434 (E_RNA) where: Base-Base interactions energy: -561.511 where: short stacking energy: -215.520 Base-Backbone interact. energy: -1.541 local terms energy: -239.792908 where: bonds (distance) C4'-P energy: -50.019 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -64.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -784.395001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.395001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.395001 (E_RNA) where: Base-Base interactions energy: -530.228 where: short stacking energy: -224.269 Base-Backbone interact. energy: -0.732 local terms energy: -253.435368 where: bonds (distance) C4'-P energy: -49.320 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -38.011 tors. eta vs tors. theta energy: -71.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -697.321476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.321476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.321476 (E_RNA) where: Base-Base interactions energy: -468.221 where: short stacking energy: -220.970 Base-Backbone interact. energy: -0.637 local terms energy: -228.464057 where: bonds (distance) C4'-P energy: -44.757 bonds (distance) P-C4' energy: -44.815 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -65.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -614.140093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.140093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.140093 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -183.882 Base-Backbone interact. energy: -0.787 local terms energy: -206.331859 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -32.673 tors. eta vs tors. theta energy: -52.426 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: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -537.419377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.419377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.419377 (E_RNA) where: Base-Base interactions energy: -338.723 where: short stacking energy: -155.209 Base-Backbone interact. energy: -1.036 local terms energy: -197.660006 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -51.458 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -32.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -486.109708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.109708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.109708 (E_RNA) where: Base-Base interactions energy: -296.775 where: short stacking energy: -145.778 Base-Backbone interact. energy: -0.508 local terms energy: -188.825815 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -452.025560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.025560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.025560 (E_RNA) where: Base-Base interactions energy: -283.316 where: short stacking energy: -134.442 Base-Backbone interact. energy: 0.485 local terms energy: -169.194370 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -25.678 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: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -396.711100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.711100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.711100 (E_RNA) where: Base-Base interactions energy: -246.300 where: short stacking energy: -119.166 Base-Backbone interact. energy: -1.320 local terms energy: -149.091144 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -41.566 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -356.830014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.830014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.830014 (E_RNA) where: Base-Base interactions energy: -191.942 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.479 local terms energy: -164.409690 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -226.028749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.028749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.028749 (E_RNA) where: Base-Base interactions energy: -104.945 where: short stacking energy: -73.738 Base-Backbone interact. energy: -0.562 local terms energy: -120.521357 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -813.473971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.473971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.473971 (E_RNA) where: Base-Base interactions energy: -569.031 where: short stacking energy: -238.565 Base-Backbone interact. energy: -0.138 local terms energy: -244.304939 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -34.795 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: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -784.081116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.081116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.081116 (E_RNA) where: Base-Base interactions energy: -537.621 where: short stacking energy: -228.253 Base-Backbone interact. energy: 1.452 local terms energy: -247.912190 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -71.381 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: 30 Temperature: 1.000000 Total energy: -704.228088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.228088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.228088 (E_RNA) where: Base-Base interactions energy: -465.666 where: short stacking energy: -207.118 Base-Backbone interact. energy: -1.003 local terms energy: -237.558921 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -59.346 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: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -602.500755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.500755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.500755 (E_RNA) where: Base-Base interactions energy: -393.287 where: short stacking energy: -189.225 Base-Backbone interact. energy: -1.546 local terms energy: -207.667700 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -46.360 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -505.208768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.208768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.208768 (E_RNA) where: Base-Base interactions energy: -312.184 where: short stacking energy: -151.993 Base-Backbone interact. energy: -1.262 local terms energy: -191.762898 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -31.182 tors. eta vs tors. theta energy: -33.178 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: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -494.935785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.935785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.935785 (E_RNA) where: Base-Base interactions energy: -316.761 where: short stacking energy: -137.555 Base-Backbone interact. energy: -1.018 local terms energy: -177.157031 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -37.863 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -447.461734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.461734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.461734 (E_RNA) where: Base-Base interactions energy: -275.311 where: short stacking energy: -130.514 Base-Backbone interact. energy: -0.845 local terms energy: -171.305349 where: bonds (distance) C4'-P energy: -34.934 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -403.129963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.129963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.129963 (E_RNA) where: Base-Base interactions energy: -244.632 where: short stacking energy: -127.014 Base-Backbone interact. energy: 1.182 local terms energy: -159.680653 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -39.750 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -351.020365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.020365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.020365 (E_RNA) where: Base-Base interactions energy: -195.469 where: short stacking energy: -108.990 Base-Backbone interact. energy: 0.954 local terms energy: -156.506074 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -232.597203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.597203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.597203 (E_RNA) where: Base-Base interactions energy: -92.700 where: short stacking energy: -55.614 Base-Backbone interact. energy: -1.062 local terms energy: -138.834931 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -34.870 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -19.778 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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -802.214067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.214067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.214067 (E_RNA) where: Base-Base interactions energy: -562.151 where: short stacking energy: -240.098 Base-Backbone interact. energy: -1.844 local terms energy: -238.218605 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -68.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -794.319119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.319119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.319119 (E_RNA) where: Base-Base interactions energy: -542.900 where: short stacking energy: -233.761 Base-Backbone interact. energy: -0.551 local terms energy: -250.869045 where: bonds (distance) C4'-P energy: -51.372 bonds (distance) P-C4' energy: -49.358 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -698.238932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.238932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.238932 (E_RNA) where: Base-Base interactions energy: -469.542 where: short stacking energy: -221.435 Base-Backbone interact. energy: 1.071 local terms energy: -229.767616 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -34.657 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -592.403597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.403597 (E_RNA) where: Base-Base interactions energy: -391.663 where: short stacking energy: -200.593 Base-Backbone interact. energy: -0.631 local terms energy: -200.109567 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -557.925812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.925812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.925812 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -139.720 Base-Backbone interact. energy: -2.263 local terms energy: -182.894011 where: bonds (distance) C4'-P energy: -45.239 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -33.720 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: 31 Temperature: 1.150000 Total energy: -511.780202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.780202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.780202 (E_RNA) where: Base-Base interactions energy: -310.375 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.363 local terms energy: -201.041815 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -467.161893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.161893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.161893 (E_RNA) where: Base-Base interactions energy: -308.920 where: short stacking energy: -132.757 Base-Backbone interact. energy: -1.346 local terms energy: -156.895493 where: bonds (distance) C4'-P energy: -32.949 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -37.886 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -26.672 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: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -414.105671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.105671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.105671 (E_RNA) where: Base-Base interactions energy: -242.413 where: short stacking energy: -117.056 Base-Backbone interact. energy: -2.097 local terms energy: -169.595350 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -47.203 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -361.107522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.107522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.107522 (E_RNA) where: Base-Base interactions energy: -235.813 where: short stacking energy: -92.276 Base-Backbone interact. energy: -1.218 local terms energy: -124.076393 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -2.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -229.959147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.959147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.959147 (E_RNA) where: Base-Base interactions energy: -117.948 where: short stacking energy: -61.131 Base-Backbone interact. energy: 1.789 local terms energy: -113.799511 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: 12.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -821.942779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.942779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.942779 (E_RNA) where: Base-Base interactions energy: -575.361 where: short stacking energy: -229.617 Base-Backbone interact. energy: -1.485 local terms energy: -245.096530 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -67.024 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: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -772.401679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.401679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.401679 (E_RNA) where: Base-Base interactions energy: -536.116 where: short stacking energy: -232.072 Base-Backbone interact. energy: -0.797 local terms energy: -235.488470 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -36.655 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: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -685.001561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.001561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.001561 (E_RNA) where: Base-Base interactions energy: -457.793 where: short stacking energy: -202.102 Base-Backbone interact. energy: -0.214 local terms energy: -226.994942 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -33.139 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -602.587805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.587805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.587805 (E_RNA) where: Base-Base interactions energy: -396.623 where: short stacking energy: -194.218 Base-Backbone interact. energy: -0.548 local terms energy: -205.416781 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -534.752194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.752194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.752194 (E_RNA) where: Base-Base interactions energy: -361.851 where: short stacking energy: -156.968 Base-Backbone interact. energy: -2.909 local terms energy: -169.991885 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -39.215 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -471.969489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.969489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.969489 (E_RNA) where: Base-Base interactions energy: -283.974 where: short stacking energy: -143.176 Base-Backbone interact. energy: -1.328 local terms energy: -186.667155 where: bonds (distance) C4'-P energy: -46.689 bonds (distance) P-C4' energy: -35.641 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -30.843 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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -473.780236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.780236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.780236 (E_RNA) where: Base-Base interactions energy: -312.076 where: short stacking energy: -145.999 Base-Backbone interact. energy: 0.103 local terms energy: -161.807220 where: bonds (distance) C4'-P energy: -40.198 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -21.489 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: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -414.935642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.935642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.935642 (E_RNA) where: Base-Base interactions energy: -254.859 where: short stacking energy: -124.876 Base-Backbone interact. energy: -0.321 local terms energy: -159.755672 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -22.663 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: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -377.006199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.006199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.006199 (E_RNA) where: Base-Base interactions energy: -213.136 where: short stacking energy: -101.858 Base-Backbone interact. energy: 0.605 local terms energy: -164.475275 where: bonds (distance) C4'-P energy: -35.409 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -40.408 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -18.361 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: 32 Temperature: 1.350000 Total energy: -231.620352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.620352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.620352 (E_RNA) where: Base-Base interactions energy: -87.442 where: short stacking energy: -81.473 Base-Backbone interact. energy: -1.254 local terms energy: -142.924334 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -822.764635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.764635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.764635 (E_RNA) where: Base-Base interactions energy: -587.692 where: short stacking energy: -235.206 Base-Backbone interact. energy: -0.253 local terms energy: -234.819896 where: bonds (distance) C4'-P energy: -42.013 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -795.437724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.437724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.437724 (E_RNA) where: Base-Base interactions energy: -556.538 where: short stacking energy: -242.640 Base-Backbone interact. energy: 0.010 local terms energy: -238.909519 where: bonds (distance) C4'-P energy: -44.564 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -28.459 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: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -701.789325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.789325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.789325 (E_RNA) where: Base-Base interactions energy: -463.086 where: short stacking energy: -203.839 Base-Backbone interact. energy: -1.500 local terms energy: -237.203916 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -45.037 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -62.777 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: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -614.928846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.928846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.928846 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -193.930 Base-Backbone interact. energy: -1.296 local terms energy: -214.058084 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -45.675 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: 33 Temperature: 1.100000 Total energy: -543.298258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.298258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.298258 (E_RNA) where: Base-Base interactions energy: -353.343 where: short stacking energy: -157.882 Base-Backbone interact. energy: -1.562 local terms energy: -188.392392 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -46.424 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -25.758 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: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -477.586655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.586655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.586655 (E_RNA) where: Base-Base interactions energy: -285.944 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.415 local terms energy: -191.227421 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -37.571 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: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -448.306360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.306360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.306360 (E_RNA) where: Base-Base interactions energy: -276.808 where: short stacking energy: -138.855 Base-Backbone interact. energy: -0.862 local terms energy: -170.635821 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -30.100 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: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -378.904912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.904912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.904912 (E_RNA) where: Base-Base interactions energy: -212.078 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.851 local terms energy: -165.975307 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -36.762 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -18.001 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: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -389.260028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.260028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.260028 (E_RNA) where: Base-Base interactions energy: -233.032 where: short stacking energy: -101.615 Base-Backbone interact. energy: -0.399 local terms energy: -155.829248 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -240.847204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.847204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.847204 (E_RNA) where: Base-Base interactions energy: -121.134 where: short stacking energy: -75.829 Base-Backbone interact. energy: 0.699 local terms energy: -120.411974 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -3.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -834.790684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.790684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.790684 (E_RNA) where: Base-Base interactions energy: -594.788 where: short stacking energy: -247.198 Base-Backbone interact. energy: -1.347 local terms energy: -238.655189 where: bonds (distance) C4'-P energy: -37.119 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -69.297 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: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -779.311789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.311789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.311789 (E_RNA) where: Base-Base interactions energy: -537.441 where: short stacking energy: -236.092 Base-Backbone interact. energy: -0.683 local terms energy: -241.187375 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -38.654 tors. eta vs tors. theta energy: -73.670 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: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -695.564324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.564324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.564324 (E_RNA) where: Base-Base interactions energy: -466.199 where: short stacking energy: -222.410 Base-Backbone interact. energy: -1.726 local terms energy: -227.639356 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -38.553 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -36.083 tors. eta vs tors. theta energy: -64.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -619.961605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.961605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.961605 (E_RNA) where: Base-Base interactions energy: -393.409 where: short stacking energy: -215.498 Base-Backbone interact. energy: -0.915 local terms energy: -225.637642 where: bonds (distance) C4'-P energy: -36.831 bonds (distance) P-C4' energy: -42.510 flat angles C4'-P-C4' energy: -52.867 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -56.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -510.103325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.103325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.103325 (E_RNA) where: Base-Base interactions energy: -321.328 where: short stacking energy: -164.516 Base-Backbone interact. energy: -0.240 local terms energy: -188.534498 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -40.468 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -525.968670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.968670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.968670 (E_RNA) where: Base-Base interactions energy: -333.597 where: short stacking energy: -160.147 Base-Backbone interact. energy: 2.443 local terms energy: -194.814299 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -51.254 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -38.490 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: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -439.717915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.717915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.717915 (E_RNA) where: Base-Base interactions energy: -283.931 where: short stacking energy: -135.233 Base-Backbone interact. energy: -1.970 local terms energy: -153.817308 where: bonds (distance) C4'-P energy: -31.966 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -372.312195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.312195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.312195 (E_RNA) where: Base-Base interactions energy: -199.974 where: short stacking energy: -115.781 Base-Backbone interact. energy: 0.779 local terms energy: -173.117378 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -18.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -421.631148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.631148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.631148 (E_RNA) where: Base-Base interactions energy: -270.716 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.811 local terms energy: -150.103483 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -11.555 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: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -233.861701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.861701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.861701 (E_RNA) where: Base-Base interactions energy: -107.475 where: short stacking energy: -73.908 Base-Backbone interact. energy: -1.014 local terms energy: -125.372372 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -0.115 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: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -835.249204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.249204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.249204 (E_RNA) where: Base-Base interactions energy: -588.273 where: short stacking energy: -245.220 Base-Backbone interact. energy: -2.701 local terms energy: -244.275253 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -69.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -788.162848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.162848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.162848 (E_RNA) where: Base-Base interactions energy: -534.652 where: short stacking energy: -219.822 Base-Backbone interact. energy: -1.257 local terms energy: -252.253633 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -49.316 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -74.530 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: 35 Temperature: 1.000000 Total energy: -715.135081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.135081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.135081 (E_RNA) where: Base-Base interactions energy: -470.658 where: short stacking energy: -213.338 Base-Backbone interact. energy: -1.520 local terms energy: -242.957635 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -69.417 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -576.630433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.630433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.630433 (E_RNA) where: Base-Base interactions energy: -368.294 where: short stacking energy: -174.275 Base-Backbone interact. energy: 0.259 local terms energy: -208.595059 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -47.714 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -44.105 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: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -523.229799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.229799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.229799 (E_RNA) where: Base-Base interactions energy: -316.458 where: short stacking energy: -161.107 Base-Backbone interact. energy: -2.305 local terms energy: -204.467152 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -43.368 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: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -481.109175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.109175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.109175 (E_RNA) where: Base-Base interactions energy: -310.626 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.615 local terms energy: -169.868099 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -26.145 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: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -424.658179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.658179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.658179 (E_RNA) where: Base-Base interactions energy: -253.783 where: short stacking energy: -116.188 Base-Backbone interact. energy: 5.578 local terms energy: -176.453591 where: bonds (distance) C4'-P energy: -37.004 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -26.344 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: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -463.912643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.912643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.912643 (E_RNA) where: Base-Base interactions energy: -308.701 where: short stacking energy: -141.557 Base-Backbone interact. energy: 0.024 local terms energy: -155.236001 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -28.988 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: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -344.654906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.654906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.654906 (E_RNA) where: Base-Base interactions energy: -189.590 where: short stacking energy: -89.848 Base-Backbone interact. energy: -0.442 local terms energy: -154.623569 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -34.277 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -13.820 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: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -241.889739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.889739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.889739 (E_RNA) where: Base-Base interactions energy: -126.422 where: short stacking energy: -61.096 Base-Backbone interact. energy: 0.987 local terms energy: -116.455028 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: 9.915 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: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -813.408422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.408422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.408422 (E_RNA) where: Base-Base interactions energy: -578.384 where: short stacking energy: -230.892 Base-Backbone interact. energy: -0.560 local terms energy: -234.464348 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -63.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -775.074783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.074783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.074783 (E_RNA) where: Base-Base interactions energy: -526.541 where: short stacking energy: -225.736 Base-Backbone interact. energy: -1.438 local terms energy: -247.095421 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -55.481 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -69.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -729.050872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.050872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.050872 (E_RNA) where: Base-Base interactions energy: -492.452 where: short stacking energy: -231.896 Base-Backbone interact. energy: -0.737 local terms energy: -235.861700 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -31.563 tors. eta vs tors. theta energy: -68.908 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -591.811049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.811049 (E_RNA) where: Base-Base interactions energy: -379.567 where: short stacking energy: -184.804 Base-Backbone interact. energy: 0.098 local terms energy: -212.342649 where: bonds (distance) C4'-P energy: -48.584 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -43.369 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: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -525.043345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.043345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.043345 (E_RNA) where: Base-Base interactions energy: -328.182 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.441 local terms energy: -196.420482 where: bonds (distance) C4'-P energy: -34.679 bonds (distance) P-C4' energy: -51.090 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -41.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -543.888900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.888900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.888900 (E_RNA) where: Base-Base interactions energy: -350.954 where: short stacking energy: -159.493 Base-Backbone interact. energy: -1.004 local terms energy: -191.930738 where: bonds (distance) C4'-P energy: -36.545 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -520.912301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.912301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.912301 (E_RNA) where: Base-Base interactions energy: -334.754 where: short stacking energy: -146.106 Base-Backbone interact. energy: -1.237 local terms energy: -184.921312 where: bonds (distance) C4'-P energy: -40.719 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -25.644 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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -398.068015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.068015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.068015 (E_RNA) where: Base-Base interactions energy: -237.883 where: short stacking energy: -116.885 Base-Backbone interact. energy: 0.678 local terms energy: -160.862789 where: bonds (distance) C4'-P energy: -33.835 bonds (distance) P-C4' energy: -40.777 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -27.792 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: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -328.588520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.588520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.588520 (E_RNA) where: Base-Base interactions energy: -180.072 where: short stacking energy: -87.807 Base-Backbone interact. energy: 0.556 local terms energy: -149.072051 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -220.935568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.935568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.935568 (E_RNA) where: Base-Base interactions energy: -87.189 where: short stacking energy: -60.836 Base-Backbone interact. energy: 0.889 local terms energy: -134.635415 where: bonds (distance) C4'-P energy: -37.955 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -839.498118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.498118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.498118 (E_RNA) where: Base-Base interactions energy: -575.997 where: short stacking energy: -234.615 Base-Backbone interact. energy: -1.835 local terms energy: -261.666798 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -53.388 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -70.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -771.555874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.555874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.555874 (E_RNA) where: Base-Base interactions energy: -540.888 where: short stacking energy: -231.653 Base-Backbone interact. energy: 0.489 local terms energy: -231.157650 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -31.903 tors. eta vs tors. theta energy: -66.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -702.942637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.942637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.942637 (E_RNA) where: Base-Base interactions energy: -460.359 where: short stacking energy: -213.562 Base-Backbone interact. energy: -0.095 local terms energy: -242.488666 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -63.893 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: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -537.978056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.978056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.978056 (E_RNA) where: Base-Base interactions energy: -319.568 where: short stacking energy: -140.954 Base-Backbone interact. energy: -0.391 local terms energy: -218.018608 where: bonds (distance) C4'-P energy: -52.684 bonds (distance) P-C4' energy: -50.909 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -38.933 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -552.536486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.536486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.536486 (E_RNA) where: Base-Base interactions energy: -355.213 where: short stacking energy: -181.656 Base-Backbone interact. energy: -0.232 local terms energy: -197.091561 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -46.990 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -39.153 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: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -551.170401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.170401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170401 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -150.574 Base-Backbone interact. energy: -2.035 local terms energy: -190.896425 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -33.996 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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -485.790832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.790832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.790832 (E_RNA) where: Base-Base interactions energy: -299.414 where: short stacking energy: -132.770 Base-Backbone interact. energy: 0.287 local terms energy: -186.663958 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -391.095941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.095941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.095941 (E_RNA) where: Base-Base interactions energy: -224.525 where: short stacking energy: -115.086 Base-Backbone interact. energy: 0.242 local terms energy: -166.812568 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -342.689194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.689194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.689194 (E_RNA) where: Base-Base interactions energy: -194.584 where: short stacking energy: -92.486 Base-Backbone interact. energy: 0.850 local terms energy: -148.954915 where: bonds (distance) C4'-P energy: -35.769 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -217.493637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.493637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.493637 (E_RNA) where: Base-Base interactions energy: -90.384 where: short stacking energy: -45.553 Base-Backbone interact. energy: 0.297 local terms energy: -127.407197 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -34.239 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -25.245 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: 1, replica: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -816.167636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.167636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.167636 (E_RNA) where: Base-Base interactions energy: -560.152 where: short stacking energy: -231.882 Base-Backbone interact. energy: -1.628 local terms energy: -254.387664 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -68.172 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: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -773.393863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.393863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.393863 (E_RNA) where: Base-Base interactions energy: -535.305 where: short stacking energy: -211.151 Base-Backbone interact. energy: 0.213 local terms energy: -238.301484 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -45.336 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -68.559 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -726.623689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.623689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.623689 (E_RNA) where: Base-Base interactions energy: -487.664 where: short stacking energy: -207.845 Base-Backbone interact. energy: -0.022 local terms energy: -238.937618 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -539.793976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.793976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.793976 (E_RNA) where: Base-Base interactions energy: -350.267 where: short stacking energy: -169.616 Base-Backbone interact. energy: 7.487 local terms energy: -197.013761 where: bonds (distance) C4'-P energy: -48.743 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -31.769 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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -584.276934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276934 (E_RNA) where: Base-Base interactions energy: -372.639 where: short stacking energy: -161.009 Base-Backbone interact. energy: -1.564 local terms energy: -210.073633 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -44.607 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: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -533.809705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.809705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.809705 (E_RNA) where: Base-Base interactions energy: -315.888 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.794 local terms energy: -217.127644 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -45.885 flat angles P-C4'-P energy: -29.809 tors. eta vs tors. theta energy: -49.905 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -469.427139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.427139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.427139 (E_RNA) where: Base-Base interactions energy: -300.179 where: short stacking energy: -141.169 Base-Backbone interact. energy: 1.467 local terms energy: -170.714923 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -29.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -376.711484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.711484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.711484 (E_RNA) where: Base-Base interactions energy: -224.788 where: short stacking energy: -108.997 Base-Backbone interact. energy: 2.754 local terms energy: -154.677695 where: bonds (distance) C4'-P energy: -35.751 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -24.762 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -329.068004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.068004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.068004 (E_RNA) where: Base-Base interactions energy: -169.122 where: short stacking energy: -91.287 Base-Backbone interact. energy: -1.388 local terms energy: -158.557472 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -7.202 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: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -208.247495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.247495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.247495 (E_RNA) where: Base-Base interactions energy: -63.335 where: short stacking energy: -58.654 Base-Backbone interact. energy: -1.152 local terms energy: -143.760884 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -821.693476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.693476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.693476 (E_RNA) where: Base-Base interactions energy: -574.326 where: short stacking energy: -235.122 Base-Backbone interact. energy: -1.338 local terms energy: -246.029127 where: bonds (distance) C4'-P energy: -52.515 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -69.662 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: 6 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -787.452582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.452582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.452582 (E_RNA) where: Base-Base interactions energy: -546.632 where: short stacking energy: -238.646 Base-Backbone interact. energy: 0.469 local terms energy: -241.290248 where: bonds (distance) C4'-P energy: -41.571 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -691.063030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.063030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.063030 (E_RNA) where: Base-Base interactions energy: -467.258 where: short stacking energy: -203.687 Base-Backbone interact. energy: -0.462 local terms energy: -223.343223 where: bonds (distance) C4'-P energy: -42.127 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -47.468 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -59.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -595.636485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.636485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.636485 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -192.386 Base-Backbone interact. energy: -1.149 local terms energy: -212.109308 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -36.593 tors. eta vs tors. theta energy: -44.295 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -531.084202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.084202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.084202 (E_RNA) where: Base-Base interactions energy: -340.133 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.804 local terms energy: -190.147113 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -42.312 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: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -541.731944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.731944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.731944 (E_RNA) where: Base-Base interactions energy: -344.887 where: short stacking energy: -183.479 Base-Backbone interact. energy: -1.178 local terms energy: -195.667221 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -456.552152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.552152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.552152 (E_RNA) where: Base-Base interactions energy: -284.118 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.447 local terms energy: -171.986993 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -373.321447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.321447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.321447 (E_RNA) where: Base-Base interactions energy: -215.357 where: short stacking energy: -98.620 Base-Backbone interact. energy: -1.428 local terms energy: -156.536307 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -43.970 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -5.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -283.351857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.351857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.351857 (E_RNA) where: Base-Base interactions energy: -146.407 where: short stacking energy: -95.568 Base-Backbone interact. energy: -1.304 local terms energy: -135.640454 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -15.642 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: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -232.013523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.013523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.013523 (E_RNA) where: Base-Base interactions energy: -113.701 where: short stacking energy: -71.339 Base-Backbone interact. energy: 0.156 local terms energy: -118.468198 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -799.567637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.567637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.567637 (E_RNA) where: Base-Base interactions energy: -583.063 where: short stacking energy: -242.502 Base-Backbone interact. energy: -0.564 local terms energy: -215.940903 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -45.192 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -64.285 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: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -774.239083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.239083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.239083 (E_RNA) where: Base-Base interactions energy: -537.257 where: short stacking energy: -229.323 Base-Backbone interact. energy: 0.231 local terms energy: -237.213326 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -69.158 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -724.680438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.680438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.680438 (E_RNA) where: Base-Base interactions energy: -485.276 where: short stacking energy: -229.706 Base-Backbone interact. energy: -0.816 local terms energy: -238.589239 where: bonds (distance) C4'-P energy: -37.788 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -71.192 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: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -623.546794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.546794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.546794 (E_RNA) where: Base-Base interactions energy: -415.753 where: short stacking energy: -190.332 Base-Backbone interact. energy: -0.847 local terms energy: -206.947104 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -53.478 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: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -558.392591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.392591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.392591 (E_RNA) where: Base-Base interactions energy: -356.091 where: short stacking energy: -179.273 Base-Backbone interact. energy: -1.068 local terms energy: -201.232922 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -28.144 tors. eta vs tors. theta energy: -49.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -455.004781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.004781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.004781 (E_RNA) where: Base-Base interactions energy: -289.979 where: short stacking energy: -146.732 Base-Backbone interact. energy: 0.066 local terms energy: -165.092169 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -19.133 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: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -475.137875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.137875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.137875 (E_RNA) where: Base-Base interactions energy: -312.839 where: short stacking energy: -154.015 Base-Backbone interact. energy: -1.308 local terms energy: -160.990644 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -357.350402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.350402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.350402 (E_RNA) where: Base-Base interactions energy: -202.810 where: short stacking energy: -98.629 Base-Backbone interact. energy: -1.667 local terms energy: -152.873843 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -286.101522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.101522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.101522 (E_RNA) where: Base-Base interactions energy: -143.560 where: short stacking energy: -66.772 Base-Backbone interact. energy: 0.008 local terms energy: -142.550005 where: bonds (distance) C4'-P energy: -34.841 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -281.744047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.744047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.744047 (E_RNA) where: Base-Base interactions energy: -152.053 where: short stacking energy: -83.559 Base-Backbone interact. energy: -0.971 local terms energy: -128.720012 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -802.576067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.576067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.576067 (E_RNA) where: Base-Base interactions energy: -564.333 where: short stacking energy: -238.370 Base-Backbone interact. energy: -0.448 local terms energy: -237.794830 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -51.225 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -67.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -755.880581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.880581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.880581 (E_RNA) where: Base-Base interactions energy: -514.741 where: short stacking energy: -236.898 Base-Backbone interact. energy: 0.130 local terms energy: -241.269485 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -72.438 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: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -783.773977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.773977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.773977 (E_RNA) where: Base-Base interactions energy: -536.514 where: short stacking energy: -231.153 Base-Backbone interact. energy: -0.821 local terms energy: -246.438077 where: bonds (distance) C4'-P energy: -38.571 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -34.271 tors. eta vs tors. theta energy: -71.170 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: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -609.041815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.041815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041815 (E_RNA) where: Base-Base interactions energy: -417.926 where: short stacking energy: -189.923 Base-Backbone interact. energy: -0.746 local terms energy: -190.370005 where: bonds (distance) C4'-P energy: -42.698 bonds (distance) P-C4' energy: -44.910 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -546.530588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.530588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.530588 (E_RNA) where: Base-Base interactions energy: -330.479 where: short stacking energy: -183.790 Base-Backbone interact. energy: 0.104 local terms energy: -216.155863 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -45.355 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -52.914 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: 2 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -479.355244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.355244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.355244 (E_RNA) where: Base-Base interactions energy: -294.121 where: short stacking energy: -150.153 Base-Backbone interact. energy: -1.043 local terms energy: -184.190483 where: bonds (distance) C4'-P energy: -38.127 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -26.802 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -448.230917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.230917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.230917 (E_RNA) where: Base-Base interactions energy: -284.824 where: short stacking energy: -112.277 Base-Backbone interact. energy: -1.809 local terms energy: -161.597918 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -445.252402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.252402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.252402 (E_RNA) where: Base-Base interactions energy: -289.468 where: short stacking energy: -129.918 Base-Backbone interact. energy: 2.167 local terms energy: -157.951481 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -26.603 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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -294.436899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.436899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.436899 (E_RNA) where: Base-Base interactions energy: -138.400 where: short stacking energy: -78.643 Base-Backbone interact. energy: 1.830 local terms energy: -157.866603 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -40.303 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -11.834 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: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -248.306093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.306093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.306093 (E_RNA) where: Base-Base interactions energy: -122.499 where: short stacking energy: -66.629 Base-Backbone interact. energy: 3.105 local terms energy: -128.911148 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: 5.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -811.749224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.749224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.749224 (E_RNA) where: Base-Base interactions energy: -580.486 where: short stacking energy: -233.570 Base-Backbone interact. energy: -0.629 local terms energy: -230.633829 where: bonds (distance) C4'-P energy: -52.809 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -23.774 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -752.023149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.023149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.023149 (E_RNA) where: Base-Base interactions energy: -517.751 where: short stacking energy: -232.273 Base-Backbone interact. energy: -0.675 local terms energy: -233.597248 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -63.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -772.479880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.479880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.479880 (E_RNA) where: Base-Base interactions energy: -532.950 where: short stacking energy: -228.980 Base-Backbone interact. energy: -1.607 local terms energy: -237.922332 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -32.593 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -611.064936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.064936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.064936 (E_RNA) where: Base-Base interactions energy: -395.177 where: short stacking energy: -180.502 Base-Backbone interact. energy: 0.154 local terms energy: -216.042365 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -47.857 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: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -579.690041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.690041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.690041 (E_RNA) where: Base-Base interactions energy: -388.776 where: short stacking energy: -177.719 Base-Backbone interact. energy: 0.024 local terms energy: -190.938170 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -476.057060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.057060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.057060 (E_RNA) where: Base-Base interactions energy: -297.292 where: short stacking energy: -133.859 Base-Backbone interact. energy: 3.602 local terms energy: -182.366580 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -50.084 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -22.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -478.714561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.714561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.714561 (E_RNA) where: Base-Base interactions energy: -293.093 where: short stacking energy: -129.551 Base-Backbone interact. energy: -0.772 local terms energy: -184.849627 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -46.913 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -30.369 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: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -448.047441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.047441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.047441 (E_RNA) where: Base-Base interactions energy: -289.784 where: short stacking energy: -132.129 Base-Backbone interact. energy: 1.517 local terms energy: -159.779892 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -305.303717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.303717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.303717 (E_RNA) where: Base-Base interactions energy: -148.245 where: short stacking energy: -83.748 Base-Backbone interact. energy: 1.023 local terms energy: -158.082049 where: bonds (distance) C4'-P energy: -41.680 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -262.227280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.227280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.227280 (E_RNA) where: Base-Base interactions energy: -114.871 where: short stacking energy: -60.917 Base-Backbone interact. energy: 1.779 local terms energy: -149.135259 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -39.991 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -811.648923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.648923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.648923 (E_RNA) where: Base-Base interactions energy: -578.903 where: short stacking energy: -233.255 Base-Backbone interact. energy: -0.589 local terms energy: -232.157432 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -30.535 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -780.883062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.883062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.883062 (E_RNA) where: Base-Base interactions energy: -524.598 where: short stacking energy: -213.718 Base-Backbone interact. energy: -1.117 local terms energy: -255.168429 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -38.790 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -722.950639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.950639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.950639 (E_RNA) where: Base-Base interactions energy: -494.138 where: short stacking energy: -216.361 Base-Backbone interact. energy: -0.053 local terms energy: -228.760037 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -64.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -572.878088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.878088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.878088 (E_RNA) where: Base-Base interactions energy: -370.235 where: short stacking energy: -182.150 Base-Backbone interact. energy: 1.600 local terms energy: -204.242614 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -588.310312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.310312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.310312 (E_RNA) where: Base-Base interactions energy: -385.143 where: short stacking energy: -178.199 Base-Backbone interact. energy: 0.231 local terms energy: -203.398115 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -44.396 flat angles C4'-P-C4' energy: -41.306 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -43.790 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: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -475.593614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.593614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.593614 (E_RNA) where: Base-Base interactions energy: -300.134 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.909 local terms energy: -174.550258 where: bonds (distance) C4'-P energy: -51.904 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -488.379945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.379945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.379945 (E_RNA) where: Base-Base interactions energy: -319.075 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.333 local terms energy: -168.971391 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -33.499 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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -478.944665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.944665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.944665 (E_RNA) where: Base-Base interactions energy: -311.905 where: short stacking energy: -147.145 Base-Backbone interact. energy: 0.881 local terms energy: -167.920782 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -28.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -271.257681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.257681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.257681 (E_RNA) where: Base-Base interactions energy: -131.511 where: short stacking energy: -71.083 Base-Backbone interact. energy: 1.417 local terms energy: -141.163288 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -233.297896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.297896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.297896 (E_RNA) where: Base-Base interactions energy: -99.716 where: short stacking energy: -85.680 Base-Backbone interact. energy: 1.093 local terms energy: -134.674582 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -821.928836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.928836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.928836 (E_RNA) where: Base-Base interactions energy: -579.887 where: short stacking energy: -240.949 Base-Backbone interact. energy: -1.399 local terms energy: -240.643401 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -55.895 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -69.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -782.730351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.730351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.730351 (E_RNA) where: Base-Base interactions energy: -538.329 where: short stacking energy: -225.403 Base-Backbone interact. energy: -1.002 local terms energy: -243.398909 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -32.079 tors. eta vs tors. theta energy: -66.267 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -723.228055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.228055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.228055 (E_RNA) where: Base-Base interactions energy: -505.893 where: short stacking energy: -209.865 Base-Backbone interact. energy: 0.011 local terms energy: -217.346562 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -47.702 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -61.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -582.933033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.933033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.933033 (E_RNA) where: Base-Base interactions energy: -367.526 where: short stacking energy: -179.867 Base-Backbone interact. energy: -1.350 local terms energy: -214.057172 where: bonds (distance) C4'-P energy: -44.761 bonds (distance) P-C4' energy: -52.055 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -41.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -615.015934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.015934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.015934 (E_RNA) where: Base-Base interactions energy: -394.837 where: short stacking energy: -192.729 Base-Backbone interact. energy: -0.371 local terms energy: -219.808089 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -56.920 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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -511.159433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.159433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.159433 (E_RNA) where: Base-Base interactions energy: -327.528 where: short stacking energy: -160.986 Base-Backbone interact. energy: 1.183 local terms energy: -184.814526 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -37.468 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: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -482.117175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.117175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.117175 (E_RNA) where: Base-Base interactions energy: -301.145 where: short stacking energy: -140.448 Base-Backbone interact. energy: -0.595 local terms energy: -180.376984 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -436.657340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.657340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.657340 (E_RNA) where: Base-Base interactions energy: -268.043 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.805 local terms energy: -167.810036 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -304.217120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.217120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.217120 (E_RNA) where: Base-Base interactions energy: -161.038 where: short stacking energy: -98.739 Base-Backbone interact. energy: -0.622 local terms energy: -142.557244 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -34.543 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -16.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -210.157690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.157690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.157690 (E_RNA) where: Base-Base interactions energy: -75.553 where: short stacking energy: -69.017 Base-Backbone interact. energy: 1.228 local terms energy: -135.832699 where: bonds (distance) C4'-P energy: -34.018 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: 5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -827.514460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.514460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.514460 (E_RNA) where: Base-Base interactions energy: -574.118 where: short stacking energy: -232.005 Base-Backbone interact. energy: -1.284 local terms energy: -252.113034 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -57.970 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -63.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -771.518436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.518436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.518436 (E_RNA) where: Base-Base interactions energy: -532.792 where: short stacking energy: -225.616 Base-Backbone interact. energy: -1.063 local terms energy: -237.664325 where: bonds (distance) C4'-P energy: -48.802 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -30.007 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: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -756.986953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.986953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.986953 (E_RNA) where: Base-Base interactions energy: -528.246 where: short stacking energy: -207.677 Base-Backbone interact. energy: 0.202 local terms energy: -228.942856 where: bonds (distance) C4'-P energy: -41.313 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -62.970 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: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -623.424385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.424385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.424385 (E_RNA) where: Base-Base interactions energy: -412.246 where: short stacking energy: -194.500 Base-Backbone interact. energy: -0.592 local terms energy: -210.586308 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -566.620889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.620889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.620889 (E_RNA) where: Base-Base interactions energy: -369.617 where: short stacking energy: -168.724 Base-Backbone interact. energy: -1.070 local terms energy: -195.934616 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -42.695 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: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -502.937523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.937523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.937523 (E_RNA) where: Base-Base interactions energy: -326.725 where: short stacking energy: -144.175 Base-Backbone interact. energy: -0.867 local terms energy: -175.345758 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -27.877 tors. eta vs tors. theta energy: -29.061 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: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -449.227503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.227503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.227503 (E_RNA) where: Base-Base interactions energy: -271.785 where: short stacking energy: -113.316 Base-Backbone interact. energy: -0.689 local terms energy: -176.753271 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -22.629 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -450.092899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.092899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.092899 (E_RNA) where: Base-Base interactions energy: -294.204 where: short stacking energy: -123.484 Base-Backbone interact. energy: 2.126 local terms energy: -158.015599 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -25.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -275.289404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.289404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.289404 (E_RNA) where: Base-Base interactions energy: -138.214 where: short stacking energy: -90.114 Base-Backbone interact. energy: -0.708 local terms energy: -136.367030 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -40.277 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -212.709894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.709894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.709894 (E_RNA) where: Base-Base interactions energy: -68.334 where: short stacking energy: -60.828 Base-Backbone interact. energy: -1.854 local terms energy: -142.521946 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -5.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -827.729747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.729747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.729747 (E_RNA) where: Base-Base interactions energy: -573.124 where: short stacking energy: -231.137 Base-Backbone interact. energy: -1.596 local terms energy: -253.009413 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -72.872 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: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -739.831901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.831901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.831901 (E_RNA) where: Base-Base interactions energy: -491.085 where: short stacking energy: -219.915 Base-Backbone interact. energy: -0.100 local terms energy: -248.646547 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -30.623 tors. eta vs tors. theta energy: -63.996 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: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -775.566225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.566225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.566225 (E_RNA) where: Base-Base interactions energy: -545.271 where: short stacking energy: -237.127 Base-Backbone interact. energy: 0.901 local terms energy: -231.195898 where: bonds (distance) C4'-P energy: -40.496 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -36.465 tors. eta vs tors. theta energy: -68.004 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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -623.942811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.942811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.942811 (E_RNA) where: Base-Base interactions energy: -398.027 where: short stacking energy: -187.283 Base-Backbone interact. energy: -2.904 local terms energy: -223.011980 where: bonds (distance) C4'-P energy: -46.288 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -49.321 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: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -585.513311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.513311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.513311 (E_RNA) where: Base-Base interactions energy: -381.152 where: short stacking energy: -180.816 Base-Backbone interact. energy: 0.406 local terms energy: -204.766868 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -38.794 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -49.439 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: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -497.228447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.228447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.228447 (E_RNA) where: Base-Base interactions energy: -303.380 where: short stacking energy: -152.492 Base-Backbone interact. energy: 2.630 local terms energy: -196.479186 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -40.501 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -31.355 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: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -461.687546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.687546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.687546 (E_RNA) where: Base-Base interactions energy: -290.252 where: short stacking energy: -134.235 Base-Backbone interact. energy: 2.705 local terms energy: -174.141320 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -28.258 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: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -419.553912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.553912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.553912 (E_RNA) where: Base-Base interactions energy: -257.858 where: short stacking energy: -124.287 Base-Backbone interact. energy: -1.543 local terms energy: -160.153187 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -19.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -291.004778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.004778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.004778 (E_RNA) where: Base-Base interactions energy: -151.927 where: short stacking energy: -68.843 Base-Backbone interact. energy: 0.317 local terms energy: -139.395016 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -199.609522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.609522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.609522 (E_RNA) where: Base-Base interactions energy: -76.751 where: short stacking energy: -59.399 Base-Backbone interact. energy: 0.475 local terms energy: -123.333970 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: 14.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -833.341065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.341065 (E_RNA) where: Base-Base interactions energy: -595.077 where: short stacking energy: -240.165 Base-Backbone interact. energy: -1.398 local terms energy: -236.865997 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -69.391 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: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -783.020944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.020944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.020944 (E_RNA) where: Base-Base interactions energy: -552.719 where: short stacking energy: -239.303 Base-Backbone interact. energy: 2.045 local terms energy: -232.346379 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -31.045 tors. eta vs tors. theta energy: -63.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -718.382871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.382871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.382871 (E_RNA) where: Base-Base interactions energy: -476.921 where: short stacking energy: -214.461 Base-Backbone interact. energy: -0.535 local terms energy: -240.926722 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -68.316 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: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -592.761884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.761884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.761884 (E_RNA) where: Base-Base interactions energy: -389.196 where: short stacking energy: -189.891 Base-Backbone interact. energy: 3.155 local terms energy: -206.720828 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -47.110 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -611.176392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.176392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.176392 (E_RNA) where: Base-Base interactions energy: -401.066 where: short stacking energy: -187.473 Base-Backbone interact. energy: -0.968 local terms energy: -209.142179 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -48.033 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -517.587065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.587065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.587065 (E_RNA) where: Base-Base interactions energy: -332.521 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.417 local terms energy: -184.648561 where: bonds (distance) C4'-P energy: -37.829 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -486.629417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.629417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.629417 (E_RNA) where: Base-Base interactions energy: -314.908 where: short stacking energy: -144.583 Base-Backbone interact. energy: 2.882 local terms energy: -174.603125 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -444.551892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.551892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.551892 (E_RNA) where: Base-Base interactions energy: -300.134 where: short stacking energy: -128.963 Base-Backbone interact. energy: -1.154 local terms energy: -143.263810 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -38.936 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -14.178 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: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -267.421322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.421322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.421322 (E_RNA) where: Base-Base interactions energy: -124.595 where: short stacking energy: -74.865 Base-Backbone interact. energy: -1.004 local terms energy: -141.821941 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -220.327683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.327683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.327683 (E_RNA) where: Base-Base interactions energy: -78.712 where: short stacking energy: -51.315 Base-Backbone interact. energy: -3.358 local terms energy: -138.258352 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -48.517 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: 6.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -853.266864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.266864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.266864 (E_RNA) where: Base-Base interactions energy: -602.506 where: short stacking energy: -248.493 Base-Backbone interact. energy: -0.399 local terms energy: -250.362381 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -49.741 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -70.065 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: 48 Temperature: 0.950000 Total energy: -794.241111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.241111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.241111 (E_RNA) where: Base-Base interactions energy: -568.081 where: short stacking energy: -230.220 Base-Backbone interact. energy: -1.679 local terms energy: -224.481182 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -61.719 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -720.434060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.434060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.434060 (E_RNA) where: Base-Base interactions energy: -490.571 where: short stacking energy: -212.173 Base-Backbone interact. energy: -0.538 local terms energy: -229.324712 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -48.399 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -66.033 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -595.359066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.359066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359066 (E_RNA) where: Base-Base interactions energy: -384.598 where: short stacking energy: -183.279 Base-Backbone interact. energy: -0.118 local terms energy: -210.642679 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -34.212 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -602.196559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.196559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.196559 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -182.885 Base-Backbone interact. energy: -2.248 local terms energy: -213.975101 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -46.443 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -48.907 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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -504.244898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.244898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244898 (E_RNA) where: Base-Base interactions energy: -329.768 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.220 local terms energy: -174.256418 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -472.669985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.669985 (E_RNA) where: Base-Base interactions energy: -295.290 where: short stacking energy: -139.747 Base-Backbone interact. energy: 0.064 local terms energy: -177.444120 where: bonds (distance) C4'-P energy: -34.772 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -25.896 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: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -459.976156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.976156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.976156 (E_RNA) where: Base-Base interactions energy: -280.950 where: short stacking energy: -132.531 Base-Backbone interact. energy: 0.275 local terms energy: -179.300639 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -46.761 flat angles P-C4'-P energy: -30.809 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: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -225.483411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.483411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.483411 (E_RNA) where: Base-Base interactions energy: -88.999 where: short stacking energy: -79.191 Base-Backbone interact. energy: -1.295 local terms energy: -135.189496 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -22.198 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: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -256.569507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.569507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.569507 (E_RNA) where: Base-Base interactions energy: -122.469 where: short stacking energy: -69.996 Base-Backbone interact. energy: -0.468 local terms energy: -133.632451 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: 5.016 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: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -835.918770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.918770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.918770 (E_RNA) where: Base-Base interactions energy: -593.295 where: short stacking energy: -239.755 Base-Backbone interact. energy: -2.330 local terms energy: -240.293224 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -68.061 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: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -801.474215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.474215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.474215 (E_RNA) where: Base-Base interactions energy: -564.708 where: short stacking energy: -220.443 Base-Backbone interact. energy: -1.875 local terms energy: -234.890575 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -719.523919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.523919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.523919 (E_RNA) where: Base-Base interactions energy: -489.802 where: short stacking energy: -220.049 Base-Backbone interact. energy: -0.648 local terms energy: -229.074675 where: bonds (distance) C4'-P energy: -49.959 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -49.661 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -616.379305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.379305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.379305 (E_RNA) where: Base-Base interactions energy: -399.723 where: short stacking energy: -180.095 Base-Backbone interact. energy: -0.718 local terms energy: -215.938539 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -602.180084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.180084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.180084 (E_RNA) where: Base-Base interactions energy: -392.573 where: short stacking energy: -201.083 Base-Backbone interact. energy: 2.579 local terms energy: -212.186096 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -61.516 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: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -504.800044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.800044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.800044 (E_RNA) where: Base-Base interactions energy: -305.959 where: short stacking energy: -135.764 Base-Backbone interact. energy: 1.300 local terms energy: -200.140743 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -29.946 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: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -503.644818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.644818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.644818 (E_RNA) where: Base-Base interactions energy: -321.074 where: short stacking energy: -130.928 Base-Backbone interact. energy: -1.422 local terms energy: -181.149033 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -37.317 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -29.958 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: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -454.006476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.006476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.006476 (E_RNA) where: Base-Base interactions energy: -285.053 where: short stacking energy: -121.527 Base-Backbone interact. energy: 2.118 local terms energy: -171.070987 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -30.050 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -226.779306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.779306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.779306 (E_RNA) where: Base-Base interactions energy: -87.313 where: short stacking energy: -62.416 Base-Backbone interact. energy: -2.140 local terms energy: -137.325928 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -7.768 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: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -276.569172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.569172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.569172 (E_RNA) where: Base-Base interactions energy: -123.269 where: short stacking energy: -67.436 Base-Backbone interact. energy: 0.348 local terms energy: -153.648174 where: bonds (distance) C4'-P energy: -39.236 bonds (distance) P-C4' energy: -36.179 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -827.959222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.959222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.959222 (E_RNA) where: Base-Base interactions energy: -578.327 where: short stacking energy: -225.163 Base-Backbone interact. energy: -2.303 local terms energy: -247.328835 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -798.891626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.891626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.891626 (E_RNA) where: Base-Base interactions energy: -549.804 where: short stacking energy: -216.131 Base-Backbone interact. energy: -1.894 local terms energy: -247.193667 where: bonds (distance) C4'-P energy: -51.830 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -45.030 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -61.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -743.392582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.392582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.392582 (E_RNA) where: Base-Base interactions energy: -505.220 where: short stacking energy: -218.990 Base-Backbone interact. energy: -0.856 local terms energy: -237.317106 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -69.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -615.531606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.531606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.531606 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -159.913 Base-Backbone interact. energy: -1.480 local terms energy: -216.321036 where: bonds (distance) C4'-P energy: -49.008 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -44.890 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -41.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -596.504819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.504819 (E_RNA) where: Base-Base interactions energy: -385.683 where: short stacking energy: -175.516 Base-Backbone interact. energy: -1.410 local terms energy: -209.411230 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -55.405 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: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -500.532496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.532496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.532496 (E_RNA) where: Base-Base interactions energy: -321.328 where: short stacking energy: -134.458 Base-Backbone interact. energy: -0.595 local terms energy: -178.609018 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -28.191 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -455.622912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.622912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.622912 (E_RNA) where: Base-Base interactions energy: -289.189 where: short stacking energy: -135.739 Base-Backbone interact. energy: 0.551 local terms energy: -166.985303 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -43.604 flat angles P-C4'-P energy: -22.792 tors. eta vs tors. theta energy: -26.277 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: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -426.083940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.083940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.083940 (E_RNA) where: Base-Base interactions energy: -254.676 where: short stacking energy: -119.901 Base-Backbone interact. energy: 0.284 local terms energy: -171.692202 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -28.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -209.137877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.137877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.137877 (E_RNA) where: Base-Base interactions energy: -75.434 where: short stacking energy: -56.007 Base-Backbone interact. energy: -0.024 local terms energy: -133.680395 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: 9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -211.885634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.885634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.885634 (E_RNA) where: Base-Base interactions energy: -71.080 where: short stacking energy: -59.377 Base-Backbone interact. energy: -0.719 local terms energy: -140.086327 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -41.515 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -822.834101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.834101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.834101 (E_RNA) where: Base-Base interactions energy: -573.799 where: short stacking energy: -229.829 Base-Backbone interact. energy: -0.674 local terms energy: -248.361080 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -54.858 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -72.060 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: 51 Temperature: 0.950000 Total energy: -799.110619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.110619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.110619 (E_RNA) where: Base-Base interactions energy: -552.497 where: short stacking energy: -231.669 Base-Backbone interact. energy: -2.429 local terms energy: -244.184940 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -67.192 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: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -757.774603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.774603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.774603 (E_RNA) where: Base-Base interactions energy: -518.849 where: short stacking energy: -222.260 Base-Backbone interact. energy: -0.849 local terms energy: -238.077084 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -66.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -645.044972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.044972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.044972 (E_RNA) where: Base-Base interactions energy: -425.550 where: short stacking energy: -198.850 Base-Backbone interact. energy: -1.717 local terms energy: -217.778275 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -54.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -633.917288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.917288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.917288 (E_RNA) where: Base-Base interactions energy: -423.991 where: short stacking energy: -185.573 Base-Backbone interact. energy: 0.798 local terms energy: -210.724198 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -508.252405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.252405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.252405 (E_RNA) where: Base-Base interactions energy: -331.214 where: short stacking energy: -143.112 Base-Backbone interact. energy: -0.861 local terms energy: -176.177279 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -31.479 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: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -486.611717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.611717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611717 (E_RNA) where: Base-Base interactions energy: -303.852 where: short stacking energy: -130.292 Base-Backbone interact. energy: -1.003 local terms energy: -181.755951 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -45.996 flat angles C4'-P-C4' energy: -41.152 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -33.687 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: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -404.028328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.028328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.028328 (E_RNA) where: Base-Base interactions energy: -245.684 where: short stacking energy: -125.625 Base-Backbone interact. energy: 0.401 local terms energy: -158.745938 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -39.211 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -218.750392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.750392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.750392 (E_RNA) where: Base-Base interactions energy: -82.298 where: short stacking energy: -64.152 Base-Backbone interact. energy: 0.670 local terms energy: -137.122865 where: bonds (distance) C4'-P energy: -35.686 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: 3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -245.558224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.558224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.558224 (E_RNA) where: Base-Base interactions energy: -119.217 where: short stacking energy: -81.181 Base-Backbone interact. energy: -1.016 local terms energy: -125.325732 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -3.775 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: 6 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -816.870997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.870997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.870997 (E_RNA) where: Base-Base interactions energy: -569.251 where: short stacking energy: -232.655 Base-Backbone interact. energy: -0.061 local terms energy: -247.559089 where: bonds (distance) C4'-P energy: -48.575 bonds (distance) P-C4' energy: -43.610 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -814.475583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.475583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.475583 (E_RNA) where: Base-Base interactions energy: -573.450 where: short stacking energy: -234.478 Base-Backbone interact. energy: -0.674 local terms energy: -240.351574 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -57.720 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -67.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -761.925543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.925543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.925543 (E_RNA) where: Base-Base interactions energy: -525.732 where: short stacking energy: -228.250 Base-Backbone interact. energy: -0.859 local terms energy: -235.334559 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -27.579 tors. eta vs tors. theta energy: -71.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -624.191232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.191232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.191232 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -206.418 Base-Backbone interact. energy: 0.096 local terms energy: -205.564740 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -52.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -613.971057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.971057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.971057 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.164 local terms energy: -215.843340 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -549.229923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.229923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.229923 (E_RNA) where: Base-Base interactions energy: -383.614 where: short stacking energy: -157.924 Base-Backbone interact. energy: 5.210 local terms energy: -170.826522 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -45.496 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -29.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -487.639142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.639142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.639142 (E_RNA) where: Base-Base interactions energy: -309.194 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.408 local terms energy: -178.037072 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -39.856 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -34.092 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: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -485.302976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.302976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.302976 (E_RNA) where: Base-Base interactions energy: -303.358 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.718 local terms energy: -181.226878 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -50.172 flat angles C4'-P-C4' energy: -42.020 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -270.675862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.675862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.675862 (E_RNA) where: Base-Base interactions energy: -129.979 where: short stacking energy: -91.944 Base-Backbone interact. energy: -1.132 local terms energy: -139.564793 where: bonds (distance) C4'-P energy: -32.952 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -4.747 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: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -203.074025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.074025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.074025 (E_RNA) where: Base-Base interactions energy: -87.806 where: short stacking energy: -72.072 Base-Backbone interact. energy: 2.606 local terms energy: -117.873837 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -35.601 flat angles P-C4'-P energy: -1.527 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: 1, replica: 6 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -831.372956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.372956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.372956 (E_RNA) where: Base-Base interactions energy: -582.149 where: short stacking energy: -226.344 Base-Backbone interact. energy: -1.316 local terms energy: -247.907817 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -777.971527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.971527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.971527 (E_RNA) where: Base-Base interactions energy: -534.033 where: short stacking energy: -201.308 Base-Backbone interact. energy: -2.342 local terms energy: -241.596140 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -55.604 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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -753.780176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.780176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.780176 (E_RNA) where: Base-Base interactions energy: -513.629 where: short stacking energy: -232.630 Base-Backbone interact. energy: -0.073 local terms energy: -240.078213 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -70.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -631.634036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.634036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.634036 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -199.930 Base-Backbone interact. energy: -0.183 local terms energy: -233.891418 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -48.460 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -54.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -615.825452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.825452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.825452 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -181.670 Base-Backbone interact. energy: -1.035 local terms energy: -186.068128 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -31.064 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -538.265417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.265417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.265417 (E_RNA) where: Base-Base interactions energy: -355.372 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.873 local terms energy: -182.020643 where: bonds (distance) C4'-P energy: -43.205 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -499.582512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.582512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.582512 (E_RNA) where: Base-Base interactions energy: -330.755 where: short stacking energy: -139.192 Base-Backbone interact. energy: -0.994 local terms energy: -167.833145 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -37.735 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -469.021141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.021141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.021141 (E_RNA) where: Base-Base interactions energy: -283.079 where: short stacking energy: -141.443 Base-Backbone interact. energy: -0.445 local terms energy: -185.497303 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -41.175 flat angles C4'-P-C4' energy: -45.983 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -36.862 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: 9, replica: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -236.876254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.876254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.876254 (E_RNA) where: Base-Base interactions energy: -93.089 where: short stacking energy: -71.927 Base-Backbone interact. energy: -0.510 local terms energy: -143.277543 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -210.792379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.792379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.792379 (E_RNA) where: Base-Base interactions energy: -84.613 where: short stacking energy: -78.543 Base-Backbone interact. energy: 2.626 local terms energy: -128.804789 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: 0.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -814.412216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.412216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.412216 (E_RNA) where: Base-Base interactions energy: -563.852 where: short stacking energy: -218.199 Base-Backbone interact. energy: -2.611 local terms energy: -247.949212 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -793.062163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.062163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.062163 (E_RNA) where: Base-Base interactions energy: -549.726 where: short stacking energy: -223.994 Base-Backbone interact. energy: -1.844 local terms energy: -241.492060 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -70.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -743.568420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.568420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.568420 (E_RNA) where: Base-Base interactions energy: -512.693 where: short stacking energy: -212.212 Base-Backbone interact. energy: -0.172 local terms energy: -230.703359 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -41.559 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -66.661 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: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -641.448582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.448582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.448582 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -182.051 Base-Backbone interact. energy: 2.602 local terms energy: -223.023809 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -49.776 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -47.006 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: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -625.755670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.755670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.755670 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -191.666 Base-Backbone interact. energy: -0.213 local terms energy: -213.299286 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -51.353 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -558.006277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.006277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.006277 (E_RNA) where: Base-Base interactions energy: -352.875 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.398 local terms energy: -204.733032 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -42.518 flat angles P-C4'-P energy: -25.862 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: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -520.090560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.090560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.090560 (E_RNA) where: Base-Base interactions energy: -327.475 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.621 local terms energy: -191.994493 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -463.202200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.202200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.202200 (E_RNA) where: Base-Base interactions energy: -283.392 where: short stacking energy: -137.180 Base-Backbone interact. energy: -1.342 local terms energy: -178.468582 where: bonds (distance) C4'-P energy: -38.769 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -217.386584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.386584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.386584 (E_RNA) where: Base-Base interactions energy: -91.682 where: short stacking energy: -71.391 Base-Backbone interact. energy: -1.203 local terms energy: -124.501577 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -204.342092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.342092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.342092 (E_RNA) where: Base-Base interactions energy: -87.630 where: short stacking energy: -57.787 Base-Backbone interact. energy: -1.652 local terms energy: -115.059674 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: 3.474 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -823.412525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.412525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.412525 (E_RNA) where: Base-Base interactions energy: -582.828 where: short stacking energy: -248.429 Base-Backbone interact. energy: -0.436 local terms energy: -240.148453 where: bonds (distance) C4'-P energy: -34.094 bonds (distance) P-C4' energy: -53.593 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -30.277 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -799.273499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.273499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.273499 (E_RNA) where: Base-Base interactions energy: -563.656 where: short stacking energy: -218.319 Base-Backbone interact. energy: -0.700 local terms energy: -234.917066 where: bonds (distance) C4'-P energy: -43.163 bonds (distance) P-C4' energy: -48.920 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -70.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -751.305685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.305685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.305685 (E_RNA) where: Base-Base interactions energy: -520.156 where: short stacking energy: -219.695 Base-Backbone interact. energy: -0.233 local terms energy: -230.916529 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -66.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -698.687331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.687331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.687331 (E_RNA) where: Base-Base interactions energy: -480.284 where: short stacking energy: -200.784 Base-Backbone interact. energy: -0.797 local terms energy: -217.606381 where: bonds (distance) C4'-P energy: -39.737 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -57.141 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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -596.803760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.803760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.803760 (E_RNA) where: Base-Base interactions energy: -407.683 where: short stacking energy: -179.949 Base-Backbone interact. energy: 1.717 local terms energy: -190.837312 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -45.074 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -538.206426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.206426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206426 (E_RNA) where: Base-Base interactions energy: -366.487 where: short stacking energy: -179.750 Base-Backbone interact. energy: -0.089 local terms energy: -171.630260 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -37.152 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -38.921 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -544.988053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.988053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.988053 (E_RNA) where: Base-Base interactions energy: -353.431 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.329 local terms energy: -191.228337 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -27.827 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -462.372142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.372142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.372142 (E_RNA) where: Base-Base interactions energy: -296.101 where: short stacking energy: -140.216 Base-Backbone interact. energy: 1.156 local terms energy: -167.427347 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -30.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -227.903289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.903289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.903289 (E_RNA) where: Base-Base interactions energy: -87.875 where: short stacking energy: -78.820 Base-Backbone interact. energy: 0.044 local terms energy: -140.072198 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -27.944 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -214.672004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.672004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.672004 (E_RNA) where: Base-Base interactions energy: -93.663 where: short stacking energy: -64.557 Base-Backbone interact. energy: -0.434 local terms energy: -120.574296 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -829.445979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.445979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.445979 (E_RNA) where: Base-Base interactions energy: -571.827 where: short stacking energy: -224.407 Base-Backbone interact. energy: -0.984 local terms energy: -256.634952 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -72.442 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -802.809294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.809294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.809294 (E_RNA) where: Base-Base interactions energy: -556.398 where: short stacking energy: -228.927 Base-Backbone interact. energy: -0.983 local terms energy: -245.428666 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -51.132 flat angles P-C4'-P energy: -38.635 tors. eta vs tors. theta energy: -66.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -756.383099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.383099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.383099 (E_RNA) where: Base-Base interactions energy: -512.678 where: short stacking energy: -223.487 Base-Backbone interact. energy: -1.391 local terms energy: -242.313935 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -68.793 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: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -638.586156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.586156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.586156 (E_RNA) where: Base-Base interactions energy: -434.630 where: short stacking energy: -173.272 Base-Backbone interact. energy: -2.075 local terms energy: -201.881158 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -46.349 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -608.953532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.953532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.953532 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -190.527 Base-Backbone interact. energy: -1.133 local terms energy: -187.268382 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -37.922 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: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -540.013652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.013652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.013652 (E_RNA) where: Base-Base interactions energy: -357.511 where: short stacking energy: -177.258 Base-Backbone interact. energy: 2.941 local terms energy: -185.443689 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -47.363 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -503.442806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.442806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.442806 (E_RNA) where: Base-Base interactions energy: -327.846 where: short stacking energy: -132.501 Base-Backbone interact. energy: 1.115 local terms energy: -176.711492 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -37.430 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -31.861 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -489.334943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.334943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.334943 (E_RNA) where: Base-Base interactions energy: -327.563 where: short stacking energy: -135.302 Base-Backbone interact. energy: -0.672 local terms energy: -161.099945 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -39.351 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -24.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -260.224144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.224144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.224144 (E_RNA) where: Base-Base interactions energy: -133.900 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.013 local terms energy: -126.311112 where: bonds (distance) C4'-P energy: -38.153 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -0.800 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: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -194.133805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.133805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.133805 (E_RNA) where: Base-Base interactions energy: -68.287 where: short stacking energy: -61.788 Base-Backbone interact. energy: -0.563 local terms energy: -125.284039 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: 5.758 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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -825.681891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.681891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.681891 (E_RNA) where: Base-Base interactions energy: -583.168 where: short stacking energy: -233.430 Base-Backbone interact. energy: -0.294 local terms energy: -242.219065 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -70.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -802.004841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.004841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.004841 (E_RNA) where: Base-Base interactions energy: -556.712 where: short stacking energy: -237.302 Base-Backbone interact. energy: -1.379 local terms energy: -243.913364 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -33.297 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -731.903473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.903473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.903473 (E_RNA) where: Base-Base interactions energy: -511.996 where: short stacking energy: -214.240 Base-Backbone interact. energy: -0.585 local terms energy: -219.322806 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -66.522 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: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -686.004702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.004702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.004702 (E_RNA) where: Base-Base interactions energy: -462.204 where: short stacking energy: -204.344 Base-Backbone interact. energy: -0.262 local terms energy: -223.538283 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -58.366 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: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -632.170888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.170888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.170888 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -181.445 Base-Backbone interact. energy: -0.250 local terms energy: -217.269216 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -50.131 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -506.609861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.609861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609861 (E_RNA) where: Base-Base interactions energy: -335.595 where: short stacking energy: -143.521 Base-Backbone interact. energy: 3.412 local terms energy: -174.427017 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -25.841 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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -526.407559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.407559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.407559 (E_RNA) where: Base-Base interactions energy: -350.667 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.083 local terms energy: -175.656995 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -33.970 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: 57 Temperature: 1.250000 Total energy: -488.025017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.025017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.025017 (E_RNA) where: Base-Base interactions energy: -306.322 where: short stacking energy: -152.593 Base-Backbone interact. energy: 0.489 local terms energy: -182.192792 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -36.730 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -34.517 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -269.083253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.083253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.083253 (E_RNA) where: Base-Base interactions energy: -137.837 where: short stacking energy: -81.560 Base-Backbone interact. energy: -0.726 local terms energy: -130.519781 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -19.674 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -217.163437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.163437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.163437 (E_RNA) where: Base-Base interactions energy: -85.993 where: short stacking energy: -59.805 Base-Backbone interact. energy: -0.585 local terms energy: -130.585423 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: 1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -813.879343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.879343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.879343 (E_RNA) where: Base-Base interactions energy: -568.151 where: short stacking energy: -227.907 Base-Backbone interact. energy: -1.968 local terms energy: -243.760619 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -58.081 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -802.345941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.345941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.345941 (E_RNA) where: Base-Base interactions energy: -568.878 where: short stacking energy: -228.627 Base-Backbone interact. energy: -1.679 local terms energy: -231.789591 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -44.391 flat angles P-C4'-P energy: -39.738 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: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -657.196317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.196317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.196317 (E_RNA) where: Base-Base interactions energy: -437.479 where: short stacking energy: -179.268 Base-Backbone interact. energy: -0.200 local terms energy: -219.516746 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -35.820 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: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -691.017194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.017194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.017194 (E_RNA) where: Base-Base interactions energy: -471.398 where: short stacking energy: -219.195 Base-Backbone interact. energy: 0.263 local terms energy: -219.882607 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -63.504 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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -622.021623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.021623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.021623 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -195.648 Base-Backbone interact. energy: -0.237 local terms energy: -227.758539 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -48.385 flat angles C4'-P-C4' energy: -51.867 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -50.437 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: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -500.781802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.781802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.781802 (E_RNA) where: Base-Base interactions energy: -326.343 where: short stacking energy: -139.966 Base-Backbone interact. energy: -0.887 local terms energy: -173.551471 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -38.858 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -22.673 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -520.380421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.380421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.380421 (E_RNA) where: Base-Base interactions energy: -327.375 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.534 local terms energy: -192.470969 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -29.975 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -489.522415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.522415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.522415 (E_RNA) where: Base-Base interactions energy: -300.941 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.182 local terms energy: -188.398874 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -33.416 tors. eta vs tors. theta energy: -30.805 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: 58 Temperature: 1.300000 Total energy: -323.175492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.175492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.175492 (E_RNA) where: Base-Base interactions energy: -192.307 where: short stacking energy: -89.076 Base-Backbone interact. energy: 5.504 local terms energy: -136.372728 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -195.378861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.378861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.378861 (E_RNA) where: Base-Base interactions energy: -91.796 where: short stacking energy: -54.194 Base-Backbone interact. energy: -1.323 local terms energy: -102.259361 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: 15.232 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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -824.643073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.643073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.643073 (E_RNA) where: Base-Base interactions energy: -594.870 where: short stacking energy: -222.883 Base-Backbone interact. energy: 3.317 local terms energy: -233.089460 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -55.214 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -28.828 tors. eta vs tors. theta energy: -65.151 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: -798.899899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.899899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.899899 (E_RNA) where: Base-Base interactions energy: -568.009 where: short stacking energy: -214.834 Base-Backbone interact. energy: 0.623 local terms energy: -231.514273 where: bonds (distance) C4'-P energy: -48.963 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -59.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -653.083773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.083773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.083773 (E_RNA) where: Base-Base interactions energy: -438.417 where: short stacking energy: -190.573 Base-Backbone interact. energy: -0.693 local terms energy: -213.973571 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -50.395 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -705.311394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.311394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.311394 (E_RNA) where: Base-Base interactions energy: -493.704 where: short stacking energy: -209.189 Base-Backbone interact. energy: -1.176 local terms energy: -210.431127 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -29.206 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -594.054563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.054563 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -178.097 Base-Backbone interact. energy: -0.434 local terms energy: -200.365435 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -44.449 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -558.924551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.924551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.924551 (E_RNA) where: Base-Base interactions energy: -383.310 where: short stacking energy: -190.598 Base-Backbone interact. energy: -0.936 local terms energy: -174.678545 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -31.632 tors. eta vs tors. theta energy: -44.809 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: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -462.042190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.042190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.042190 (E_RNA) where: Base-Base interactions energy: -307.717 where: short stacking energy: -147.859 Base-Backbone interact. energy: 4.553 local terms energy: -158.878166 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -37.185 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -30.399 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: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -464.591552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.591552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.591552 (E_RNA) where: Base-Base interactions energy: -283.843 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.261 local terms energy: -180.488039 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -24.635 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -301.486202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.486202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.486202 (E_RNA) where: Base-Base interactions energy: -145.440 where: short stacking energy: -90.932 Base-Backbone interact. energy: 0.005 local terms energy: -156.050918 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -40.476 flat angles P-C4'-P energy: -27.753 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: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -219.923678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.923678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.923678 (E_RNA) where: Base-Base interactions energy: -83.978 where: short stacking energy: -61.732 Base-Backbone interact. energy: -0.207 local terms energy: -135.738113 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: 2.474 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: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -817.724172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.724172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.724172 (E_RNA) where: Base-Base interactions energy: -577.130 where: short stacking energy: -217.949 Base-Backbone interact. energy: -0.888 local terms energy: -239.705502 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -50.562 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -65.808 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: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -799.819719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.819719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.819719 (E_RNA) where: Base-Base interactions energy: -567.358 where: short stacking energy: -220.628 Base-Backbone interact. energy: -1.613 local terms energy: -230.848310 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -39.382 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -38.592 tors. eta vs tors. theta energy: -60.320 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -700.947905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.947905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.947905 (E_RNA) where: Base-Base interactions energy: -479.148 where: short stacking energy: -193.111 Base-Backbone interact. energy: -0.445 local terms energy: -221.354530 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -54.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -636.960035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.960035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.960035 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -200.003 Base-Backbone interact. energy: -0.713 local terms energy: -211.855298 where: bonds (distance) C4'-P energy: -35.489 bonds (distance) P-C4' energy: -44.685 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -56.752 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -609.069594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.069594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.069594 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -187.088 Base-Backbone interact. energy: -0.813 local terms energy: -211.950264 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -29.245 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -592.286150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.286150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.286150 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -182.570 Base-Backbone interact. energy: -0.783 local terms energy: -205.314308 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -50.335 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -500.029526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.029526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.029526 (E_RNA) where: Base-Base interactions energy: -332.174 where: short stacking energy: -127.562 Base-Backbone interact. energy: -0.719 local terms energy: -167.135810 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -37.080 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -26.818 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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -454.403081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.403081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.403081 (E_RNA) where: Base-Base interactions energy: -275.872 where: short stacking energy: -122.607 Base-Backbone interact. energy: -0.678 local terms energy: -177.852493 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -27.568 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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -285.642011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.642011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.642011 (E_RNA) where: Base-Base interactions energy: -129.269 where: short stacking energy: -85.710 Base-Backbone interact. energy: -1.619 local terms energy: -154.754097 where: bonds (distance) C4'-P energy: -40.095 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -38.322 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -13.803 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: 60 Temperature: 1.350000 Total energy: -305.622041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.622041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.622041 (E_RNA) where: Base-Base interactions energy: -151.735 where: short stacking energy: -73.012 Base-Backbone interact. energy: -0.445 local terms energy: -153.441585 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -820.444377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.444377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.444377 (E_RNA) where: Base-Base interactions energy: -563.496 where: short stacking energy: -225.271 Base-Backbone interact. energy: -0.633 local terms energy: -256.314934 where: bonds (distance) C4'-P energy: -55.252 bonds (distance) P-C4' energy: -44.241 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -66.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -795.312345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.312345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.312345 (E_RNA) where: Base-Base interactions energy: -554.007 where: short stacking energy: -217.366 Base-Backbone interact. energy: -1.391 local terms energy: -239.914797 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -65.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -731.821745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.821745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.821745 (E_RNA) where: Base-Base interactions energy: -504.781 where: short stacking energy: -212.915 Base-Backbone interact. energy: -1.240 local terms energy: -225.800170 where: bonds (distance) C4'-P energy: -34.829 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -63.533 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: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -668.212113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.212113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.212113 (E_RNA) where: Base-Base interactions energy: -448.206 where: short stacking energy: -196.215 Base-Backbone interact. energy: 0.180 local terms energy: -220.186453 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -54.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -601.040231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.040231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.040231 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -186.133 Base-Backbone interact. energy: 0.269 local terms energy: -211.414657 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -43.893 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -48.658 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: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -526.899154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.899154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.899154 (E_RNA) where: Base-Base interactions energy: -346.045 where: short stacking energy: -162.001 Base-Backbone interact. energy: -0.688 local terms energy: -180.165945 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -34.673 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -43.036 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: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -522.527643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.527643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.527643 (E_RNA) where: Base-Base interactions energy: -327.849 where: short stacking energy: -158.681 Base-Backbone interact. energy: 0.539 local terms energy: -195.218247 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -326.552983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.552983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.552983 (E_RNA) where: Base-Base interactions energy: -190.286 where: short stacking energy: -92.018 Base-Backbone interact. energy: -1.423 local terms energy: -134.843346 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -39.118 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -438.071797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.071797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.071797 (E_RNA) where: Base-Base interactions energy: -280.092 where: short stacking energy: -121.666 Base-Backbone interact. energy: -0.213 local terms energy: -157.766027 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -18.949 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: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -258.276524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.276524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.276524 (E_RNA) where: Base-Base interactions energy: -132.141 where: short stacking energy: -75.514 Base-Backbone interact. energy: -1.072 local terms energy: -125.063155 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: 0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -816.888953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.888953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.888953 (E_RNA) where: Base-Base interactions energy: -566.548 where: short stacking energy: -236.419 Base-Backbone interact. energy: -0.723 local terms energy: -249.617992 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -52.496 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -68.983 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: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -785.639807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.639807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.639807 (E_RNA) where: Base-Base interactions energy: -544.648 where: short stacking energy: -215.787 Base-Backbone interact. energy: -1.228 local terms energy: -239.763590 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -719.822646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.822646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.822646 (E_RNA) where: Base-Base interactions energy: -483.948 where: short stacking energy: -192.204 Base-Backbone interact. energy: -0.220 local terms energy: -235.654307 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -50.685 flat angles C4'-P-C4' energy: -44.327 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -68.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -683.822044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.822044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.822044 (E_RNA) where: Base-Base interactions energy: -458.781 where: short stacking energy: -201.814 Base-Backbone interact. energy: -1.313 local terms energy: -223.728104 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -29.228 tors. eta vs tors. theta energy: -61.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -597.445659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.445659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.445659 (E_RNA) where: Base-Base interactions energy: -399.085 where: short stacking energy: -187.794 Base-Backbone interact. energy: -0.464 local terms energy: -197.897253 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -514.194543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.194543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.194543 (E_RNA) where: Base-Base interactions energy: -326.016 where: short stacking energy: -161.565 Base-Backbone interact. energy: -0.966 local terms energy: -187.212282 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -39.017 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -539.097307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.097307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.097307 (E_RNA) where: Base-Base interactions energy: -343.923 where: short stacking energy: -168.612 Base-Backbone interact. energy: 0.322 local terms energy: -195.496545 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -45.535 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -389.590264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.590264 (E_RNA) where: Base-Base interactions energy: -224.252 where: short stacking energy: -115.531 Base-Backbone interact. energy: -0.131 local terms energy: -165.207343 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -449.189625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.189625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.189625 (E_RNA) where: Base-Base interactions energy: -277.321 where: short stacking energy: -123.903 Base-Backbone interact. energy: -0.966 local terms energy: -170.902361 where: bonds (distance) C4'-P energy: -36.280 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -32.613 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: 62 Temperature: 1.350000 Total energy: -294.975665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.975665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.975665 (E_RNA) where: Base-Base interactions energy: -138.477 where: short stacking energy: -80.160 Base-Backbone interact. energy: -0.666 local terms energy: -155.832758 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -818.461330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.461330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.461330 (E_RNA) where: Base-Base interactions energy: -576.305 where: short stacking energy: -223.916 Base-Backbone interact. energy: -1.400 local terms energy: -240.756501 where: bonds (distance) C4'-P energy: -46.720 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -46.132 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -71.375 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -759.152778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.152778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.152778 (E_RNA) where: Base-Base interactions energy: -526.928 where: short stacking energy: -222.946 Base-Backbone interact. energy: -1.825 local terms energy: -230.399219 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -42.705 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -740.084361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.084361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.084361 (E_RNA) where: Base-Base interactions energy: -518.852 where: short stacking energy: -211.528 Base-Backbone interact. energy: 0.345 local terms energy: -221.577122 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -42.089 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -29.090 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: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -671.081053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.081053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.081053 (E_RNA) where: Base-Base interactions energy: -464.943 where: short stacking energy: -201.560 Base-Backbone interact. energy: -0.545 local terms energy: -205.593140 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -41.295 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -54.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -557.691462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.691462 (E_RNA) where: Base-Base interactions energy: -358.841 where: short stacking energy: -169.417 Base-Backbone interact. energy: 0.196 local terms energy: -199.046469 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -584.969944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.969944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.969944 (E_RNA) where: Base-Base interactions energy: -384.083 where: short stacking energy: -183.069 Base-Backbone interact. energy: -0.964 local terms energy: -199.923384 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -517.678073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.678073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.678073 (E_RNA) where: Base-Base interactions energy: -336.369 where: short stacking energy: -144.034 Base-Backbone interact. energy: 0.679 local terms energy: -181.988658 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -42.602 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -33.713 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: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -479.986484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.986484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.986484 (E_RNA) where: Base-Base interactions energy: -315.535 where: short stacking energy: -131.919 Base-Backbone interact. energy: -0.688 local terms energy: -163.763331 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -21.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -350.206882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.206882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.206882 (E_RNA) where: Base-Base interactions energy: -200.906 where: short stacking energy: -102.333 Base-Backbone interact. energy: 1.144 local terms energy: -150.444802 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -287.075258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.075258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.075258 (E_RNA) where: Base-Base interactions energy: -140.913 where: short stacking energy: -83.166 Base-Backbone interact. energy: 2.319 local terms energy: -148.481009 where: bonds (distance) C4'-P energy: -34.774 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -807.895623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.895623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.895623 (E_RNA) where: Base-Base interactions energy: -556.164 where: short stacking energy: -243.478 Base-Backbone interact. energy: -1.585 local terms energy: -250.146704 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -54.508 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -68.033 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -787.815995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.815995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.815995 (E_RNA) where: Base-Base interactions energy: -551.386 where: short stacking energy: -218.523 Base-Backbone interact. energy: -1.064 local terms energy: -235.365543 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -727.313207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.313207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.313207 (E_RNA) where: Base-Base interactions energy: -498.361 where: short stacking energy: -223.380 Base-Backbone interact. energy: -1.425 local terms energy: -227.527925 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -40.112 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -689.050252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.050252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.050252 (E_RNA) where: Base-Base interactions energy: -462.258 where: short stacking energy: -184.208 Base-Backbone interact. energy: 0.287 local terms energy: -227.079847 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -30.159 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -592.628724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.628724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.628724 (E_RNA) where: Base-Base interactions energy: -384.352 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.143 local terms energy: -208.133822 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -30.157 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -567.520502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.520502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.520502 (E_RNA) where: Base-Base interactions energy: -367.089 where: short stacking energy: -184.929 Base-Backbone interact. energy: -1.129 local terms energy: -199.302399 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -529.039245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.039245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.039245 (E_RNA) where: Base-Base interactions energy: -331.090 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.559 local terms energy: -197.390101 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -462.560717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.560717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.560717 (E_RNA) where: Base-Base interactions energy: -289.567 where: short stacking energy: -128.777 Base-Backbone interact. energy: -0.376 local terms energy: -172.618084 where: bonds (distance) C4'-P energy: -33.221 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -347.151214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.151214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.151214 (E_RNA) where: Base-Base interactions energy: -206.190 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.742 local terms energy: -140.218697 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -40.497 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -218.363170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.363170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.363170 (E_RNA) where: Base-Base interactions energy: -116.224 where: short stacking energy: -71.986 Base-Backbone interact. energy: -0.655 local terms energy: -101.483978 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -37.231 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 3.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -812.585686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.585686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.585686 (E_RNA) where: Base-Base interactions energy: -559.204 where: short stacking energy: -231.550 Base-Backbone interact. energy: 0.246 local terms energy: -253.628256 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -53.267 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -62.259 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: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -817.322329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.322329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.322329 (E_RNA) where: Base-Base interactions energy: -588.121 where: short stacking energy: -241.004 Base-Backbone interact. energy: -0.345 local terms energy: -228.855705 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -701.387813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.387813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.387813 (E_RNA) where: Base-Base interactions energy: -466.141 where: short stacking energy: -218.598 Base-Backbone interact. energy: -0.275 local terms energy: -234.971807 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -52.798 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -63.790 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: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -686.082892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.082892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.082892 (E_RNA) where: Base-Base interactions energy: -465.075 where: short stacking energy: -213.841 Base-Backbone interact. energy: -0.125 local terms energy: -220.883061 where: bonds (distance) C4'-P energy: -48.217 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -45.489 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -59.468 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: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -579.861664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.861664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.861664 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -192.611 Base-Backbone interact. energy: -0.614 local terms energy: -192.257700 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -41.896 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -38.592 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: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -551.553646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.553646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.553646 (E_RNA) where: Base-Base interactions energy: -380.906 where: short stacking energy: -170.515 Base-Backbone interact. energy: 1.380 local terms energy: -172.028341 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -41.071 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -528.411836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.411836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.411836 (E_RNA) where: Base-Base interactions energy: -357.746 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.697 local terms energy: -169.968615 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -37.465 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -369.747507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.747507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.747507 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -113.713 Base-Backbone interact. energy: -1.083 local terms energy: -156.073097 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -431.676980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.676980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.676980 (E_RNA) where: Base-Base interactions energy: -278.866 where: short stacking energy: -129.400 Base-Backbone interact. energy: 3.629 local terms energy: -156.439880 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -42.124 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -19.392 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -205.436511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.436511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.436511 (E_RNA) where: Base-Base interactions energy: -72.412 where: short stacking energy: -60.882 Base-Backbone interact. energy: 0.421 local terms energy: -133.445207 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -1.934 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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -808.571322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.571322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.571322 (E_RNA) where: Base-Base interactions energy: -570.991 where: short stacking energy: -220.675 Base-Backbone interact. energy: -2.220 local terms energy: -235.361055 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -51.018 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -67.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -789.545556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.545556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.545556 (E_RNA) where: Base-Base interactions energy: -558.429 where: short stacking energy: -211.026 Base-Backbone interact. energy: 0.096 local terms energy: -231.212974 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -684.276561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.276561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.276561 (E_RNA) where: Base-Base interactions energy: -447.850 where: short stacking energy: -196.171 Base-Backbone interact. energy: 1.640 local terms energy: -238.067207 where: bonds (distance) C4'-P energy: -39.010 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -50.600 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -60.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -688.150260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.150260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.150260 (E_RNA) where: Base-Base interactions energy: -469.166 where: short stacking energy: -196.252 Base-Backbone interact. energy: -1.056 local terms energy: -217.928027 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -28.502 tors. eta vs tors. theta energy: -58.754 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -605.058667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.058667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.058667 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -185.748 Base-Backbone interact. energy: 0.076 local terms energy: -202.033884 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -44.397 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: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -567.368431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.368431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.368431 (E_RNA) where: Base-Base interactions energy: -380.377 where: short stacking energy: -170.880 Base-Backbone interact. energy: -2.139 local terms energy: -184.852393 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -482.298530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.298530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.298530 (E_RNA) where: Base-Base interactions energy: -301.365 where: short stacking energy: -146.343 Base-Backbone interact. energy: 0.294 local terms energy: -181.227110 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -48.524 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -387.389159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.389159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.389159 (E_RNA) where: Base-Base interactions energy: -234.428 where: short stacking energy: -99.931 Base-Backbone interact. energy: -0.529 local terms energy: -152.432350 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -26.046 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: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -375.037553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.037553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.037553 (E_RNA) where: Base-Base interactions energy: -223.534 where: short stacking energy: -93.136 Base-Backbone interact. energy: 2.560 local terms energy: -154.064083 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -38.086 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -9.409 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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -206.024612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.024612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.024612 (E_RNA) where: Base-Base interactions energy: -78.786 where: short stacking energy: -75.825 Base-Backbone interact. energy: -0.576 local terms energy: -126.662774 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -812.256333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.256333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.256333 (E_RNA) where: Base-Base interactions energy: -563.937 where: short stacking energy: -225.415 Base-Backbone interact. energy: -1.544 local terms energy: -246.775036 where: bonds (distance) C4'-P energy: -48.665 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -67.311 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -785.981738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.981738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.981738 (E_RNA) where: Base-Base interactions energy: -553.688 where: short stacking energy: -221.142 Base-Backbone interact. energy: -0.033 local terms energy: -232.260244 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -56.340 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -61.837 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: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -703.743668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.743668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.743668 (E_RNA) where: Base-Base interactions energy: -469.364 where: short stacking energy: -202.874 Base-Backbone interact. energy: -2.802 local terms energy: -231.577706 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -71.483 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -660.034345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.034345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.034345 (E_RNA) where: Base-Base interactions energy: -453.066 where: short stacking energy: -197.034 Base-Backbone interact. energy: -0.753 local terms energy: -206.214518 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -50.703 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -581.715552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.715552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.715552 (E_RNA) where: Base-Base interactions energy: -380.827 where: short stacking energy: -179.883 Base-Backbone interact. energy: -0.864 local terms energy: -200.023917 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -46.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -528.572359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.572359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.572359 (E_RNA) where: Base-Base interactions energy: -345.231 where: short stacking energy: -136.109 Base-Backbone interact. energy: -1.627 local terms energy: -181.714861 where: bonds (distance) C4'-P energy: -40.461 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -538.754785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.754785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.754785 (E_RNA) where: Base-Base interactions energy: -358.918 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.940 local terms energy: -178.896534 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -375.624901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.624901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.624901 (E_RNA) where: Base-Base interactions energy: -218.035 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.516 local terms energy: -157.073645 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -14.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -363.956426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.956426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.956426 (E_RNA) where: Base-Base interactions energy: -224.260 where: short stacking energy: -120.280 Base-Backbone interact. energy: 1.174 local terms energy: -140.870323 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -230.501701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.501701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.501701 (E_RNA) where: Base-Base interactions energy: -117.506 where: short stacking energy: -82.696 Base-Backbone interact. energy: -0.104 local terms energy: -112.892655 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -818.919163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.919163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.919163 (E_RNA) where: Base-Base interactions energy: -579.708 where: short stacking energy: -231.392 Base-Backbone interact. energy: -1.892 local terms energy: -237.319347 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -61.855 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: 68 Temperature: 0.950000 Total energy: -769.307979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.307979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.307979 (E_RNA) where: Base-Base interactions energy: -544.227 where: short stacking energy: -218.083 Base-Backbone interact. energy: -2.258 local terms energy: -222.822936 where: bonds (distance) C4'-P energy: -36.618 bonds (distance) P-C4' energy: -44.855 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -59.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -709.732155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.732155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.732155 (E_RNA) where: Base-Base interactions energy: -487.463 where: short stacking energy: -202.805 Base-Backbone interact. energy: 3.587 local terms energy: -225.856040 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -45.734 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -64.209 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -642.054422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.054422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.054422 (E_RNA) where: Base-Base interactions energy: -439.633 where: short stacking energy: -179.210 Base-Backbone interact. energy: -0.370 local terms energy: -202.051626 where: bonds (distance) C4'-P energy: -33.589 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -45.396 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -52.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -616.770403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.770403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.770403 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -179.568 Base-Backbone interact. energy: 0.220 local terms energy: -205.815772 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -476.157829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.157829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.157829 (E_RNA) where: Base-Base interactions energy: -297.172 where: short stacking energy: -143.110 Base-Backbone interact. energy: -1.337 local terms energy: -177.649038 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -27.710 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: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -537.628824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.628824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.628824 (E_RNA) where: Base-Base interactions energy: -361.916 where: short stacking energy: -163.511 Base-Backbone interact. energy: -0.771 local terms energy: -174.941142 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -28.187 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: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -351.431036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.431036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.431036 (E_RNA) where: Base-Base interactions energy: -202.357 where: short stacking energy: -97.649 Base-Backbone interact. energy: 0.609 local terms energy: -149.683473 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -42.384 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -12.126 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: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -330.945740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.945740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.945740 (E_RNA) where: Base-Base interactions energy: -212.112 where: short stacking energy: -101.954 Base-Backbone interact. energy: -1.728 local terms energy: -117.106097 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -37.135 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: 6.995 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: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -214.308479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.308479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.308479 (E_RNA) where: Base-Base interactions energy: -80.076 where: short stacking energy: -76.925 Base-Backbone interact. energy: 0.140 local terms energy: -134.372130 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -7.762 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: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -818.683150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.683150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.683150 (E_RNA) where: Base-Base interactions energy: -577.936 where: short stacking energy: -222.403 Base-Backbone interact. energy: -1.331 local terms energy: -239.416012 where: bonds (distance) C4'-P energy: -44.391 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -35.041 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -741.612927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.612927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.612927 (E_RNA) where: Base-Base interactions energy: -499.920 where: short stacking energy: -224.769 Base-Backbone interact. energy: -1.042 local terms energy: -240.651640 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -42.215 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -31.835 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: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -763.468793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.468793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.468793 (E_RNA) where: Base-Base interactions energy: -526.347 where: short stacking energy: -220.163 Base-Backbone interact. energy: 0.801 local terms energy: -237.923186 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -677.373361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.373361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.373361 (E_RNA) where: Base-Base interactions energy: -447.154 where: short stacking energy: -205.371 Base-Backbone interact. energy: -1.014 local terms energy: -229.205656 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -35.644 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: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -615.552098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.552098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.552098 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -188.565 Base-Backbone interact. energy: -0.348 local terms energy: -198.950715 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -41.529 flat angles C4'-P-C4' energy: -48.357 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -48.994 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: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -512.357594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.357594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.357594 (E_RNA) where: Base-Base interactions energy: -322.213 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.483 local terms energy: -189.660985 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -41.222 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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -536.491566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.491566 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -156.543 Base-Backbone interact. energy: -0.584 local terms energy: -181.370757 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -299.333670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.333670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.333670 (E_RNA) where: Base-Base interactions energy: -149.416 where: short stacking energy: -93.689 Base-Backbone interact. energy: -1.206 local terms energy: -148.711995 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -339.022005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.022005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.022005 (E_RNA) where: Base-Base interactions energy: -184.575 where: short stacking energy: -89.866 Base-Backbone interact. energy: -1.007 local terms energy: -153.439987 where: bonds (distance) C4'-P energy: -33.776 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -28.289 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -215.954710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.954710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.954710 (E_RNA) where: Base-Base interactions energy: -98.195 where: short stacking energy: -60.486 Base-Backbone interact. energy: -1.141 local terms energy: -116.619016 where: bonds (distance) C4'-P energy: -33.570 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -0.100 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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -810.041977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.041977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.041977 (E_RNA) where: Base-Base interactions energy: -578.915 where: short stacking energy: -232.578 Base-Backbone interact. energy: -1.027 local terms energy: -230.100489 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -47.365 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -65.189 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -739.689709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.689709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.689709 (E_RNA) where: Base-Base interactions energy: -508.110 where: short stacking energy: -225.412 Base-Backbone interact. energy: -1.047 local terms energy: -230.532531 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -62.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -766.989922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.989922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.989922 (E_RNA) where: Base-Base interactions energy: -533.859 where: short stacking energy: -221.497 Base-Backbone interact. energy: -0.887 local terms energy: -232.243360 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -41.532 flat angles C4'-P-C4' energy: -46.673 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -63.506 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: 70 Temperature: 1.050000 Total energy: -688.612960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.612960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.612960 (E_RNA) where: Base-Base interactions energy: -477.839 where: short stacking energy: -188.412 Base-Backbone interact. energy: -0.667 local terms energy: -210.106461 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -44.718 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -555.444565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.444565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.444565 (E_RNA) where: Base-Base interactions energy: -367.620 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.620 local terms energy: -187.204037 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -27.964 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: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -517.483185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.483185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.483185 (E_RNA) where: Base-Base interactions energy: -339.618 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.560 local terms energy: -177.305235 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -37.793 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -34.095 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: 70 Temperature: 1.200000 Total energy: -539.579700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.579700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.579700 (E_RNA) where: Base-Base interactions energy: -357.350 where: short stacking energy: -166.724 Base-Backbone interact. energy: -1.316 local terms energy: -180.914325 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -41.005 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -32.008 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: 70 Temperature: 1.250000 Total energy: -306.383015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.383015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.383015 (E_RNA) where: Base-Base interactions energy: -164.684 where: short stacking energy: -116.183 Base-Backbone interact. energy: -0.025 local terms energy: -141.674737 where: bonds (distance) C4'-P energy: -36.212 bonds (distance) P-C4' energy: -36.512 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -350.853656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.853656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.853656 (E_RNA) where: Base-Base interactions energy: -208.786 where: short stacking energy: -116.022 Base-Backbone interact. energy: -0.468 local terms energy: -141.600373 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -218.237932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.237932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237932 (E_RNA) where: Base-Base interactions energy: -82.852 where: short stacking energy: -79.521 Base-Backbone interact. energy: 0.361 local terms energy: -135.747019 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -7.169 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: 1, replica: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -812.376215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.376215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.376215 (E_RNA) where: Base-Base interactions energy: -569.660 where: short stacking energy: -232.360 Base-Backbone interact. energy: -2.854 local terms energy: -239.862100 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -49.298 flat angles P-C4'-P energy: -36.260 tors. eta vs tors. theta energy: -61.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -789.992530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.992530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.992530 (E_RNA) where: Base-Base interactions energy: -541.335 where: short stacking energy: -211.624 Base-Backbone interact. energy: -1.550 local terms energy: -247.108263 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -64.045 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: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -755.293011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.293011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.293011 (E_RNA) where: Base-Base interactions energy: -541.812 where: short stacking energy: -234.080 Base-Backbone interact. energy: -0.265 local terms energy: -213.215928 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -686.331732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.331732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.331732 (E_RNA) where: Base-Base interactions energy: -460.736 where: short stacking energy: -200.420 Base-Backbone interact. energy: -0.613 local terms energy: -224.982791 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -48.409 flat angles C4'-P-C4' energy: -46.815 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -54.926 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -569.694699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.694699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.694699 (E_RNA) where: Base-Base interactions energy: -360.185 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.088 local terms energy: -209.421937 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -45.079 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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -584.211182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.211182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.211182 (E_RNA) where: Base-Base interactions energy: -399.482 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.442 local terms energy: -184.287627 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -489.913428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.913428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.913428 (E_RNA) where: Base-Base interactions energy: -305.776 where: short stacking energy: -137.652 Base-Backbone interact. energy: -0.269 local terms energy: -183.868335 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -347.840202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.840202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.840202 (E_RNA) where: Base-Base interactions energy: -203.432 where: short stacking energy: -93.868 Base-Backbone interact. energy: -0.983 local terms energy: -143.424848 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -14.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -323.194585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.194585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.194585 (E_RNA) where: Base-Base interactions energy: -162.803 where: short stacking energy: -102.592 Base-Backbone interact. energy: 2.382 local terms energy: -162.773820 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -44.353 flat angles C4'-P-C4' energy: -37.974 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -17.206 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: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -218.727892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.727892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.727892 (E_RNA) where: Base-Base interactions energy: -92.655 where: short stacking energy: -80.124 Base-Backbone interact. energy: 1.098 local terms energy: -127.171344 where: bonds (distance) C4'-P energy: -34.522 bonds (distance) P-C4' energy: -40.838 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: 6.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -808.934636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.934636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.934636 (E_RNA) where: Base-Base interactions energy: -565.920 where: short stacking energy: -225.530 Base-Backbone interact. energy: -0.715 local terms energy: -242.299064 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -67.290 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: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -798.194628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.194628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.194628 (E_RNA) where: Base-Base interactions energy: -558.601 where: short stacking energy: -212.810 Base-Backbone interact. energy: -1.420 local terms energy: -238.173027 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -54.070 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -750.654517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.654517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.654517 (E_RNA) where: Base-Base interactions energy: -520.057 where: short stacking energy: -215.241 Base-Backbone interact. energy: 0.205 local terms energy: -230.802033 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -66.325 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -700.426396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.426396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.426396 (E_RNA) where: Base-Base interactions energy: -470.242 where: short stacking energy: -208.653 Base-Backbone interact. energy: -0.667 local terms energy: -229.517459 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -63.406 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: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -576.201439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.201439 (E_RNA) where: Base-Base interactions energy: -367.016 where: short stacking energy: -171.445 Base-Backbone interact. energy: -2.267 local terms energy: -206.918031 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -44.863 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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -589.299386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.299386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.299386 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -162.307 Base-Backbone interact. energy: -2.005 local terms energy: -187.830701 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -528.030145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.030145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.030145 (E_RNA) where: Base-Base interactions energy: -338.664 where: short stacking energy: -158.899 Base-Backbone interact. energy: -0.238 local terms energy: -189.128037 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -46.063 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -368.720027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.720027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.720027 (E_RNA) where: Base-Base interactions energy: -223.184 where: short stacking energy: -114.107 Base-Backbone interact. energy: -1.375 local terms energy: -144.160438 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -301.607573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.607573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.607573 (E_RNA) where: Base-Base interactions energy: -148.529 where: short stacking energy: -84.642 Base-Backbone interact. energy: -1.969 local terms energy: -151.109519 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -45.965 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -200.073527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.073527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.073527 (E_RNA) where: Base-Base interactions energy: -64.015 where: short stacking energy: -57.139 Base-Backbone interact. energy: -1.320 local terms energy: -134.738418 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: 1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -795.676335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.676335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.676335 (E_RNA) where: Base-Base interactions energy: -549.968 where: short stacking energy: -209.161 Base-Backbone interact. energy: -2.014 local terms energy: -243.694053 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -64.015 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: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -803.246967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.246967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.246967 (E_RNA) where: Base-Base interactions energy: -559.882 where: short stacking energy: -233.659 Base-Backbone interact. energy: -2.342 local terms energy: -241.023229 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -66.542 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: 73 Temperature: 1.000000 Total energy: -717.382566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.382566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.382566 (E_RNA) where: Base-Base interactions energy: -481.780 where: short stacking energy: -208.192 Base-Backbone interact. energy: -0.293 local terms energy: -235.309961 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -59.442 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -677.789096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.789096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.789096 (E_RNA) where: Base-Base interactions energy: -451.891 where: short stacking energy: -205.143 Base-Backbone interact. energy: 0.215 local terms energy: -226.113047 where: bonds (distance) C4'-P energy: -50.833 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -61.869 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -582.851275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.851275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851275 (E_RNA) where: Base-Base interactions energy: -379.585 where: short stacking energy: -172.697 Base-Backbone interact. energy: -0.504 local terms energy: -202.762225 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -38.944 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -594.433837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.433837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.433837 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -172.640 Base-Backbone interact. energy: -0.850 local terms energy: -193.174091 where: bonds (distance) C4'-P energy: -37.003 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -36.315 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -525.541990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.541990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.541990 (E_RNA) where: Base-Base interactions energy: -340.033 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.672 local terms energy: -184.836121 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -38.342 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -36.137 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -377.513376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.513376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.513376 (E_RNA) where: Base-Base interactions energy: -201.749 where: short stacking energy: -117.474 Base-Backbone interact. energy: -0.437 local terms energy: -175.327338 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -332.546833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.546833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.546833 (E_RNA) where: Base-Base interactions energy: -177.268 where: short stacking energy: -95.649 Base-Backbone interact. energy: -1.738 local terms energy: -153.540098 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -9.167 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -207.237684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.237684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.237684 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -55.202 Base-Backbone interact. energy: -0.440 local terms energy: -136.094992 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: 8.972 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: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -808.203967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.203967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.203967 (E_RNA) where: Base-Base interactions energy: -570.667 where: short stacking energy: -240.161 Base-Backbone interact. energy: -1.190 local terms energy: -236.346973 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -44.508 flat angles C4'-P-C4' energy: -46.480 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -68.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -795.532447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.532447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.532447 (E_RNA) where: Base-Base interactions energy: -550.474 where: short stacking energy: -229.764 Base-Backbone interact. energy: -1.382 local terms energy: -243.676305 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -48.586 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -69.079 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: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -735.216961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.216961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.216961 (E_RNA) where: Base-Base interactions energy: -495.489 where: short stacking energy: -215.660 Base-Backbone interact. energy: -1.150 local terms energy: -238.578676 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -42.195 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -34.720 tors. eta vs tors. theta energy: -64.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -692.451319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.451319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.451319 (E_RNA) where: Base-Base interactions energy: -469.640 where: short stacking energy: -204.005 Base-Backbone interact. energy: -1.302 local terms energy: -221.509447 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -615.640932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.640932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.640932 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -177.088 Base-Backbone interact. energy: 0.283 local terms energy: -207.618813 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -41.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -557.638123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.638123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.638123 (E_RNA) where: Base-Base interactions energy: -370.845 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.175 local terms energy: -186.618450 where: bonds (distance) C4'-P energy: -42.849 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -35.030 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -499.520804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.520804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.520804 (E_RNA) where: Base-Base interactions energy: -321.716 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.318 local terms energy: -177.486360 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -36.708 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -32.216 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: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -423.122162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.122162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.122162 (E_RNA) where: Base-Base interactions energy: -255.129 where: short stacking energy: -110.509 Base-Backbone interact. energy: -1.556 local terms energy: -166.436924 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -288.668729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.668729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.668729 (E_RNA) where: Base-Base interactions energy: -150.458 where: short stacking energy: -91.205 Base-Backbone interact. energy: -0.203 local terms energy: -138.008081 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -26.849 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -221.264747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.264747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.264747 (E_RNA) where: Base-Base interactions energy: -99.476 where: short stacking energy: -76.038 Base-Backbone interact. energy: -0.359 local terms energy: -121.429668 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: 15.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -809.738191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.738191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.738191 (E_RNA) where: Base-Base interactions energy: -557.245 where: short stacking energy: -238.492 Base-Backbone interact. energy: -0.051 local terms energy: -252.442219 where: bonds (distance) C4'-P energy: -42.727 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -72.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -781.366639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.366639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.366639 (E_RNA) where: Base-Base interactions energy: -550.093 where: short stacking energy: -224.731 Base-Backbone interact. energy: -0.788 local terms energy: -230.485412 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -64.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -732.092107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.092107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.092107 (E_RNA) where: Base-Base interactions energy: -503.846 where: short stacking energy: -193.058 Base-Backbone interact. energy: -0.930 local terms energy: -227.316737 where: bonds (distance) C4'-P energy: -45.217 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -32.110 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -730.775494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.775494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.775494 (E_RNA) where: Base-Base interactions energy: -489.172 where: short stacking energy: -207.556 Base-Backbone interact. energy: 0.470 local terms energy: -242.073116 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -56.365 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -71.108 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: 75 Temperature: 1.100000 Total energy: -601.957708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.957708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.957708 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -184.242 Base-Backbone interact. energy: -2.620 local terms energy: -214.462271 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -49.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -568.804370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804370 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -183.887 Base-Backbone interact. energy: -1.618 local terms energy: -195.478781 where: bonds (distance) C4'-P energy: -38.893 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -486.155245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.155245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.155245 (E_RNA) where: Base-Base interactions energy: -310.854 where: short stacking energy: -125.301 Base-Backbone interact. energy: -0.410 local terms energy: -174.890972 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -27.795 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: 75 Temperature: 1.250000 Total energy: -360.669846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.669846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.669846 (E_RNA) where: Base-Base interactions energy: -217.186 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.564 local terms energy: -142.919706 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -275.331419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.331419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.331419 (E_RNA) where: Base-Base interactions energy: -129.045 where: short stacking energy: -96.396 Base-Backbone interact. energy: 0.709 local terms energy: -146.995705 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -16.109 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -235.853705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.853705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.853705 (E_RNA) where: Base-Base interactions energy: -85.501 where: short stacking energy: -69.761 Base-Backbone interact. energy: -0.214 local terms energy: -150.138929 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -24.687 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: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -788.156665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.156665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.156665 (E_RNA) where: Base-Base interactions energy: -537.111 where: short stacking energy: -221.105 Base-Backbone interact. energy: -0.878 local terms energy: -250.167830 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -51.626 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -68.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -780.833589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.833589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.833589 (E_RNA) where: Base-Base interactions energy: -551.673 where: short stacking energy: -242.002 Base-Backbone interact. energy: -0.659 local terms energy: -228.500935 where: bonds (distance) C4'-P energy: -35.497 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -70.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -729.445937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.445937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.445937 (E_RNA) where: Base-Base interactions energy: -502.509 where: short stacking energy: -208.960 Base-Backbone interact. energy: -0.776 local terms energy: -226.161791 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -65.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -717.993304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.993304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.993304 (E_RNA) where: Base-Base interactions energy: -480.612 where: short stacking energy: -212.672 Base-Backbone interact. energy: -0.710 local terms energy: -236.671621 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -68.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -610.187021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.187021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.187021 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -185.336 Base-Backbone interact. energy: -1.972 local terms energy: -209.656306 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -573.801181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.801181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.801181 (E_RNA) where: Base-Base interactions energy: -371.996 where: short stacking energy: -181.058 Base-Backbone interact. energy: -0.040 local terms energy: -201.765216 where: bonds (distance) C4'-P energy: -40.195 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -39.442 flat angles P-C4'-P energy: -34.774 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -500.561316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.561316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.561316 (E_RNA) where: Base-Base interactions energy: -320.178 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.435 local terms energy: -179.948302 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -34.248 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -372.633015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.633015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.633015 (E_RNA) where: Base-Base interactions energy: -206.725 where: short stacking energy: -98.426 Base-Backbone interact. energy: -0.156 local terms energy: -165.751681 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -18.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -286.594973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.594973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.594973 (E_RNA) where: Base-Base interactions energy: -143.559 where: short stacking energy: -73.846 Base-Backbone interact. energy: -1.402 local terms energy: -141.633691 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -46.456 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: 8.204 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: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -212.312974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.312974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.312974 (E_RNA) where: Base-Base interactions energy: -97.515 where: short stacking energy: -65.076 Base-Backbone interact. energy: -1.102 local terms energy: -113.696293 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: 5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -794.076925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.076925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.076925 (E_RNA) where: Base-Base interactions energy: -554.935 where: short stacking energy: -231.092 Base-Backbone interact. energy: -2.312 local terms energy: -236.829854 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -64.478 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -780.963872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.963872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.963872 (E_RNA) where: Base-Base interactions energy: -528.581 where: short stacking energy: -237.969 Base-Backbone interact. energy: -0.850 local terms energy: -251.533010 where: bonds (distance) C4'-P energy: -50.797 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -71.570 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: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -683.146886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.146886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.146886 (E_RNA) where: Base-Base interactions energy: -457.965 where: short stacking energy: -201.071 Base-Backbone interact. energy: -1.538 local terms energy: -223.643376 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -730.432322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.432322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.432322 (E_RNA) where: Base-Base interactions energy: -498.210 where: short stacking energy: -201.225 Base-Backbone interact. energy: 0.098 local terms energy: -232.320764 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -620.035342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.035342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.035342 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -187.966 Base-Backbone interact. energy: -0.178 local terms energy: -197.499629 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -36.976 flat angles C4'-P-C4' energy: -51.876 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -46.156 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: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -577.615476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.615476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.615476 (E_RNA) where: Base-Base interactions energy: -372.425 where: short stacking energy: -164.588 Base-Backbone interact. energy: -0.499 local terms energy: -204.691462 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -509.178448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.178448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.178448 (E_RNA) where: Base-Base interactions energy: -322.918 where: short stacking energy: -148.822 Base-Backbone interact. energy: -0.702 local terms energy: -185.558845 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -39.029 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -373.382630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.382630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.382630 (E_RNA) where: Base-Base interactions energy: -215.775 where: short stacking energy: -99.709 Base-Backbone interact. energy: -2.061 local terms energy: -155.546138 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -45.995 flat angles C4'-P-C4' energy: -37.259 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -301.302354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.302354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.302354 (E_RNA) where: Base-Base interactions energy: -149.112 where: short stacking energy: -94.637 Base-Backbone interact. energy: -1.006 local terms energy: -151.185036 where: bonds (distance) C4'-P energy: -51.056 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -46.794 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -231.079743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.079743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.079743 (E_RNA) where: Base-Base interactions energy: -97.413 where: short stacking energy: -62.872 Base-Backbone interact. energy: -1.371 local terms energy: -132.295736 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: 5.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -781.213012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.213012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.213012 (E_RNA) where: Base-Base interactions energy: -535.822 where: short stacking energy: -216.591 Base-Backbone interact. energy: -3.427 local terms energy: -241.963429 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -64.050 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: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -783.175795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.175795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.175795 (E_RNA) where: Base-Base interactions energy: -537.800 where: short stacking energy: -231.073 Base-Backbone interact. energy: -1.293 local terms energy: -244.082742 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -45.578 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -66.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -748.307325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.307325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.307325 (E_RNA) where: Base-Base interactions energy: -505.156 where: short stacking energy: -221.660 Base-Backbone interact. energy: -0.876 local terms energy: -242.275011 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -36.554 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: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -696.202487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.202487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.202487 (E_RNA) where: Base-Base interactions energy: -476.776 where: short stacking energy: -231.139 Base-Backbone interact. energy: 0.142 local terms energy: -219.568343 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -47.713 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -65.173 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: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -603.747844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.747844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.747844 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -188.340 Base-Backbone interact. energy: -1.773 local terms energy: -190.920159 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -46.802 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: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -568.761236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.761236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.761236 (E_RNA) where: Base-Base interactions energy: -378.398 where: short stacking energy: -179.986 Base-Backbone interact. energy: -0.626 local terms energy: -189.737353 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -43.596 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -499.040777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.040777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.040777 (E_RNA) where: Base-Base interactions energy: -315.506 where: short stacking energy: -156.300 Base-Backbone interact. energy: 0.592 local terms energy: -184.126851 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -36.171 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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -401.557999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.557999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.557999 (E_RNA) where: Base-Base interactions energy: -235.928 where: short stacking energy: -120.640 Base-Backbone interact. energy: -0.446 local terms energy: -165.183957 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -14.559 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: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -325.249542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.249542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.249542 (E_RNA) where: Base-Base interactions energy: -165.437 where: short stacking energy: -105.230 Base-Backbone interact. energy: -1.705 local terms energy: -158.108386 where: bonds (distance) C4'-P energy: -37.215 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -198.442769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.442769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.442769 (E_RNA) where: Base-Base interactions energy: -67.113 where: short stacking energy: -57.942 Base-Backbone interact. energy: 1.193 local terms energy: -132.522118 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -21.168 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -762.928302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.928302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.928302 (E_RNA) where: Base-Base interactions energy: -532.074 where: short stacking energy: -238.191 Base-Backbone interact. energy: -0.902 local terms energy: -229.952288 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -41.936 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -30.624 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -779.705049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.705049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.705049 (E_RNA) where: Base-Base interactions energy: -544.971 where: short stacking energy: -232.263 Base-Backbone interact. energy: -0.380 local terms energy: -234.354152 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -66.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -733.036535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.036535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.036535 (E_RNA) where: Base-Base interactions energy: -504.707 where: short stacking energy: -226.356 Base-Backbone interact. energy: 0.903 local terms energy: -229.232294 where: bonds (distance) C4'-P energy: -32.464 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -66.149 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: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -683.952687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.952687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.952687 (E_RNA) where: Base-Base interactions energy: -460.440 where: short stacking energy: -196.807 Base-Backbone interact. energy: -0.833 local terms energy: -222.679988 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -54.814 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: 79 Temperature: 1.100000 Total energy: -613.383294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.383294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.383294 (E_RNA) where: Base-Base interactions energy: -424.923 where: short stacking energy: -175.076 Base-Backbone interact. energy: 1.079 local terms energy: -189.539528 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -554.806411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806411 (E_RNA) where: Base-Base interactions energy: -359.445 where: short stacking energy: -171.476 Base-Backbone interact. energy: 0.011 local terms energy: -195.371930 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -28.028 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: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -518.968210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.968210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.968210 (E_RNA) where: Base-Base interactions energy: -355.681 where: short stacking energy: -159.578 Base-Backbone interact. energy: -1.280 local terms energy: -162.007511 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -30.678 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -378.097178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.097178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.097178 (E_RNA) where: Base-Base interactions energy: -202.242 where: short stacking energy: -108.753 Base-Backbone interact. energy: 0.799 local terms energy: -176.654874 where: bonds (distance) C4'-P energy: -51.544 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -10.868 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: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -304.776984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.776984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.776984 (E_RNA) where: Base-Base interactions energy: -159.013 where: short stacking energy: -88.051 Base-Backbone interact. energy: 1.603 local terms energy: -147.367381 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -43.298 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -27.913 tors. eta vs tors. theta energy: -12.214 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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -266.510948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.510948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.510948 (E_RNA) where: Base-Base interactions energy: -132.927 where: short stacking energy: -81.195 Base-Backbone interact. energy: -0.185 local terms energy: -133.399338 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -8.628 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -774.331991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.331991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.331991 (E_RNA) where: Base-Base interactions energy: -524.896 where: short stacking energy: -242.815 Base-Backbone interact. energy: -1.645 local terms energy: -247.790732 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -71.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -749.519521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.519521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.519521 (E_RNA) where: Base-Base interactions energy: -507.493 where: short stacking energy: -217.357 Base-Backbone interact. energy: -1.420 local terms energy: -240.606640 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -65.247 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: 80 Temperature: 1.000000 Total energy: -762.417438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.417438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.417438 (E_RNA) where: Base-Base interactions energy: -513.495 where: short stacking energy: -238.918 Base-Backbone interact. energy: -0.801 local terms energy: -248.121555 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -71.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -669.727485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.727485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.727485 (E_RNA) where: Base-Base interactions energy: -450.606 where: short stacking energy: -208.374 Base-Backbone interact. energy: -0.572 local terms energy: -218.549945 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -49.670 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: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -630.024742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.024742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.024742 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -190.731 Base-Backbone interact. energy: -1.113 local terms energy: -210.544386 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -48.196 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -49.256 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: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -553.639957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.639957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.639957 (E_RNA) where: Base-Base interactions energy: -358.841 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.824 local terms energy: -193.974633 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -37.926 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -33.225 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: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -488.217073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.217073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.217073 (E_RNA) where: Base-Base interactions energy: -320.303 where: short stacking energy: -152.902 Base-Backbone interact. energy: 1.242 local terms energy: -169.155417 where: bonds (distance) C4'-P energy: -40.630 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -28.693 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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -352.732212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.732212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.732212 (E_RNA) where: Base-Base interactions energy: -182.503 where: short stacking energy: -108.526 Base-Backbone interact. energy: 0.131 local terms energy: -170.360865 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -301.909518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.909518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.909518 (E_RNA) where: Base-Base interactions energy: -169.719 where: short stacking energy: -102.770 Base-Backbone interact. energy: -1.246 local terms energy: -130.944854 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -39.966 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -239.105883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.105883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.105883 (E_RNA) where: Base-Base interactions energy: -103.487 where: short stacking energy: -71.924 Base-Backbone interact. energy: -1.152 local terms energy: -134.466893 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -791.186469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.186469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.186469 (E_RNA) where: Base-Base interactions energy: -542.473 where: short stacking energy: -223.745 Base-Backbone interact. energy: -0.255 local terms energy: -248.458691 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -52.215 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -68.300 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: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -763.371882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.371882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.371882 (E_RNA) where: Base-Base interactions energy: -515.666 where: short stacking energy: -230.777 Base-Backbone interact. energy: -0.231 local terms energy: -247.475002 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -728.574615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.574615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.574615 (E_RNA) where: Base-Base interactions energy: -496.863 where: short stacking energy: -213.429 Base-Backbone interact. energy: -2.307 local terms energy: -229.403762 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -51.217 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -66.335 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -649.627465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.627465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.627465 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -190.704 Base-Backbone interact. energy: -2.118 local terms energy: -208.130602 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -618.274668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.274668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.274668 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -177.428 Base-Backbone interact. energy: -1.382 local terms energy: -208.979202 where: bonds (distance) C4'-P energy: -51.235 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -37.334 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -41.755 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -552.249178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.249178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.249178 (E_RNA) where: Base-Base interactions energy: -358.625 where: short stacking energy: -164.156 Base-Backbone interact. energy: -1.482 local terms energy: -192.141497 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -30.007 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: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -500.763077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.763077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.763077 (E_RNA) where: Base-Base interactions energy: -313.747 where: short stacking energy: -140.593 Base-Backbone interact. energy: -1.121 local terms energy: -185.894518 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -34.004 tors. eta vs tors. theta energy: -30.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -429.575573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.575573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.575573 (E_RNA) where: Base-Base interactions energy: -253.086 where: short stacking energy: -119.809 Base-Backbone interact. energy: -0.814 local terms energy: -175.676133 where: bonds (distance) C4'-P energy: -47.452 bonds (distance) P-C4' energy: -33.918 flat angles C4'-P-C4' energy: -40.966 flat angles P-C4'-P energy: -28.084 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -285.685736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.685736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.685736 (E_RNA) where: Base-Base interactions energy: -151.485 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.287 local terms energy: -133.913229 where: bonds (distance) C4'-P energy: -40.333 bonds (distance) P-C4' energy: -34.371 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -19.027 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -217.061496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.061496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.061496 (E_RNA) where: Base-Base interactions energy: -96.500 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.919 local terms energy: -119.641760 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -809.110013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.110013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.110013 (E_RNA) where: Base-Base interactions energy: -556.450 where: short stacking energy: -218.366 Base-Backbone interact. energy: 2.989 local terms energy: -255.649503 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -43.579 tors. eta vs tors. theta energy: -66.008 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -752.270297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.270297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.270297 (E_RNA) where: Base-Base interactions energy: -516.964 where: short stacking energy: -227.259 Base-Backbone interact. energy: -0.159 local terms energy: -235.147885 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -71.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -722.193841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.193841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.193841 (E_RNA) where: Base-Base interactions energy: -485.933 where: short stacking energy: -205.727 Base-Backbone interact. energy: -1.222 local terms energy: -235.039219 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -54.514 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -59.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -642.516989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.516989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.516989 (E_RNA) where: Base-Base interactions energy: -425.827 where: short stacking energy: -186.605 Base-Backbone interact. energy: -0.955 local terms energy: -215.735053 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -48.581 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -633.315061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.315061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.315061 (E_RNA) where: Base-Base interactions energy: -436.963 where: short stacking energy: -179.386 Base-Backbone interact. energy: -0.806 local terms energy: -195.546284 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -560.313495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.313495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313495 (E_RNA) where: Base-Base interactions energy: -371.020 where: short stacking energy: -164.003 Base-Backbone interact. energy: -3.095 local terms energy: -186.197833 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -538.194757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.194757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.194757 (E_RNA) where: Base-Base interactions energy: -360.449 where: short stacking energy: -164.836 Base-Backbone interact. energy: -1.451 local terms energy: -176.295442 where: bonds (distance) C4'-P energy: -31.781 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -400.975727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.975727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.975727 (E_RNA) where: Base-Base interactions energy: -240.222 where: short stacking energy: -119.256 Base-Backbone interact. energy: -0.657 local terms energy: -160.096820 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -37.415 flat angles C4'-P-C4' energy: -39.565 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -16.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -273.253398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.253398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.253398 (E_RNA) where: Base-Base interactions energy: -128.337 where: short stacking energy: -86.718 Base-Backbone interact. energy: 1.031 local terms energy: -145.947258 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -27.723 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -205.443837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.443837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.443837 (E_RNA) where: Base-Base interactions energy: -85.611 where: short stacking energy: -41.322 Base-Backbone interact. energy: 5.810 local terms energy: -125.642607 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -36.536 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: 2.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -814.893073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.893073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.893073 (E_RNA) where: Base-Base interactions energy: -569.828 where: short stacking energy: -233.432 Base-Backbone interact. energy: 1.575 local terms energy: -246.640151 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -67.591 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -765.445283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.445283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.445283 (E_RNA) where: Base-Base interactions energy: -524.409 where: short stacking energy: -233.246 Base-Backbone interact. energy: -1.024 local terms energy: -240.011840 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -70.426 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: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -711.765068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.765068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.765068 (E_RNA) where: Base-Base interactions energy: -508.023 where: short stacking energy: -206.386 Base-Backbone interact. energy: -1.124 local terms energy: -202.618024 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -53.660 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -634.265713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.265713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.265713 (E_RNA) where: Base-Base interactions energy: -418.757 where: short stacking energy: -190.710 Base-Backbone interact. energy: -1.347 local terms energy: -214.161389 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -42.050 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -641.376059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.376059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.376059 (E_RNA) where: Base-Base interactions energy: -438.749 where: short stacking energy: -190.667 Base-Backbone interact. energy: -0.806 local terms energy: -201.821518 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -571.784224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.784224 (E_RNA) where: Base-Base interactions energy: -369.786 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.696 local terms energy: -201.302670 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -44.432 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -29.778 tors. eta vs tors. theta energy: -42.154 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -522.619533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.619533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.619533 (E_RNA) where: Base-Base interactions energy: -357.014 where: short stacking energy: -159.599 Base-Backbone interact. energy: -1.303 local terms energy: -164.302147 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -38.088 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -390.579523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.579523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.579523 (E_RNA) where: Base-Base interactions energy: -236.331 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.196 local terms energy: -154.052989 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -273.778423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.778423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.778423 (E_RNA) where: Base-Base interactions energy: -138.316 where: short stacking energy: -88.555 Base-Backbone interact. energy: -0.484 local terms energy: -134.978133 where: bonds (distance) C4'-P energy: -35.334 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -30.426 tors. eta vs tors. theta energy: 4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -206.014706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.014706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.014706 (E_RNA) where: Base-Base interactions energy: -88.548 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.891 local terms energy: -116.575100 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -811.367503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.367503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.367503 (E_RNA) where: Base-Base interactions energy: -582.798 where: short stacking energy: -243.461 Base-Backbone interact. energy: -1.040 local terms energy: -227.529686 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -53.175 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -66.598 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: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -778.806082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.806082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.806082 (E_RNA) where: Base-Base interactions energy: -532.204 where: short stacking energy: -259.504 Base-Backbone interact. energy: -0.270 local terms energy: -246.332930 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -46.598 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -74.719 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: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -728.097028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.097028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.097028 (E_RNA) where: Base-Base interactions energy: -510.528 where: short stacking energy: -215.889 Base-Backbone interact. energy: -0.883 local terms energy: -216.686523 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -626.001102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.001102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.001102 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -176.928 Base-Backbone interact. energy: -0.002 local terms energy: -196.872394 where: bonds (distance) C4'-P energy: -35.248 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -37.673 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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -636.081673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.081673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.081673 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -184.334 Base-Backbone interact. energy: -2.500 local terms energy: -200.036769 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -552.817097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.817097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.817097 (E_RNA) where: Base-Base interactions energy: -367.920 where: short stacking energy: -157.669 Base-Backbone interact. energy: -1.524 local terms energy: -183.373512 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -503.588289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.588289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.588289 (E_RNA) where: Base-Base interactions energy: -319.152 where: short stacking energy: -147.120 Base-Backbone interact. energy: 0.182 local terms energy: -184.618719 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -27.521 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: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -375.532715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.532715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.532715 (E_RNA) where: Base-Base interactions energy: -231.049 where: short stacking energy: -114.970 Base-Backbone interact. energy: 2.318 local terms energy: -146.801403 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -18.820 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -278.415607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.415607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.415607 (E_RNA) where: Base-Base interactions energy: -127.073 where: short stacking energy: -74.611 Base-Backbone interact. energy: 0.044 local terms energy: -151.386144 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -24.026 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: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -200.735025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.735025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.735025 (E_RNA) where: Base-Base interactions energy: -70.538 where: short stacking energy: -64.778 Base-Backbone interact. energy: -0.516 local terms energy: -129.681376 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: 0.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -827.727275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.727275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.727275 (E_RNA) where: Base-Base interactions energy: -575.283 where: short stacking energy: -240.579 Base-Backbone interact. energy: -0.902 local terms energy: -251.542497 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -56.018 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -65.758 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -754.141697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.141697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.141697 (E_RNA) where: Base-Base interactions energy: -514.703 where: short stacking energy: -240.189 Base-Backbone interact. energy: -0.024 local terms energy: -239.415086 where: bonds (distance) C4'-P energy: -40.029 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -70.869 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: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -744.182274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.182274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.182274 (E_RNA) where: Base-Base interactions energy: -517.020 where: short stacking energy: -200.809 Base-Backbone interact. energy: -1.415 local terms energy: -225.747093 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -697.721581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.721581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.721581 (E_RNA) where: Base-Base interactions energy: -476.767 where: short stacking energy: -210.589 Base-Backbone interact. energy: -0.548 local terms energy: -220.406709 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -48.824 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -62.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -623.579973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.579973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.579973 (E_RNA) where: Base-Base interactions energy: -417.909 where: short stacking energy: -184.462 Base-Backbone interact. energy: -0.456 local terms energy: -205.215255 where: bonds (distance) C4'-P energy: -49.428 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -39.902 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: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -552.771925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.771925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.771925 (E_RNA) where: Base-Base interactions energy: -360.872 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.147 local terms energy: -191.753123 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -538.110451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.110451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.110451 (E_RNA) where: Base-Base interactions energy: -353.287 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.286 local terms energy: -184.537693 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -39.257 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: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -399.529227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.529227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.529227 (E_RNA) where: Base-Base interactions energy: -226.408 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.625 local terms energy: -172.496325 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -44.813 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -267.593785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.593785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.593785 (E_RNA) where: Base-Base interactions energy: -124.453 where: short stacking energy: -64.659 Base-Backbone interact. energy: -1.840 local terms energy: -141.300800 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -40.670 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -30.776 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -210.145030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.145030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.145030 (E_RNA) where: Base-Base interactions energy: -62.987 where: short stacking energy: -50.026 Base-Backbone interact. energy: 0.774 local terms energy: -147.931914 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -822.632971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.632971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.632971 (E_RNA) where: Base-Base interactions energy: -574.600 where: short stacking energy: -227.661 Base-Backbone interact. energy: -0.586 local terms energy: -247.446476 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -63.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -759.516583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.516583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.516583 (E_RNA) where: Base-Base interactions energy: -513.640 where: short stacking energy: -235.949 Base-Backbone interact. energy: -0.396 local terms energy: -245.481374 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -52.097 flat angles C4'-P-C4' energy: -51.377 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -72.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -742.789919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.789919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.789919 (E_RNA) where: Base-Base interactions energy: -515.640 where: short stacking energy: -202.506 Base-Backbone interact. energy: -0.323 local terms energy: -226.827185 where: bonds (distance) C4'-P energy: -45.784 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -49.919 flat angles P-C4'-P energy: -32.322 tors. eta vs tors. theta energy: -56.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -680.999077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.999077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.999077 (E_RNA) where: Base-Base interactions energy: -462.277 where: short stacking energy: -183.897 Base-Backbone interact. energy: -3.201 local terms energy: -215.521705 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -52.766 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -628.196315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.196315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.196315 (E_RNA) where: Base-Base interactions energy: -421.367 where: short stacking energy: -179.143 Base-Backbone interact. energy: -0.919 local terms energy: -205.909683 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -534.960589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.960589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.960589 (E_RNA) where: Base-Base interactions energy: -360.070 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.749 local terms energy: -174.141567 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -538.065750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.065750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.065750 (E_RNA) where: Base-Base interactions energy: -347.856 where: short stacking energy: -161.218 Base-Backbone interact. energy: -1.196 local terms energy: -189.013097 where: bonds (distance) C4'-P energy: -35.490 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -39.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -374.023390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.023390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.023390 (E_RNA) where: Base-Base interactions energy: -229.709 where: short stacking energy: -97.988 Base-Backbone interact. energy: -1.577 local terms energy: -142.737796 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -38.236 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -350.013676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.013676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.013676 (E_RNA) where: Base-Base interactions energy: -196.246 where: short stacking energy: -83.339 Base-Backbone interact. energy: -0.539 local terms energy: -153.228497 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -8.180 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: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -209.821945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.821945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.821945 (E_RNA) where: Base-Base interactions energy: -95.510 where: short stacking energy: -73.632 Base-Backbone interact. energy: -1.001 local terms energy: -113.311117 where: bonds (distance) C4'-P energy: -34.410 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: 7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -802.890222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.890222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.890222 (E_RNA) where: Base-Base interactions energy: -558.840 where: short stacking energy: -223.222 Base-Backbone interact. energy: -0.716 local terms energy: -243.334117 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -42.451 flat angles C4'-P-C4' energy: -52.847 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -62.678 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -766.325489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.325489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.325489 (E_RNA) where: Base-Base interactions energy: -513.375 where: short stacking energy: -233.256 Base-Backbone interact. energy: -1.221 local terms energy: -251.729824 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -72.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -744.473153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.473153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.473153 (E_RNA) where: Base-Base interactions energy: -522.989 where: short stacking energy: -191.523 Base-Backbone interact. energy: -1.114 local terms energy: -220.370582 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -47.050 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -685.195084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.195084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.195084 (E_RNA) where: Base-Base interactions energy: -465.737 where: short stacking energy: -196.307 Base-Backbone interact. energy: -2.070 local terms energy: -217.387839 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -43.994 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -56.406 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: 87 Temperature: 1.100000 Total energy: -606.420439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.420439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.420439 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -189.997 Base-Backbone interact. energy: 1.620 local terms energy: -193.268767 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -551.561634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.561634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.561634 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.397 local terms energy: -177.277145 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -33.597 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: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -487.140618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.140618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.140618 (E_RNA) where: Base-Base interactions energy: -307.495 where: short stacking energy: -149.168 Base-Backbone interact. energy: -0.417 local terms energy: -179.227949 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -30.850 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -391.525097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.525097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.525097 (E_RNA) where: Base-Base interactions energy: -236.060 where: short stacking energy: -113.286 Base-Backbone interact. energy: -1.215 local terms energy: -154.250442 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -35.490 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -24.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -310.885893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.885893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.885893 (E_RNA) where: Base-Base interactions energy: -151.331 where: short stacking energy: -100.513 Base-Backbone interact. energy: -0.952 local terms energy: -158.602505 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -40.792 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -221.245904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.245904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.245904 (E_RNA) where: Base-Base interactions energy: -93.835 where: short stacking energy: -68.848 Base-Backbone interact. energy: 0.781 local terms energy: -128.192025 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: 6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -819.411171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.411171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.411171 (E_RNA) where: Base-Base interactions energy: -581.332 where: short stacking energy: -224.290 Base-Backbone interact. energy: 1.393 local terms energy: -239.472820 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -60.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -763.120935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.120935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.120935 (E_RNA) where: Base-Base interactions energy: -496.952 where: short stacking energy: -226.499 Base-Backbone interact. energy: -0.367 local terms energy: -265.801515 where: bonds (distance) C4'-P energy: -49.891 bonds (distance) P-C4' energy: -50.514 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -41.217 tors. eta vs tors. theta energy: -70.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -720.384732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.384732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.384732 (E_RNA) where: Base-Base interactions energy: -485.351 where: short stacking energy: -223.587 Base-Backbone interact. energy: -1.954 local terms energy: -233.079824 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -61.042 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: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -753.401287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.401287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.401287 (E_RNA) where: Base-Base interactions energy: -521.774 where: short stacking energy: -218.153 Base-Backbone interact. energy: -1.414 local terms energy: -230.213103 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -37.162 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -627.975249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.975249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.975249 (E_RNA) where: Base-Base interactions energy: -423.063 where: short stacking energy: -199.222 Base-Backbone interact. energy: 1.055 local terms energy: -205.967441 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -39.564 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -55.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -573.188973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.188973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188973 (E_RNA) where: Base-Base interactions energy: -374.631 where: short stacking energy: -171.833 Base-Backbone interact. energy: -0.546 local terms energy: -198.012643 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -46.993 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -514.060306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.060306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.060306 (E_RNA) where: Base-Base interactions energy: -338.563 where: short stacking energy: -150.665 Base-Backbone interact. energy: -1.270 local terms energy: -174.226833 where: bonds (distance) C4'-P energy: -46.264 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -31.048 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: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -400.354529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.354529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.354529 (E_RNA) where: Base-Base interactions energy: -242.744 where: short stacking energy: -121.826 Base-Backbone interact. energy: -1.215 local terms energy: -156.394777 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -319.478909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.478909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.478909 (E_RNA) where: Base-Base interactions energy: -168.446 where: short stacking energy: -118.571 Base-Backbone interact. energy: -1.148 local terms energy: -149.884519 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -12.889 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -234.494236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.494236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.494236 (E_RNA) where: Base-Base interactions energy: -115.466 where: short stacking energy: -74.223 Base-Backbone interact. energy: -0.754 local terms energy: -118.273886 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: 0.830 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -804.984729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.984729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.984729 (E_RNA) where: Base-Base interactions energy: -570.350 where: short stacking energy: -220.352 Base-Backbone interact. energy: -1.120 local terms energy: -233.515019 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -60.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -721.496126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.496126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.496126 (E_RNA) where: Base-Base interactions energy: -493.046 where: short stacking energy: -232.732 Base-Backbone interact. energy: -0.891 local terms energy: -227.559432 where: bonds (distance) C4'-P energy: -34.026 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -53.901 flat angles P-C4'-P energy: -32.409 tors. eta vs tors. theta energy: -64.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -721.100102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.100102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.100102 (E_RNA) where: Base-Base interactions energy: -491.249 where: short stacking energy: -213.032 Base-Backbone interact. energy: -0.102 local terms energy: -229.748619 where: bonds (distance) C4'-P energy: -38.700 bonds (distance) P-C4' energy: -50.650 flat angles C4'-P-C4' energy: -50.252 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -734.591111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.591111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.591111 (E_RNA) where: Base-Base interactions energy: -510.992 where: short stacking energy: -192.905 Base-Backbone interact. energy: -0.315 local terms energy: -223.284614 where: bonds (distance) C4'-P energy: -48.279 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -55.706 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: 89 Temperature: 1.100000 Total energy: -607.126802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.126802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.126802 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -191.064 Base-Backbone interact. energy: 0.236 local terms energy: -173.461197 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -46.660 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: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -568.096227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.096227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.096227 (E_RNA) where: Base-Base interactions energy: -368.712 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.419 local terms energy: -198.965458 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -30.343 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -496.798180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.798180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.798180 (E_RNA) where: Base-Base interactions energy: -308.909 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.049 local terms energy: -187.839902 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -40.628 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -384.740467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.740467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.740467 (E_RNA) where: Base-Base interactions energy: -238.285 where: short stacking energy: -110.571 Base-Backbone interact. energy: 1.070 local terms energy: -147.525749 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -26.636 tors. eta vs tors. theta energy: -10.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -316.167960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.167960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.167960 (E_RNA) where: Base-Base interactions energy: -169.546 where: short stacking energy: -97.562 Base-Backbone interact. energy: -0.376 local terms energy: -146.245605 where: bonds (distance) C4'-P energy: -34.400 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -228.894823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.894823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.894823 (E_RNA) where: Base-Base interactions energy: -87.571 where: short stacking energy: -58.408 Base-Backbone interact. energy: -1.328 local terms energy: -139.995260 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -810.223892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.223892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.223892 (E_RNA) where: Base-Base interactions energy: -558.013 where: short stacking energy: -236.678 Base-Backbone interact. energy: -0.154 local terms energy: -252.056767 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -65.008 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: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -730.915991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.915991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.915991 (E_RNA) where: Base-Base interactions energy: -500.725 where: short stacking energy: -210.766 Base-Backbone interact. energy: -0.787 local terms energy: -229.404035 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -64.166 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: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -757.743832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.743832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.743832 (E_RNA) where: Base-Base interactions energy: -541.529 where: short stacking energy: -216.028 Base-Backbone interact. energy: -0.063 local terms energy: -216.152047 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -56.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -690.317928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.317928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.317928 (E_RNA) where: Base-Base interactions energy: -464.447 where: short stacking energy: -205.608 Base-Backbone interact. energy: 0.946 local terms energy: -226.816753 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -64.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -617.953340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.953340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.953340 (E_RNA) where: Base-Base interactions energy: -414.148 where: short stacking energy: -190.021 Base-Backbone interact. energy: -0.633 local terms energy: -203.172195 where: bonds (distance) C4'-P energy: -36.150 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -52.115 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -41.457 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -592.060885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060885 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -204.382 Base-Backbone interact. energy: -2.369 local terms energy: -193.335076 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -52.809 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -497.891907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.891907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.891907 (E_RNA) where: Base-Base interactions energy: -319.456 where: short stacking energy: -149.304 Base-Backbone interact. energy: -0.014 local terms energy: -178.421859 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -40.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -416.400395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.400395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.400395 (E_RNA) where: Base-Base interactions energy: -267.793 where: short stacking energy: -118.857 Base-Backbone interact. energy: 1.457 local terms energy: -150.064384 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -21.872 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: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -311.016047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.016047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.016047 (E_RNA) where: Base-Base interactions energy: -156.982 where: short stacking energy: -81.787 Base-Backbone interact. energy: 3.152 local terms energy: -157.185859 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -6.387 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -227.938466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.938466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.938466 (E_RNA) where: Base-Base interactions energy: -102.361 where: short stacking energy: -56.747 Base-Backbone interact. energy: -1.892 local terms energy: -123.685292 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -39.641 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: 2.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -812.423738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.423738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.423738 (E_RNA) where: Base-Base interactions energy: -558.099 where: short stacking energy: -237.634 Base-Backbone interact. energy: -0.871 local terms energy: -253.453587 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -37.352 tors. eta vs tors. theta energy: -71.416 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -796.250967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.250967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.250967 (E_RNA) where: Base-Base interactions energy: -558.569 where: short stacking energy: -239.735 Base-Backbone interact. energy: -0.443 local terms energy: -237.239333 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -64.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -708.707845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.707845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.707845 (E_RNA) where: Base-Base interactions energy: -467.938 where: short stacking energy: -199.505 Base-Backbone interact. energy: -1.174 local terms energy: -239.595643 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -53.275 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -64.218 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -676.946443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.946443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.946443 (E_RNA) where: Base-Base interactions energy: -461.399 where: short stacking energy: -197.821 Base-Backbone interact. energy: -1.041 local terms energy: -214.505857 where: bonds (distance) C4'-P energy: -45.841 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -46.215 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -59.307 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: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -593.991146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.991146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.991146 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -182.217 Base-Backbone interact. energy: -0.639 local terms energy: -198.525224 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -567.169617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.169617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.169617 (E_RNA) where: Base-Base interactions energy: -364.264 where: short stacking energy: -178.933 Base-Backbone interact. energy: -0.193 local terms energy: -202.712906 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -514.039324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.039324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.039324 (E_RNA) where: Base-Base interactions energy: -339.945 where: short stacking energy: -150.876 Base-Backbone interact. energy: 0.913 local terms energy: -175.007788 where: bonds (distance) C4'-P energy: -37.400 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -49.355 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -468.414833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.414833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.414833 (E_RNA) where: Base-Base interactions energy: -304.287 where: short stacking energy: -133.477 Base-Backbone interact. energy: 3.266 local terms energy: -167.394286 where: bonds (distance) C4'-P energy: -39.204 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -34.389 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: 91 Temperature: 1.300000 Total energy: -294.155100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.155100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.155100 (E_RNA) where: Base-Base interactions energy: -141.744 where: short stacking energy: -85.975 Base-Backbone interact. energy: 0.445 local terms energy: -152.856612 where: bonds (distance) C4'-P energy: -39.668 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -230.452907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.452907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.452907 (E_RNA) where: Base-Base interactions energy: -92.009 where: short stacking energy: -55.812 Base-Backbone interact. energy: -1.651 local terms energy: -136.792847 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: 4.218 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: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -804.489393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.489393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.489393 (E_RNA) where: Base-Base interactions energy: -571.459 where: short stacking energy: -214.599 Base-Backbone interact. energy: -0.500 local terms energy: -232.530249 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -63.883 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: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -796.291670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.291670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.291670 (E_RNA) where: Base-Base interactions energy: -554.127 where: short stacking energy: -246.399 Base-Backbone interact. energy: -0.040 local terms energy: -242.124537 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -67.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -696.880594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.880594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.880594 (E_RNA) where: Base-Base interactions energy: -481.370 where: short stacking energy: -198.161 Base-Backbone interact. energy: -1.028 local terms energy: -214.483035 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -62.208 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -677.590693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.590693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.590693 (E_RNA) where: Base-Base interactions energy: -453.847 where: short stacking energy: -199.559 Base-Backbone interact. energy: -0.789 local terms energy: -222.954601 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -53.338 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -587.401424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.401424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.401424 (E_RNA) where: Base-Base interactions energy: -392.651 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.570 local terms energy: -194.180249 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -49.160 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -557.248538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.248538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.248538 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.930 local terms energy: -183.485460 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -40.623 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -35.856 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -575.468729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.468729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.468729 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -174.350 Base-Backbone interact. energy: 2.436 local terms energy: -189.148461 where: bonds (distance) C4'-P energy: -38.008 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -42.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -452.749553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.749553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.749553 (E_RNA) where: Base-Base interactions energy: -295.537 where: short stacking energy: -132.112 Base-Backbone interact. energy: -0.386 local terms energy: -156.826599 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -18.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -341.607964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.607964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.607964 (E_RNA) where: Base-Base interactions energy: -199.122 where: short stacking energy: -98.258 Base-Backbone interact. energy: -0.639 local terms energy: -141.847163 where: bonds (distance) C4'-P energy: -46.299 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -16.068 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: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -203.359164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.359164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.359164 (E_RNA) where: Base-Base interactions energy: -75.237 where: short stacking energy: -46.135 Base-Backbone interact. energy: 0.049 local terms energy: -128.171508 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: 13.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -806.308546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.308546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.308546 (E_RNA) where: Base-Base interactions energy: -574.853 where: short stacking energy: -239.725 Base-Backbone interact. energy: -1.583 local terms energy: -229.872877 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -61.602 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: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -794.222216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.222216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.222216 (E_RNA) where: Base-Base interactions energy: -546.319 where: short stacking energy: -229.334 Base-Backbone interact. energy: -0.879 local terms energy: -247.024439 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -49.386 flat angles P-C4'-P energy: -38.376 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -692.581333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.581333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.581333 (E_RNA) where: Base-Base interactions energy: -458.574 where: short stacking energy: -204.789 Base-Backbone interact. energy: -0.383 local terms energy: -233.624439 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -63.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -668.499766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.499766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.499766 (E_RNA) where: Base-Base interactions energy: -449.671 where: short stacking energy: -188.883 Base-Backbone interact. energy: 0.124 local terms energy: -218.953018 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -38.058 flat angles C4'-P-C4' energy: -49.433 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -53.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -599.674507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674507 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -183.778 Base-Backbone interact. energy: -1.298 local terms energy: -186.999789 where: bonds (distance) C4'-P energy: -34.526 bonds (distance) P-C4' energy: -39.915 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -48.473 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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -566.010564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.010564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.010564 (E_RNA) where: Base-Base interactions energy: -380.601 where: short stacking energy: -178.260 Base-Backbone interact. energy: -0.222 local terms energy: -185.187010 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -37.442 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -31.165 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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -596.528329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.528329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528329 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -169.153 Base-Backbone interact. energy: -1.694 local terms energy: -208.895862 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -43.435 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -456.428577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.428577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.428577 (E_RNA) where: Base-Base interactions energy: -284.459 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.776 local terms energy: -171.193981 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -419.392467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.392467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.392467 (E_RNA) where: Base-Base interactions energy: -270.933 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.896 local terms energy: -147.562896 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -221.157981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.157981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.157981 (E_RNA) where: Base-Base interactions energy: -81.275 where: short stacking energy: -53.622 Base-Backbone interact. energy: 0.390 local terms energy: -140.272698 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: 1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -801.288184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.288184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.288184 (E_RNA) where: Base-Base interactions energy: -556.134 where: short stacking energy: -220.678 Base-Backbone interact. energy: -1.177 local terms energy: -243.976754 where: bonds (distance) C4'-P energy: -44.314 bonds (distance) P-C4' energy: -53.628 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -64.276 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: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -788.260526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.260526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.260526 (E_RNA) where: Base-Base interactions energy: -548.642 where: short stacking energy: -229.147 Base-Backbone interact. energy: 1.806 local terms energy: -241.423993 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -33.738 tors. eta vs tors. theta energy: -70.822 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -709.245745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.245745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.245745 (E_RNA) where: Base-Base interactions energy: -479.253 where: short stacking energy: -202.645 Base-Backbone interact. energy: -1.081 local terms energy: -228.911390 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -61.500 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -653.177796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.177796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.177796 (E_RNA) where: Base-Base interactions energy: -435.784 where: short stacking energy: -190.173 Base-Backbone interact. energy: 0.617 local terms energy: -218.010422 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -605.237625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.237625 (E_RNA) where: Base-Base interactions energy: -417.629 where: short stacking energy: -181.449 Base-Backbone interact. energy: -0.860 local terms energy: -186.747820 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -41.181 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -550.387049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.387049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387049 (E_RNA) where: Base-Base interactions energy: -356.148 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.448 local terms energy: -193.790840 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -35.258 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: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -581.814454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.814454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.814454 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -179.926 Base-Backbone interact. energy: -1.221 local terms energy: -179.061958 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -47.693 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -434.282842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.282842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.282842 (E_RNA) where: Base-Base interactions energy: -281.293 where: short stacking energy: -115.028 Base-Backbone interact. energy: 0.737 local terms energy: -153.727441 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -19.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -380.491338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.491338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.491338 (E_RNA) where: Base-Base interactions energy: -220.335 where: short stacking energy: -102.836 Base-Backbone interact. energy: -1.282 local terms energy: -158.874685 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -7.544 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: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -244.498131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.498131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.498131 (E_RNA) where: Base-Base interactions energy: -122.786 where: short stacking energy: -65.331 Base-Backbone interact. energy: -0.289 local terms energy: -121.423371 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -803.859329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.859329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.859329 (E_RNA) where: Base-Base interactions energy: -564.869 where: short stacking energy: -229.932 Base-Backbone interact. energy: -2.222 local terms energy: -236.768812 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -50.234 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -64.496 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: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -784.256738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.256738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.256738 (E_RNA) where: Base-Base interactions energy: -548.283 where: short stacking energy: -221.092 Base-Backbone interact. energy: -1.181 local terms energy: -234.792354 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -50.527 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -63.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -719.386689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.386689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.386689 (E_RNA) where: Base-Base interactions energy: -484.314 where: short stacking energy: -210.361 Base-Backbone interact. energy: 0.739 local terms energy: -235.811315 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -68.939 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: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -646.952895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.952895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.952895 (E_RNA) where: Base-Base interactions energy: -440.000 where: short stacking energy: -194.972 Base-Backbone interact. energy: -1.984 local terms energy: -204.969301 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -631.334229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.334229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.334229 (E_RNA) where: Base-Base interactions energy: -433.196 where: short stacking energy: -186.076 Base-Backbone interact. energy: 1.728 local terms energy: -199.866489 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -35.346 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -590.523356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.523356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.523356 (E_RNA) where: Base-Base interactions energy: -390.588 where: short stacking energy: -171.050 Base-Backbone interact. energy: -0.905 local terms energy: -199.029889 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -40.179 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -555.640392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.640392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.640392 (E_RNA) where: Base-Base interactions energy: -358.650 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.318 local terms energy: -196.672546 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.531 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: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -443.181396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.181396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.181396 (E_RNA) where: Base-Base interactions energy: -272.188 where: short stacking energy: -131.025 Base-Backbone interact. energy: 1.159 local terms energy: -172.152799 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -22.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -375.448510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.448510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.448510 (E_RNA) where: Base-Base interactions energy: -245.892 where: short stacking energy: -93.113 Base-Backbone interact. energy: 3.829 local terms energy: -133.385815 where: bonds (distance) C4'-P energy: -33.161 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -14.586 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: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -293.294124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.294124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.294124 (E_RNA) where: Base-Base interactions energy: -152.516 where: short stacking energy: -87.060 Base-Backbone interact. energy: -0.868 local terms energy: -139.909449 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -44.681 flat angles C4'-P-C4' energy: -34.806 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -2.182 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: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -802.295110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.295110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.295110 (E_RNA) where: Base-Base interactions energy: -555.018 where: short stacking energy: -241.360 Base-Backbone interact. energy: -1.129 local terms energy: -246.148406 where: bonds (distance) C4'-P energy: -48.885 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -68.376 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: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -775.717839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.717839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.717839 (E_RNA) where: Base-Base interactions energy: -551.772 where: short stacking energy: -216.294 Base-Backbone interact. energy: -0.374 local terms energy: -223.571858 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -65.519 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: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -705.596027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.596027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.596027 (E_RNA) where: Base-Base interactions energy: -473.048 where: short stacking energy: -212.583 Base-Backbone interact. energy: -2.244 local terms energy: -230.303407 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -48.579 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -64.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -630.104088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.104088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.104088 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -193.221 Base-Backbone interact. energy: -1.261 local terms energy: -210.469236 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -46.305 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: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -627.413921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.413921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.413921 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -186.367 Base-Backbone interact. energy: 0.259 local terms energy: -212.523750 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -44.506 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -49.196 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -664.323535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.323535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.323535 (E_RNA) where: Base-Base interactions energy: -436.510 where: short stacking energy: -203.666 Base-Backbone interact. energy: -0.879 local terms energy: -226.934487 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -44.475 flat angles P-C4'-P energy: -29.484 tors. eta vs tors. theta energy: -64.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -557.601894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.601894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601894 (E_RNA) where: Base-Base interactions energy: -350.408 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.446 local terms energy: -206.748075 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -434.455629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.455629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.455629 (E_RNA) where: Base-Base interactions energy: -272.544 where: short stacking energy: -124.263 Base-Backbone interact. energy: 0.370 local terms energy: -162.281643 where: bonds (distance) C4'-P energy: -43.230 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -17.663 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -386.784490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.784490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.784490 (E_RNA) where: Base-Base interactions energy: -242.636 where: short stacking energy: -111.152 Base-Backbone interact. energy: 1.960 local terms energy: -146.108321 where: bonds (distance) C4'-P energy: -35.841 bonds (distance) P-C4' energy: -38.339 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -284.154875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.154875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.154875 (E_RNA) where: Base-Base interactions energy: -152.423 where: short stacking energy: -93.226 Base-Backbone interact. energy: -3.167 local terms energy: -128.565713 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -8.861 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: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -814.544103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.544103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.544103 (E_RNA) where: Base-Base interactions energy: -576.255 where: short stacking energy: -242.273 Base-Backbone interact. energy: -0.813 local terms energy: -237.476049 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -43.047 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -783.077160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.077160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.077160 (E_RNA) where: Base-Base interactions energy: -560.124 where: short stacking energy: -220.917 Base-Backbone interact. energy: -0.112 local terms energy: -222.841228 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -57.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -699.252129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.252129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.252129 (E_RNA) where: Base-Base interactions energy: -478.435 where: short stacking energy: -221.935 Base-Backbone interact. energy: -0.725 local terms energy: -220.092172 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -62.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -646.890726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.890726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.890726 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -194.292 Base-Backbone interact. energy: 0.630 local terms energy: -211.775363 where: bonds (distance) C4'-P energy: -40.827 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -49.158 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -618.737433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.737433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.737433 (E_RNA) where: Base-Base interactions energy: -399.904 where: short stacking energy: -178.510 Base-Backbone interact. energy: 3.924 local terms energy: -222.756789 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -50.162 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: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -639.370270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.370270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.370270 (E_RNA) where: Base-Base interactions energy: -433.541 where: short stacking energy: -189.341 Base-Backbone interact. energy: -0.263 local terms energy: -205.566605 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -569.135232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.135232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.135232 (E_RNA) where: Base-Base interactions energy: -369.392 where: short stacking energy: -169.212 Base-Backbone interact. energy: -1.529 local terms energy: -198.213972 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -43.537 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: 97 Temperature: 1.250000 Total energy: -392.072257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.072257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.072257 (E_RNA) where: Base-Base interactions energy: -226.286 where: short stacking energy: -119.806 Base-Backbone interact. energy: -1.000 local terms energy: -164.785359 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -372.392923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.392923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.392923 (E_RNA) where: Base-Base interactions energy: -231.655 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.841 local terms energy: -139.896414 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -298.302243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.302243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.302243 (E_RNA) where: Base-Base interactions energy: -144.455 where: short stacking energy: -84.585 Base-Backbone interact. energy: 0.055 local terms energy: -153.902681 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -9.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -812.682419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.682419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.682419 (E_RNA) where: Base-Base interactions energy: -564.674 where: short stacking energy: -230.508 Base-Backbone interact. energy: -0.237 local terms energy: -247.771490 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -36.778 tors. eta vs tors. theta energy: -72.907 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: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -788.439073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.439073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.439073 (E_RNA) where: Base-Base interactions energy: -556.252 where: short stacking energy: -225.614 Base-Backbone interact. energy: 1.872 local terms energy: -234.059151 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -35.144 tors. eta vs tors. theta energy: -63.009 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: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -671.805388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.805388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.805388 (E_RNA) where: Base-Base interactions energy: -454.470 where: short stacking energy: -187.288 Base-Backbone interact. energy: 0.509 local terms energy: -217.844126 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -53.210 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: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -656.019133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.019133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.019133 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -196.469 Base-Backbone interact. energy: -0.350 local terms energy: -219.073178 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -46.068 flat angles P-C4'-P energy: -30.196 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -672.801625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.801625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.801625 (E_RNA) where: Base-Base interactions energy: -450.463 where: short stacking energy: -193.522 Base-Backbone interact. energy: -0.154 local terms energy: -222.185051 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -58.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -593.543112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.543112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543112 (E_RNA) where: Base-Base interactions energy: -396.574 where: short stacking energy: -170.032 Base-Backbone interact. energy: 0.233 local terms energy: -197.202753 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -556.342302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.342302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342302 (E_RNA) where: Base-Base interactions energy: -356.571 where: short stacking energy: -163.132 Base-Backbone interact. energy: 0.209 local terms energy: -199.979768 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -44.404 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -414.298828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.298828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.298828 (E_RNA) where: Base-Base interactions energy: -248.259 where: short stacking energy: -107.468 Base-Backbone interact. energy: -1.063 local terms energy: -164.976951 where: bonds (distance) C4'-P energy: -41.055 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -26.130 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: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -298.413825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.413825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.413825 (E_RNA) where: Base-Base interactions energy: -154.865 where: short stacking energy: -86.539 Base-Backbone interact. energy: -1.625 local terms energy: -141.924460 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -37.681 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -2.325 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: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -359.911205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.911205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.911205 (E_RNA) where: Base-Base interactions energy: -197.563 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.468 local terms energy: -161.880177 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -37.600 flat angles P-C4'-P energy: -30.861 tors. eta vs tors. theta energy: -18.170 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -795.435073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.435073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.435073 (E_RNA) where: Base-Base interactions energy: -556.029 where: short stacking energy: -235.750 Base-Backbone interact. energy: -0.131 local terms energy: -239.275452 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -48.596 flat angles C4'-P-C4' energy: -53.179 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -789.261372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.261372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.261372 (E_RNA) where: Base-Base interactions energy: -557.898 where: short stacking energy: -216.901 Base-Backbone interact. energy: -0.986 local terms energy: -230.377845 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -62.178 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: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -693.705616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.705616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.705616 (E_RNA) where: Base-Base interactions energy: -475.500 where: short stacking energy: -216.533 Base-Backbone interact. energy: -0.330 local terms energy: -217.875590 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -27.935 tors. eta vs tors. theta energy: -56.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -702.915697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.915697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.915697 (E_RNA) where: Base-Base interactions energy: -480.180 where: short stacking energy: -198.393 Base-Backbone interact. energy: 0.104 local terms energy: -222.839551 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -58.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -642.086510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.086510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.086510 (E_RNA) where: Base-Base interactions energy: -437.987 where: short stacking energy: -193.752 Base-Backbone interact. energy: -0.260 local terms energy: -203.840027 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -54.563 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -574.012275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.012275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012275 (E_RNA) where: Base-Base interactions energy: -357.636 where: short stacking energy: -178.825 Base-Backbone interact. energy: -0.275 local terms energy: -216.100755 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -44.270 flat angles C4'-P-C4' energy: -43.671 flat angles P-C4'-P energy: -40.173 tors. eta vs tors. theta energy: -45.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -555.537709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.537709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.537709 (E_RNA) where: Base-Base interactions energy: -364.422 where: short stacking energy: -170.863 Base-Backbone interact. energy: 0.834 local terms energy: -191.949972 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -40.839 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: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -417.473554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.473554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.473554 (E_RNA) where: Base-Base interactions energy: -245.069 where: short stacking energy: -125.868 Base-Backbone interact. energy: -2.139 local terms energy: -170.265345 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -35.677 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -320.315878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.315878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.315878 (E_RNA) where: Base-Base interactions energy: -173.298 where: short stacking energy: -89.920 Base-Backbone interact. energy: -1.062 local terms energy: -145.956735 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -330.813002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.813002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.813002 (E_RNA) where: Base-Base interactions energy: -190.731 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.899 local terms energy: -139.182739 where: bonds (distance) C4'-P energy: -33.209 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -10.952 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: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -789.959107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.959107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.959107 (E_RNA) where: Base-Base interactions energy: -545.081 where: short stacking energy: -237.042 Base-Backbone interact. energy: -0.958 local terms energy: -243.919402 where: bonds (distance) C4'-P energy: -41.893 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -69.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -770.999609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.999609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.999609 (E_RNA) where: Base-Base interactions energy: -530.157 where: short stacking energy: -200.948 Base-Backbone interact. energy: -1.031 local terms energy: -239.812000 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -50.167 flat angles C4'-P-C4' energy: -50.237 flat angles P-C4'-P energy: -39.534 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -721.268587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.268587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.268587 (E_RNA) where: Base-Base interactions energy: -487.329 where: short stacking energy: -228.185 Base-Backbone interact. energy: -1.031 local terms energy: -232.909182 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -38.985 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -64.074 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: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -659.732773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.732773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.732773 (E_RNA) where: Base-Base interactions energy: -449.533 where: short stacking energy: -194.042 Base-Backbone interact. energy: 0.598 local terms energy: -210.797687 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -49.621 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: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -642.495675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.495675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.495675 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -201.201 Base-Backbone interact. energy: -2.193 local terms energy: -215.217658 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -48.360 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -575.051381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.051381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.051381 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -166.540 Base-Backbone interact. energy: -0.568 local terms energy: -203.562740 where: bonds (distance) C4'-P energy: -34.265 bonds (distance) P-C4' energy: -46.920 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -545.471825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.471825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.471825 (E_RNA) where: Base-Base interactions energy: -358.115 where: short stacking energy: -149.119 Base-Backbone interact. energy: -0.802 local terms energy: -186.554356 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -48.642 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -41.518 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: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -405.902999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.902999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.902999 (E_RNA) where: Base-Base interactions energy: -243.315 where: short stacking energy: -120.960 Base-Backbone interact. energy: -1.027 local terms energy: -161.561217 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -318.209987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.209987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.209987 (E_RNA) where: Base-Base interactions energy: -178.939 where: short stacking energy: -117.158 Base-Backbone interact. energy: -1.532 local terms energy: -137.738799 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -38.507 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -304.641025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.641025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.641025 (E_RNA) where: Base-Base interactions energy: -157.008 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.320 local terms energy: -147.313070 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -11.961 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: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -808.274169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.274169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.274169 (E_RNA) where: Base-Base interactions energy: -568.065 where: short stacking energy: -230.012 Base-Backbone interact. energy: -0.304 local terms energy: -239.905202 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -67.150 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: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -785.325927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.325927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.325927 (E_RNA) where: Base-Base interactions energy: -556.864 where: short stacking energy: -207.299 Base-Backbone interact. energy: -1.734 local terms energy: -226.727686 where: bonds (distance) C4'-P energy: -45.208 bonds (distance) P-C4' energy: -46.849 flat angles C4'-P-C4' energy: -49.077 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -62.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -732.051123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.051123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.051123 (E_RNA) where: Base-Base interactions energy: -498.487 where: short stacking energy: -216.931 Base-Backbone interact. energy: 0.583 local terms energy: -234.147338 where: bonds (distance) C4'-P energy: -47.076 bonds (distance) P-C4' energy: -51.464 flat angles C4'-P-C4' energy: -41.449 flat angles P-C4'-P energy: -27.156 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: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -650.738024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.738024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.738024 (E_RNA) where: Base-Base interactions energy: -434.191 where: short stacking energy: -183.422 Base-Backbone interact. energy: -2.315 local terms energy: -214.232316 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -653.026844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.026844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.026844 (E_RNA) where: Base-Base interactions energy: -436.374 where: short stacking energy: -175.725 Base-Backbone interact. energy: -1.201 local terms energy: -215.451942 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -49.261 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -590.629136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.629136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.629136 (E_RNA) where: Base-Base interactions energy: -396.833 where: short stacking energy: -182.100 Base-Backbone interact. energy: -1.555 local terms energy: -192.240998 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -43.896 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -518.419072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.419072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.419072 (E_RNA) where: Base-Base interactions energy: -333.113 where: short stacking energy: -143.625 Base-Backbone interact. energy: 2.236 local terms energy: -187.541656 where: bonds (distance) C4'-P energy: -41.528 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -405.485646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.485646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.485646 (E_RNA) where: Base-Base interactions energy: -225.381 where: short stacking energy: -116.617 Base-Backbone interact. energy: -0.950 local terms energy: -179.155000 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -36.633 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -18.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -320.723386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.723386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.723386 (E_RNA) where: Base-Base interactions energy: -164.893 where: short stacking energy: -95.553 Base-Backbone interact. energy: -1.411 local terms energy: -154.419015 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -9.626 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: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -294.295275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.295275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.295275 (E_RNA) where: Base-Base interactions energy: -141.634 where: short stacking energy: -81.882 Base-Backbone interact. energy: -0.550 local terms energy: -152.110877 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -787.722095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.722095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.722095 (E_RNA) where: Base-Base interactions energy: -546.912 where: short stacking energy: -221.622 Base-Backbone interact. energy: -0.744 local terms energy: -240.066097 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -36.536 tors. eta vs tors. theta energy: -61.039 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: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -785.184177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.184177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.184177 (E_RNA) where: Base-Base interactions energy: -554.053 where: short stacking energy: -220.884 Base-Backbone interact. energy: -1.583 local terms energy: -229.548968 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -725.614348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.614348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.614348 (E_RNA) where: Base-Base interactions energy: -478.402 where: short stacking energy: -216.646 Base-Backbone interact. energy: -1.033 local terms energy: -246.179374 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -45.224 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -68.644 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -646.380367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.380367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.380367 (E_RNA) where: Base-Base interactions energy: -435.048 where: short stacking energy: -199.049 Base-Backbone interact. energy: -0.285 local terms energy: -211.046422 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -653.195016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.195016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.195016 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -182.795 Base-Backbone interact. energy: 1.505 local terms energy: -214.571193 where: bonds (distance) C4'-P energy: -51.328 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -54.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -599.266702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.266702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.266702 (E_RNA) where: Base-Base interactions energy: -408.534 where: short stacking energy: -184.417 Base-Backbone interact. energy: 5.061 local terms energy: -195.793304 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -46.148 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -549.878143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.878143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878143 (E_RNA) where: Base-Base interactions energy: -366.007 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.987 local terms energy: -182.883987 where: bonds (distance) C4'-P energy: -38.988 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -420.602823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.602823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.602823 (E_RNA) where: Base-Base interactions energy: -254.648 where: short stacking energy: -128.195 Base-Backbone interact. energy: -0.840 local terms energy: -165.114722 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -21.676 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: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -321.028148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.028148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.028148 (E_RNA) where: Base-Base interactions energy: -178.958 where: short stacking energy: -95.221 Base-Backbone interact. energy: 0.167 local terms energy: -142.237766 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -45.799 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -283.213679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.213679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.213679 (E_RNA) where: Base-Base interactions energy: -159.932 where: short stacking energy: -81.320 Base-Backbone interact. energy: 5.022 local terms energy: -128.304475 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -808.063110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.063110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.063110 (E_RNA) where: Base-Base interactions energy: -552.966 where: short stacking energy: -232.233 Base-Backbone interact. energy: -0.878 local terms energy: -254.218855 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -41.513 flat angles C4'-P-C4' energy: -55.048 flat angles P-C4'-P energy: -39.577 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: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -781.641490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.641490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.641490 (E_RNA) where: Base-Base interactions energy: -557.439 where: short stacking energy: -216.653 Base-Backbone interact. energy: -0.926 local terms energy: -223.276719 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -63.647 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: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -683.575356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.575356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.575356 (E_RNA) where: Base-Base interactions energy: -464.768 where: short stacking energy: -208.487 Base-Backbone interact. energy: 0.477 local terms energy: -219.283861 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -57.751 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -646.122969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.122969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.122969 (E_RNA) where: Base-Base interactions energy: -424.351 where: short stacking energy: -202.284 Base-Backbone interact. energy: -0.067 local terms energy: -221.705322 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -47.337 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -56.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -643.330876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.330876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.330876 (E_RNA) where: Base-Base interactions energy: -430.285 where: short stacking energy: -184.478 Base-Backbone interact. energy: 1.361 local terms energy: -214.406797 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -597.597908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.597908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.597908 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -178.471 Base-Backbone interact. energy: -2.971 local terms energy: -190.979893 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -37.346 flat angles C4'-P-C4' energy: -53.809 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -38.641 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -557.715199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.715199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.715199 (E_RNA) where: Base-Base interactions energy: -374.977 where: short stacking energy: -165.879 Base-Backbone interact. energy: -1.162 local terms energy: -181.575854 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -40.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -383.627516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.627516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.627516 (E_RNA) where: Base-Base interactions energy: -224.065 where: short stacking energy: -118.508 Base-Backbone interact. energy: -0.869 local terms energy: -158.693451 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -40.810 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -18.962 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -347.071827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.071827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.071827 (E_RNA) where: Base-Base interactions energy: -195.788 where: short stacking energy: -96.533 Base-Backbone interact. energy: 0.340 local terms energy: -151.624017 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -295.374976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.374976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.374976 (E_RNA) where: Base-Base interactions energy: -145.796 where: short stacking energy: -82.783 Base-Backbone interact. energy: -0.837 local terms energy: -148.741819 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -44.823 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -800.110033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.110033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.110033 (E_RNA) where: Base-Base interactions energy: -563.117 where: short stacking energy: -221.391 Base-Backbone interact. energy: -1.564 local terms energy: -235.429354 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -50.648 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -57.274 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: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -775.246741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.246741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.246741 (E_RNA) where: Base-Base interactions energy: -555.958 where: short stacking energy: -218.865 Base-Backbone interact. energy: -0.116 local terms energy: -219.173069 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -46.931 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -62.454 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: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -735.801939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.801939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.801939 (E_RNA) where: Base-Base interactions energy: -508.638 where: short stacking energy: -229.639 Base-Backbone interact. energy: -0.297 local terms energy: -226.867409 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -67.885 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: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -676.069196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.069196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.069196 (E_RNA) where: Base-Base interactions energy: -458.198 where: short stacking energy: -206.651 Base-Backbone interact. energy: -1.109 local terms energy: -216.762011 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -54.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -609.772776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.772776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.772776 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -187.805 Base-Backbone interact. energy: -0.074 local terms energy: -204.248039 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -557.287496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.287496 (E_RNA) where: Base-Base interactions energy: -373.696 where: short stacking energy: -144.848 Base-Backbone interact. energy: -2.300 local terms energy: -181.291901 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -38.064 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -550.320368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.320368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.320368 (E_RNA) where: Base-Base interactions energy: -354.585 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.494 local terms energy: -195.242000 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -399.282761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.282761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.282761 (E_RNA) where: Base-Base interactions energy: -248.164 where: short stacking energy: -122.728 Base-Backbone interact. energy: -0.904 local terms energy: -150.214104 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -35.077 flat angles C4'-P-C4' energy: -37.727 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -325.618594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.618594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.618594 (E_RNA) where: Base-Base interactions energy: -156.189 where: short stacking energy: -105.791 Base-Backbone interact. energy: 1.303 local terms energy: -170.732730 where: bonds (distance) C4'-P energy: -40.410 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -13.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -285.902037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.902037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.902037 (E_RNA) where: Base-Base interactions energy: -155.452 where: short stacking energy: -66.853 Base-Backbone interact. energy: -0.752 local terms energy: -129.698415 where: bonds (distance) C4'-P energy: -35.238 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: 5.221 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: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -791.311090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.311090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.311090 (E_RNA) where: Base-Base interactions energy: -548.563 where: short stacking energy: -217.830 Base-Backbone interact. energy: -1.362 local terms energy: -241.386174 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -36.715 tors. eta vs tors. theta energy: -61.198 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -748.239280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.239280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.239280 (E_RNA) where: Base-Base interactions energy: -513.395 where: short stacking energy: -230.625 Base-Backbone interact. energy: -0.852 local terms energy: -233.992534 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -64.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -755.778559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.778559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.778559 (E_RNA) where: Base-Base interactions energy: -534.992 where: short stacking energy: -216.861 Base-Backbone interact. energy: 0.538 local terms energy: -221.324677 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -27.837 tors. eta vs tors. theta energy: -58.167 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -661.961683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.961683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.961683 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -202.769 Base-Backbone interact. energy: -0.779 local terms energy: -221.936949 where: bonds (distance) C4'-P energy: -45.573 bonds (distance) P-C4' energy: -45.694 flat angles C4'-P-C4' energy: -56.335 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -52.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -612.560529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.560529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560529 (E_RNA) where: Base-Base interactions energy: -413.742 where: short stacking energy: -184.310 Base-Backbone interact. energy: 3.740 local terms energy: -202.558007 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -52.137 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: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -576.631281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.631281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.631281 (E_RNA) where: Base-Base interactions energy: -374.193 where: short stacking energy: -180.078 Base-Backbone interact. energy: -0.785 local terms energy: -201.652989 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -540.230256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.230256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.230256 (E_RNA) where: Base-Base interactions energy: -364.786 where: short stacking energy: -177.442 Base-Backbone interact. energy: 0.288 local terms energy: -175.732291 where: bonds (distance) C4'-P energy: -34.474 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -40.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -383.503181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.503181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.503181 (E_RNA) where: Base-Base interactions energy: -230.805 where: short stacking energy: -124.239 Base-Backbone interact. energy: 0.351 local terms energy: -153.049110 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -15.269 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -331.730310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.730310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.730310 (E_RNA) where: Base-Base interactions energy: -178.342 where: short stacking energy: -91.878 Base-Backbone interact. energy: -0.359 local terms energy: -153.029708 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -38.756 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -14.545 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: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -296.385660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.385660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.385660 (E_RNA) where: Base-Base interactions energy: -180.565 where: short stacking energy: -77.209 Base-Backbone interact. energy: 9.259 local terms energy: -125.078841 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -792.728228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.728228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.728228 (E_RNA) where: Base-Base interactions energy: -535.315 where: short stacking energy: -219.216 Base-Backbone interact. energy: -1.859 local terms energy: -255.554130 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -49.086 flat angles P-C4'-P energy: -38.407 tors. eta vs tors. theta energy: -68.912 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: 5 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -756.800932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.800932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.800932 (E_RNA) where: Base-Base interactions energy: -518.331 where: short stacking energy: -225.283 Base-Backbone interact. energy: -2.571 local terms energy: -235.898471 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -67.314 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: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -769.484793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.484793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.484793 (E_RNA) where: Base-Base interactions energy: -547.082 where: short stacking energy: -202.799 Base-Backbone interact. energy: -0.860 local terms energy: -221.542557 where: bonds (distance) C4'-P energy: -41.927 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -49.569 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -638.608928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.608928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.608928 (E_RNA) where: Base-Base interactions energy: -412.480 where: short stacking energy: -197.931 Base-Backbone interact. energy: -0.692 local terms energy: -225.436791 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -36.738 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -570.559139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.559139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.559139 (E_RNA) where: Base-Base interactions energy: -386.268 where: short stacking energy: -169.956 Base-Backbone interact. energy: 1.872 local terms energy: -186.162909 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -42.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -589.815845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.815845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.815845 (E_RNA) where: Base-Base interactions energy: -409.267 where: short stacking energy: -164.649 Base-Backbone interact. energy: 0.090 local terms energy: -180.638782 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -38.273 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -45.048 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: 7, replica: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -557.224626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.224626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.224626 (E_RNA) where: Base-Base interactions energy: -369.993 where: short stacking energy: -166.402 Base-Backbone interact. energy: -1.208 local terms energy: -186.023535 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -415.680529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.680529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.680529 (E_RNA) where: Base-Base interactions energy: -270.483 where: short stacking energy: -125.140 Base-Backbone interact. energy: 0.761 local terms energy: -145.958271 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -18.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -298.834117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.834117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.834117 (E_RNA) where: Base-Base interactions energy: -149.479 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.730 local terms energy: -148.624768 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -316.087228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.087228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.087228 (E_RNA) where: Base-Base interactions energy: -163.042 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.841 local terms energy: -152.203895 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -14.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -804.602267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.602267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.602267 (E_RNA) where: Base-Base interactions energy: -566.941 where: short stacking energy: -230.695 Base-Backbone interact. energy: 0.465 local terms energy: -238.126640 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -67.575 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -790.312245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.312245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.312245 (E_RNA) where: Base-Base interactions energy: -559.086 where: short stacking energy: -228.919 Base-Backbone interact. energy: -0.366 local terms energy: -230.860736 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -58.795 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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -723.587346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.587346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.587346 (E_RNA) where: Base-Base interactions energy: -497.803 where: short stacking energy: -200.995 Base-Backbone interact. energy: -0.881 local terms energy: -224.903407 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -59.237 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -673.951105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.951105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.951105 (E_RNA) where: Base-Base interactions energy: -461.404 where: short stacking energy: -211.962 Base-Backbone interact. energy: -0.471 local terms energy: -212.076509 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -52.174 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -589.987676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.987676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.987676 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -165.249 Base-Backbone interact. energy: 0.676 local terms energy: -193.619564 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -603.981650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.981650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981650 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -171.954 Base-Backbone interact. energy: -1.601 local terms energy: -196.204527 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -49.983 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -537.990539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.990539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.990539 (E_RNA) where: Base-Base interactions energy: -331.933 where: short stacking energy: -161.916 Base-Backbone interact. energy: -0.565 local terms energy: -205.492032 where: bonds (distance) C4'-P energy: -34.565 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -47.434 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -34.047 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: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -388.960350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.960350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.960350 (E_RNA) where: Base-Base interactions energy: -218.957 where: short stacking energy: -100.015 Base-Backbone interact. energy: -1.458 local terms energy: -168.545457 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -27.089 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -317.165921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.165921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.165921 (E_RNA) where: Base-Base interactions energy: -165.168 where: short stacking energy: -99.952 Base-Backbone interact. energy: -0.107 local terms energy: -151.891291 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -40.705 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -12.347 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: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -304.519550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.519550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.519550 (E_RNA) where: Base-Base interactions energy: -167.937 where: short stacking energy: -100.788 Base-Backbone interact. energy: -0.499 local terms energy: -136.083428 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -12.476 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: 108 Temperature: 0.900000 Total energy: -823.206843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.206843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.206843 (E_RNA) where: Base-Base interactions energy: -579.000 where: short stacking energy: -237.257 Base-Backbone interact. energy: -1.742 local terms energy: -242.464364 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -67.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -793.657151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.657151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.657151 (E_RNA) where: Base-Base interactions energy: -550.076 where: short stacking energy: -230.411 Base-Backbone interact. energy: -0.556 local terms energy: -243.025051 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -46.253 flat angles C4'-P-C4' energy: -42.706 flat angles P-C4'-P energy: -41.688 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -732.615011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.615011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.615011 (E_RNA) where: Base-Base interactions energy: -493.789 where: short stacking energy: -225.290 Base-Backbone interact. energy: -0.233 local terms energy: -238.593585 where: bonds (distance) C4'-P energy: -50.455 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -36.376 tors. eta vs tors. theta energy: -65.372 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: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -665.695940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.695940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.695940 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -198.713 Base-Backbone interact. energy: -0.425 local terms energy: -219.769893 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -571.603004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.603004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.603004 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -175.734 Base-Backbone interact. energy: 0.358 local terms energy: -183.981322 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -585.816360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.816360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.816360 (E_RNA) where: Base-Base interactions energy: -389.131 where: short stacking energy: -156.324 Base-Backbone interact. energy: -0.711 local terms energy: -195.974657 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -43.145 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -41.412 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: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -548.190973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.190973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.190973 (E_RNA) where: Base-Base interactions energy: -353.603 where: short stacking energy: -162.157 Base-Backbone interact. energy: -1.020 local terms energy: -193.567243 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -389.016114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.016114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.016114 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -122.061 Base-Backbone interact. energy: -0.707 local terms energy: -155.577404 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -7.852 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: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -311.599740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.599740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.599740 (E_RNA) where: Base-Base interactions energy: -164.615 where: short stacking energy: -84.935 Base-Backbone interact. energy: -0.337 local terms energy: -146.648199 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -11.928 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -348.761126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.761126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.761126 (E_RNA) where: Base-Base interactions energy: -216.312 where: short stacking energy: -94.584 Base-Backbone interact. energy: -0.028 local terms energy: -132.421400 where: bonds (distance) C4'-P energy: -38.744 bonds (distance) P-C4' energy: -36.614 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -818.749286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.749286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.749286 (E_RNA) where: Base-Base interactions energy: -572.580 where: short stacking energy: -235.950 Base-Backbone interact. energy: -0.649 local terms energy: -245.520420 where: bonds (distance) C4'-P energy: -50.448 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -31.266 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -781.783628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.783628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.783628 (E_RNA) where: Base-Base interactions energy: -551.807 where: short stacking energy: -223.988 Base-Backbone interact. energy: -0.836 local terms energy: -229.141358 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -70.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -706.868104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.868104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.868104 (E_RNA) where: Base-Base interactions energy: -485.337 where: short stacking energy: -195.565 Base-Backbone interact. energy: -1.873 local terms energy: -219.657973 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -56.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -677.636148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.636148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.636148 (E_RNA) where: Base-Base interactions energy: -457.346 where: short stacking energy: -221.190 Base-Backbone interact. energy: -0.987 local terms energy: -219.303588 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -37.120 tors. eta vs tors. theta energy: -50.313 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -572.445309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.445309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.445309 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -168.943 Base-Backbone interact. energy: -1.621 local terms energy: -201.063184 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -40.354 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -595.833446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.833446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.833446 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -185.226 Base-Backbone interact. energy: 0.357 local terms energy: -203.002969 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -556.817046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.817046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.817046 (E_RNA) where: Base-Base interactions energy: -374.732 where: short stacking energy: -175.623 Base-Backbone interact. energy: 0.280 local terms energy: -182.364558 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -51.206 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -369.943164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.943164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.943164 (E_RNA) where: Base-Base interactions energy: -228.804 where: short stacking energy: -106.377 Base-Backbone interact. energy: 1.054 local terms energy: -142.193174 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -33.912 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -295.929583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.929583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.929583 (E_RNA) where: Base-Base interactions energy: -167.349 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.805 local terms energy: -127.775193 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -308.967638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.967638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.967638 (E_RNA) where: Base-Base interactions energy: -185.965 where: short stacking energy: -89.552 Base-Backbone interact. energy: -1.837 local terms energy: -121.165543 where: bonds (distance) C4'-P energy: -36.768 bonds (distance) P-C4' energy: -34.661 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -6.512 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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -817.482467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.482467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.482467 (E_RNA) where: Base-Base interactions energy: -569.069 where: short stacking energy: -227.507 Base-Backbone interact. energy: -0.788 local terms energy: -247.625497 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -37.394 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: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -795.519722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.519722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.519722 (E_RNA) where: Base-Base interactions energy: -551.161 where: short stacking energy: -229.394 Base-Backbone interact. energy: 1.786 local terms energy: -246.144068 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -66.303 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: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -718.842752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.842752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.842752 (E_RNA) where: Base-Base interactions energy: -485.120 where: short stacking energy: -215.639 Base-Backbone interact. energy: -0.801 local terms energy: -232.921595 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -64.090 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -647.153043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.153043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.153043 (E_RNA) where: Base-Base interactions energy: -444.664 where: short stacking energy: -193.669 Base-Backbone interact. energy: -1.667 local terms energy: -200.822638 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -41.147 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: 5, replica: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -626.659479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.659479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.659479 (E_RNA) where: Base-Base interactions energy: -412.048 where: short stacking energy: -185.416 Base-Backbone interact. energy: -1.218 local terms energy: -213.393377 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -39.440 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -31.525 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -570.285997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.285997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.285997 (E_RNA) where: Base-Base interactions energy: -362.977 where: short stacking energy: -164.938 Base-Backbone interact. energy: -0.845 local terms energy: -206.464721 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -577.700389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.700389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.700389 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -171.513 Base-Backbone interact. energy: -1.134 local terms energy: -200.313532 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -48.383 flat angles P-C4'-P energy: -35.840 tors. eta vs tors. theta energy: -39.971 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: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -362.885674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.885674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.885674 (E_RNA) where: Base-Base interactions energy: -201.015 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.714 local terms energy: -161.156827 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -5.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -368.590081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.590081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.590081 (E_RNA) where: Base-Base interactions energy: -206.585 where: short stacking energy: -94.406 Base-Backbone interact. energy: 0.589 local terms energy: -162.593146 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -17.536 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: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -271.818221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.818221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.818221 (E_RNA) where: Base-Base interactions energy: -136.485 where: short stacking energy: -59.673 Base-Backbone interact. energy: -0.929 local terms energy: -134.404621 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -2.438 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: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -816.851429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.851429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.851429 (E_RNA) where: Base-Base interactions energy: -568.323 where: short stacking energy: -240.870 Base-Backbone interact. energy: 0.270 local terms energy: -248.799102 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -54.196 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -69.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -782.759932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.759932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.759932 (E_RNA) where: Base-Base interactions energy: -545.128 where: short stacking energy: -214.586 Base-Backbone interact. energy: -0.633 local terms energy: -236.998451 where: bonds (distance) C4'-P energy: -38.145 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -64.815 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: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -717.572103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.572103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.572103 (E_RNA) where: Base-Base interactions energy: -492.427 where: short stacking energy: -196.783 Base-Backbone interact. energy: -0.474 local terms energy: -224.671936 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -49.788 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -653.032996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.032996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.032996 (E_RNA) where: Base-Base interactions energy: -448.206 where: short stacking energy: -194.417 Base-Backbone interact. energy: -0.764 local terms energy: -204.063267 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -593.096868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.096868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.096868 (E_RNA) where: Base-Base interactions energy: -399.180 where: short stacking energy: -171.729 Base-Backbone interact. energy: -1.229 local terms energy: -192.687374 where: bonds (distance) C4'-P energy: -33.781 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -48.657 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -40.468 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: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -553.651790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.651790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.651790 (E_RNA) where: Base-Base interactions energy: -355.365 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.220 local terms energy: -198.067423 where: bonds (distance) C4'-P energy: -40.742 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -559.380279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.380279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.380279 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.326 local terms energy: -173.403652 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -37.433 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -30.175 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -407.720507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.720507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.720507 (E_RNA) where: Base-Base interactions energy: -243.685 where: short stacking energy: -126.243 Base-Backbone interact. energy: 1.638 local terms energy: -165.673808 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -28.076 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -394.517731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.517731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.517731 (E_RNA) where: Base-Base interactions energy: -236.717 where: short stacking energy: -111.332 Base-Backbone interact. energy: 0.321 local terms energy: -158.121800 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -13.729 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: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -235.844809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.844809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.844809 (E_RNA) where: Base-Base interactions energy: -114.491 where: short stacking energy: -74.072 Base-Backbone interact. energy: 1.340 local terms energy: -122.693062 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -798.367949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.367949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.367949 (E_RNA) where: Base-Base interactions energy: -552.892 where: short stacking energy: -213.439 Base-Backbone interact. energy: -0.373 local terms energy: -245.102807 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -48.764 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -31.145 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: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -796.717382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.717382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.717382 (E_RNA) where: Base-Base interactions energy: -557.908 where: short stacking energy: -212.297 Base-Backbone interact. energy: -0.516 local terms energy: -238.293473 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -724.454190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.454190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.454190 (E_RNA) where: Base-Base interactions energy: -507.933 where: short stacking energy: -203.730 Base-Backbone interact. energy: 0.732 local terms energy: -217.253755 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -50.210 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: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -650.536891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.536891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.536891 (E_RNA) where: Base-Base interactions energy: -434.476 where: short stacking energy: -189.572 Base-Backbone interact. energy: -1.397 local terms energy: -214.664048 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -42.897 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -600.760127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.760127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.760127 (E_RNA) where: Base-Base interactions energy: -382.766 where: short stacking energy: -177.276 Base-Backbone interact. energy: 0.659 local terms energy: -218.653736 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -47.406 flat angles P-C4'-P energy: -32.003 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -576.680939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.680939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.680939 (E_RNA) where: Base-Base interactions energy: -369.036 where: short stacking energy: -187.061 Base-Backbone interact. energy: -0.133 local terms energy: -207.512576 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -47.946 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -546.316400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.316400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.316400 (E_RNA) where: Base-Base interactions energy: -380.734 where: short stacking energy: -164.703 Base-Backbone interact. energy: 2.980 local terms energy: -168.562191 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -34.302 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -412.232005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.232005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.232005 (E_RNA) where: Base-Base interactions energy: -252.881 where: short stacking energy: -118.488 Base-Backbone interact. energy: 2.021 local terms energy: -161.371983 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -410.907086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.907086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.907086 (E_RNA) where: Base-Base interactions energy: -245.677 where: short stacking energy: -122.713 Base-Backbone interact. energy: 2.007 local terms energy: -167.237104 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -40.395 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -225.506159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.506159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.506159 (E_RNA) where: Base-Base interactions energy: -101.887 where: short stacking energy: -77.523 Base-Backbone interact. energy: 1.285 local terms energy: -124.904451 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -803.470158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.470158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.470158 (E_RNA) where: Base-Base interactions energy: -569.458 where: short stacking energy: -225.726 Base-Backbone interact. energy: -1.007 local terms energy: -233.005797 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -67.135 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -779.892932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.892932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.892932 (E_RNA) where: Base-Base interactions energy: -557.254 where: short stacking energy: -215.844 Base-Backbone interact. energy: -0.155 local terms energy: -222.484414 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -57.626 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: 5 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -768.581974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.581974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.581974 (E_RNA) where: Base-Base interactions energy: -538.921 where: short stacking energy: -227.432 Base-Backbone interact. energy: -0.713 local terms energy: -228.948263 where: bonds (distance) C4'-P energy: -39.030 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -37.128 tors. eta vs tors. theta energy: -58.223 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: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -662.907123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.907123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.907123 (E_RNA) where: Base-Base interactions energy: -458.360 where: short stacking energy: -197.950 Base-Backbone interact. energy: -1.341 local terms energy: -203.206456 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -29.173 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -605.152658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.152658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.152658 (E_RNA) where: Base-Base interactions energy: -403.454 where: short stacking energy: -187.540 Base-Backbone interact. energy: -4.215 local terms energy: -197.483722 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -563.568943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.568943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.568943 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -166.103 Base-Backbone interact. energy: -1.341 local terms energy: -186.150988 where: bonds (distance) C4'-P energy: -35.444 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -569.007318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.007318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.007318 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -178.023 Base-Backbone interact. energy: 1.647 local terms energy: -196.480762 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -405.829553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.829553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.829553 (E_RNA) where: Base-Base interactions energy: -238.524 where: short stacking energy: -117.745 Base-Backbone interact. energy: -0.427 local terms energy: -166.879293 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -21.934 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -391.975132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.975132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.975132 (E_RNA) where: Base-Base interactions energy: -236.506 where: short stacking energy: -115.618 Base-Backbone interact. energy: -1.146 local terms energy: -154.322548 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -208.005942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.005942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.005942 (E_RNA) where: Base-Base interactions energy: -101.822 where: short stacking energy: -57.999 Base-Backbone interact. energy: -0.281 local terms energy: -105.902402 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: 9.679 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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -806.941288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.941288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.941288 (E_RNA) where: Base-Base interactions energy: -567.331 where: short stacking energy: -219.339 Base-Backbone interact. energy: -0.813 local terms energy: -238.797536 where: bonds (distance) C4'-P energy: -47.261 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -32.028 tors. eta vs tors. theta energy: -60.703 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -789.476021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.476021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.476021 (E_RNA) where: Base-Base interactions energy: -554.299 where: short stacking energy: -223.776 Base-Backbone interact. energy: -1.013 local terms energy: -234.164060 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -45.753 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -63.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -745.254459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.254459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.254459 (E_RNA) where: Base-Base interactions energy: -522.960 where: short stacking energy: -210.589 Base-Backbone interact. energy: -0.973 local terms energy: -221.321554 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -57.346 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -668.586968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.586968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.586968 (E_RNA) where: Base-Base interactions energy: -452.881 where: short stacking energy: -192.415 Base-Backbone interact. energy: -0.332 local terms energy: -215.374278 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -52.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -599.176663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.176663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176663 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -188.543 Base-Backbone interact. energy: -0.707 local terms energy: -209.940708 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -565.576687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.576687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.576687 (E_RNA) where: Base-Base interactions energy: -385.093 where: short stacking energy: -176.085 Base-Backbone interact. energy: 0.401 local terms energy: -180.885107 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -36.044 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -563.352372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352372 (E_RNA) where: Base-Base interactions energy: -369.025 where: short stacking energy: -174.784 Base-Backbone interact. energy: -1.635 local terms energy: -192.691976 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -427.451204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.451204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.451204 (E_RNA) where: Base-Base interactions energy: -274.276 where: short stacking energy: -117.557 Base-Backbone interact. energy: -0.452 local terms energy: -152.723603 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -406.306959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.306959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.306959 (E_RNA) where: Base-Base interactions energy: -242.763 where: short stacking energy: -118.781 Base-Backbone interact. energy: -0.424 local terms energy: -163.119299 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -46.746 flat angles C4'-P-C4' energy: -41.100 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -225.183775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.183775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.183775 (E_RNA) where: Base-Base interactions energy: -96.417 where: short stacking energy: -73.832 Base-Backbone interact. energy: -0.428 local terms energy: -128.338351 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -807.712741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.712741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.712741 (E_RNA) where: Base-Base interactions energy: -566.147 where: short stacking energy: -233.720 Base-Backbone interact. energy: -1.571 local terms energy: -239.994615 where: bonds (distance) C4'-P energy: -49.624 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -66.114 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -787.153443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.153443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.153443 (E_RNA) where: Base-Base interactions energy: -548.743 where: short stacking energy: -221.326 Base-Backbone interact. energy: -1.025 local terms energy: -237.385672 where: bonds (distance) C4'-P energy: -39.683 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -39.642 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: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -727.685943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.685943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.685943 (E_RNA) where: Base-Base interactions energy: -493.972 where: short stacking energy: -209.032 Base-Backbone interact. energy: -2.362 local terms energy: -231.351253 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -58.828 flat angles P-C4'-P energy: -34.541 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: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -680.003834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.003834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.003834 (E_RNA) where: Base-Base interactions energy: -477.203 where: short stacking energy: -209.950 Base-Backbone interact. energy: -0.053 local terms energy: -202.748083 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -48.224 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -602.081831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.081831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.081831 (E_RNA) where: Base-Base interactions energy: -397.520 where: short stacking energy: -177.377 Base-Backbone interact. energy: 3.188 local terms energy: -207.749918 where: bonds (distance) C4'-P energy: -52.176 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -567.497356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.497356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.497356 (E_RNA) where: Base-Base interactions energy: -369.760 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.528 local terms energy: -197.209200 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -45.038 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -29.139 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: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -536.254385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.254385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.254385 (E_RNA) where: Base-Base interactions energy: -353.478 where: short stacking energy: -172.585 Base-Backbone interact. energy: -0.442 local terms energy: -182.334469 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -51.689 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -36.187 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -404.885847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.885847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.885847 (E_RNA) where: Base-Base interactions energy: -238.670 where: short stacking energy: -119.439 Base-Backbone interact. energy: -0.821 local terms energy: -165.394889 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -23.336 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: 9, replica: 10 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -365.915801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.915801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.915801 (E_RNA) where: Base-Base interactions energy: -200.643 where: short stacking energy: -94.936 Base-Backbone interact. energy: -2.704 local terms energy: -162.568538 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -40.102 flat angles C4'-P-C4' energy: -39.438 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -15.979 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: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -208.653773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.653773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.653773 (E_RNA) where: Base-Base interactions energy: -85.721 where: short stacking energy: -62.533 Base-Backbone interact. energy: -0.691 local terms energy: -122.241815 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -6.371 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -813.074918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.074918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.074918 (E_RNA) where: Base-Base interactions energy: -582.635 where: short stacking energy: -244.464 Base-Backbone interact. energy: -0.993 local terms energy: -229.446343 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -22.543 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: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -790.393451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.393451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.393451 (E_RNA) where: Base-Base interactions energy: -542.647 where: short stacking energy: -205.412 Base-Backbone interact. energy: -1.506 local terms energy: -246.240438 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -68.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -721.788722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.788722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.788722 (E_RNA) where: Base-Base interactions energy: -508.187 where: short stacking energy: -210.920 Base-Backbone interact. energy: -1.500 local terms energy: -212.101658 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -24.744 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: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -660.143612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.143612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.143612 (E_RNA) where: Base-Base interactions energy: -463.405 where: short stacking energy: -187.971 Base-Backbone interact. energy: -1.067 local terms energy: -195.671130 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -45.779 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -44.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -604.173784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.173784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.173784 (E_RNA) where: Base-Base interactions energy: -386.284 where: short stacking energy: -192.038 Base-Backbone interact. energy: -0.713 local terms energy: -217.176733 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -55.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -578.129776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.129776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.129776 (E_RNA) where: Base-Base interactions energy: -393.970 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.885 local terms energy: -183.275043 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -430.000162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.000162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.000162 (E_RNA) where: Base-Base interactions energy: -247.326 where: short stacking energy: -130.670 Base-Backbone interact. energy: 2.350 local terms energy: -185.024126 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -34.255 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -538.114843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.114843 (E_RNA) where: Base-Base interactions energy: -333.877 where: short stacking energy: -155.303 Base-Backbone interact. energy: 0.297 local terms energy: -204.534394 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -36.712 tors. eta vs tors. theta energy: -41.594 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -348.057600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.057600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.057600 (E_RNA) where: Base-Base interactions energy: -207.062 where: short stacking energy: -88.831 Base-Backbone interact. energy: -2.655 local terms energy: -138.340515 where: bonds (distance) C4'-P energy: -32.961 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -38.802 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -2.836 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: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -215.989398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.989398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.989398 (E_RNA) where: Base-Base interactions energy: -88.419 where: short stacking energy: -65.393 Base-Backbone interact. energy: -1.345 local terms energy: -126.225739 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: 1.419 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: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -831.240961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.240961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.240961 (E_RNA) where: Base-Base interactions energy: -571.677 where: short stacking energy: -232.876 Base-Backbone interact. energy: -1.452 local terms energy: -258.111775 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -50.345 flat angles C4'-P-C4' energy: -54.714 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -797.343239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.343239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.343239 (E_RNA) where: Base-Base interactions energy: -559.313 where: short stacking energy: -211.544 Base-Backbone interact. energy: -0.721 local terms energy: -237.310067 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -67.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -731.005812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.005812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.005812 (E_RNA) where: Base-Base interactions energy: -500.282 where: short stacking energy: -214.529 Base-Backbone interact. energy: -0.784 local terms energy: -229.940265 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -50.818 flat angles C4'-P-C4' energy: -49.977 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -637.204318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.204318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.204318 (E_RNA) where: Base-Base interactions energy: -431.242 where: short stacking energy: -198.134 Base-Backbone interact. energy: -0.960 local terms energy: -205.001945 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -655.432765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.432765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.432765 (E_RNA) where: Base-Base interactions energy: -449.458 where: short stacking energy: -196.856 Base-Backbone interact. energy: -1.477 local terms energy: -204.497336 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -50.582 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -568.213366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.213366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213366 (E_RNA) where: Base-Base interactions energy: -375.946 where: short stacking energy: -161.923 Base-Backbone interact. energy: 0.104 local terms energy: -192.371836 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -38.542 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -453.623065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.623065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.623065 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -150.167 Base-Backbone interact. energy: 0.387 local terms energy: -179.463275 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -30.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -527.325719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.325719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325719 (E_RNA) where: Base-Base interactions energy: -357.800 where: short stacking energy: -167.591 Base-Backbone interact. energy: 1.382 local terms energy: -170.907783 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -36.449 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -383.082059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.082059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.082059 (E_RNA) where: Base-Base interactions energy: -235.526 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.925 local terms energy: -146.631209 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -36.603 flat angles C4'-P-C4' energy: -40.284 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -18.303 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: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -204.518427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.518427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.518427 (E_RNA) where: Base-Base interactions energy: -74.990 where: short stacking energy: -64.496 Base-Backbone interact. energy: 2.693 local terms energy: -132.221276 where: bonds (distance) C4'-P energy: -36.473 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -824.359412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.359412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.359412 (E_RNA) where: Base-Base interactions energy: -577.940 where: short stacking energy: -239.873 Base-Backbone interact. energy: -1.548 local terms energy: -244.871318 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -54.420 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -69.408 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: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -796.099174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.099174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.099174 (E_RNA) where: Base-Base interactions energy: -567.776 where: short stacking energy: -227.670 Base-Backbone interact. energy: 0.141 local terms energy: -228.464116 where: bonds (distance) C4'-P energy: -34.921 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -68.713 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: 118 Temperature: 1.000000 Total energy: -742.445086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.445086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.445086 (E_RNA) where: Base-Base interactions energy: -523.703 where: short stacking energy: -205.921 Base-Backbone interact. energy: 0.490 local terms energy: -219.232654 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -64.770 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -643.378242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.378242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.378242 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -191.997 Base-Backbone interact. energy: -0.557 local terms energy: -218.365572 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -51.742 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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -608.643711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.643711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.643711 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -186.663 Base-Backbone interact. energy: 1.171 local terms energy: -187.122629 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -40.737 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -47.420 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: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -571.081025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.081025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.081025 (E_RNA) where: Base-Base interactions energy: -382.252 where: short stacking energy: -162.024 Base-Backbone interact. energy: 0.349 local terms energy: -189.177774 where: bonds (distance) C4'-P energy: -37.950 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -38.385 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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -570.080886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.080886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.080886 (E_RNA) where: Base-Base interactions energy: -377.219 where: short stacking energy: -176.213 Base-Backbone interact. energy: 3.494 local terms energy: -196.355459 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -40.269 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -37.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -428.464721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.464721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.464721 (E_RNA) where: Base-Base interactions energy: -253.523 where: short stacking energy: -125.999 Base-Backbone interact. energy: -0.845 local terms energy: -174.096703 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -38.231 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -395.848715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.848715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.848715 (E_RNA) where: Base-Base interactions energy: -236.089 where: short stacking energy: -112.816 Base-Backbone interact. energy: 1.615 local terms energy: -161.374339 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -18.533 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: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -214.673570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.673570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.673570 (E_RNA) where: Base-Base interactions energy: -85.923 where: short stacking energy: -74.296 Base-Backbone interact. energy: -0.299 local terms energy: -128.451472 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -809.278685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.278685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.278685 (E_RNA) where: Base-Base interactions energy: -581.474 where: short stacking energy: -223.085 Base-Backbone interact. energy: -0.540 local terms energy: -227.264348 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -23.945 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -792.247887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.247887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.247887 (E_RNA) where: Base-Base interactions energy: -554.095 where: short stacking energy: -224.551 Base-Backbone interact. energy: -0.502 local terms energy: -237.650736 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -45.140 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -751.362103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.362103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.362103 (E_RNA) where: Base-Base interactions energy: -519.572 where: short stacking energy: -206.558 Base-Backbone interact. energy: -1.284 local terms energy: -230.506416 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -59.005 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: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -642.132571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.132571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.132571 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -196.950 Base-Backbone interact. energy: -1.060 local terms energy: -198.673836 where: bonds (distance) C4'-P energy: -36.960 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.184 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: 119 Temperature: 1.100000 Total energy: -628.954941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.954941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.954941 (E_RNA) where: Base-Base interactions energy: -418.444 where: short stacking energy: -185.422 Base-Backbone interact. energy: -2.950 local terms energy: -207.561606 where: bonds (distance) C4'-P energy: -49.216 bonds (distance) P-C4' energy: -37.530 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -47.782 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: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -604.048392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.048392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.048392 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -184.056 Base-Backbone interact. energy: -2.168 local terms energy: -200.288972 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -52.111 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: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -571.525432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.525432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.525432 (E_RNA) where: Base-Base interactions energy: -383.203 where: short stacking energy: -174.853 Base-Backbone interact. energy: 1.450 local terms energy: -189.772830 where: bonds (distance) C4'-P energy: -34.279 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -428.066765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.066765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.066765 (E_RNA) where: Base-Base interactions energy: -267.892 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.581 local terms energy: -159.593368 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -26.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -420.497787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.497787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.497787 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -110.219 Base-Backbone interact. energy: -1.281 local terms energy: -168.184840 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -44.654 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -219.852013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.852013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.852013 (E_RNA) where: Base-Base interactions energy: -92.728 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.523 local terms energy: -126.601442 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: 2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -810.655344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.655344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.655344 (E_RNA) where: Base-Base interactions energy: -556.894 where: short stacking energy: -230.311 Base-Backbone interact. energy: -0.611 local terms energy: -253.149742 where: bonds (distance) C4'-P energy: -47.435 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -64.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -796.231273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.231273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.231273 (E_RNA) where: Base-Base interactions energy: -565.082 where: short stacking energy: -227.450 Base-Backbone interact. energy: -0.705 local terms energy: -230.443964 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -50.353 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -64.520 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: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -757.572725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.572725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.572725 (E_RNA) where: Base-Base interactions energy: -532.046 where: short stacking energy: -220.048 Base-Backbone interact. energy: -0.900 local terms energy: -224.626563 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -52.078 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -56.393 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -627.069485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.069485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.069485 (E_RNA) where: Base-Base interactions energy: -419.291 where: short stacking energy: -177.522 Base-Backbone interact. energy: -1.380 local terms energy: -206.398909 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -605.790536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.790536 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -193.231 Base-Backbone interact. energy: -0.874 local terms energy: -201.245215 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -53.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -599.795411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.795411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.795411 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -166.582 Base-Backbone interact. energy: -1.210 local terms energy: -199.304206 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -39.512 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -571.674385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.674385 (E_RNA) where: Base-Base interactions energy: -366.936 where: short stacking energy: -182.105 Base-Backbone interact. energy: 0.156 local terms energy: -204.893928 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -413.247737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.247737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.247737 (E_RNA) where: Base-Base interactions energy: -255.306 where: short stacking energy: -124.719 Base-Backbone interact. energy: -0.616 local terms energy: -157.325436 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -19.376 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: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -383.492462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.492462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.492462 (E_RNA) where: Base-Base interactions energy: -232.819 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.778 local terms energy: -149.895845 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -13.507 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: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -253.519764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.519764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.519764 (E_RNA) where: Base-Base interactions energy: -106.921 where: short stacking energy: -61.432 Base-Backbone interact. energy: 1.572 local terms energy: -148.170993 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -46.098 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: 3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -802.091724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.091724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.091724 (E_RNA) where: Base-Base interactions energy: -552.997 where: short stacking energy: -248.331 Base-Backbone interact. energy: -0.200 local terms energy: -248.894675 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -802.694144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.694144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.694144 (E_RNA) where: Base-Base interactions energy: -572.939 where: short stacking energy: -246.418 Base-Backbone interact. energy: -0.866 local terms energy: -228.889360 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -70.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -757.692546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.692546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.692546 (E_RNA) where: Base-Base interactions energy: -531.948 where: short stacking energy: -207.978 Base-Backbone interact. energy: -0.821 local terms energy: -224.923608 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -61.081 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -628.920063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.920063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.920063 (E_RNA) where: Base-Base interactions energy: -427.905 where: short stacking energy: -187.119 Base-Backbone interact. energy: -0.398 local terms energy: -200.617634 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -609.525324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.525324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.525324 (E_RNA) where: Base-Base interactions energy: -420.712 where: short stacking energy: -193.419 Base-Backbone interact. energy: -0.646 local terms energy: -188.167622 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -46.475 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -40.059 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: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -580.946985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.946985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.946985 (E_RNA) where: Base-Base interactions energy: -381.753 where: short stacking energy: -181.131 Base-Backbone interact. energy: -0.827 local terms energy: -198.366261 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -38.921 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: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -536.500283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.500283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.500283 (E_RNA) where: Base-Base interactions energy: -354.522 where: short stacking energy: -163.088 Base-Backbone interact. energy: -1.306 local terms energy: -180.672188 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -420.959685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.959685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.959685 (E_RNA) where: Base-Base interactions energy: -255.877 where: short stacking energy: -129.654 Base-Backbone interact. energy: 1.274 local terms energy: -166.356487 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -19.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -368.548637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.548637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.548637 (E_RNA) where: Base-Base interactions energy: -213.483 where: short stacking energy: -117.634 Base-Backbone interact. energy: 1.331 local terms energy: -156.397007 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -21.082 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: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -283.259195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.259195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.259195 (E_RNA) where: Base-Base interactions energy: -147.329 where: short stacking energy: -86.176 Base-Backbone interact. energy: 2.096 local terms energy: -138.026622 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -9.722 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -793.437685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.437685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.437685 (E_RNA) where: Base-Base interactions energy: -560.220 where: short stacking energy: -230.103 Base-Backbone interact. energy: -0.233 local terms energy: -232.984813 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -42.525 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -67.045 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: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -805.220140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.220140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.220140 (E_RNA) where: Base-Base interactions energy: -574.249 where: short stacking energy: -235.021 Base-Backbone interact. energy: 0.501 local terms energy: -231.472872 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -52.595 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -752.328987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.328987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.328987 (E_RNA) where: Base-Base interactions energy: -516.671 where: short stacking energy: -227.115 Base-Backbone interact. energy: -0.701 local terms energy: -234.957621 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -39.387 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -67.962 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: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -623.100189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.100189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.100189 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -190.865 Base-Backbone interact. energy: -0.723 local terms energy: -218.128110 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -52.484 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -50.542 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: 2 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -605.353742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.353742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.353742 (E_RNA) where: Base-Base interactions energy: -409.790 where: short stacking energy: -180.031 Base-Backbone interact. energy: 0.383 local terms energy: -195.946579 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -40.599 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -567.401790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.401790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401790 (E_RNA) where: Base-Base interactions energy: -368.899 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.181 local terms energy: -198.321451 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -38.618 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -44.445 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: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -557.148105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.148105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.148105 (E_RNA) where: Base-Base interactions energy: -363.750 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.121 local terms energy: -193.277900 where: bonds (distance) C4'-P energy: -39.746 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -46.923 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -52.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -448.592787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.592787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.592787 (E_RNA) where: Base-Base interactions energy: -273.231 where: short stacking energy: -137.032 Base-Backbone interact. energy: -1.373 local terms energy: -173.989058 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -40.405 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -32.226 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -365.883321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.883321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.883321 (E_RNA) where: Base-Base interactions energy: -209.608 where: short stacking energy: -114.340 Base-Backbone interact. energy: -0.509 local terms energy: -155.766895 where: bonds (distance) C4'-P energy: -36.566 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -45.105 flat angles P-C4'-P energy: -28.792 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -258.463096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.463096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.463096 (E_RNA) where: Base-Base interactions energy: -119.450 where: short stacking energy: -55.980 Base-Backbone interact. energy: -0.578 local terms energy: -138.435543 where: bonds (distance) C4'-P energy: -45.391 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: 5.725 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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -815.573819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.573819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.573819 (E_RNA) where: Base-Base interactions energy: -565.130 where: short stacking energy: -234.858 Base-Backbone interact. energy: -1.212 local terms energy: -249.232015 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -777.599219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.599219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.599219 (E_RNA) where: Base-Base interactions energy: -559.312 where: short stacking energy: -214.335 Base-Backbone interact. energy: -1.750 local terms energy: -216.537617 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -48.283 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -730.347824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.347824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.347824 (E_RNA) where: Base-Base interactions energy: -518.672 where: short stacking energy: -206.840 Base-Backbone interact. energy: -0.581 local terms energy: -211.094493 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -27.862 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -639.488084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.488084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.488084 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -201.747 Base-Backbone interact. energy: -0.595 local terms energy: -215.641214 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -58.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -616.271621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.271621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.271621 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -182.763 Base-Backbone interact. energy: -0.071 local terms energy: -203.577481 where: bonds (distance) C4'-P energy: -34.114 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -40.831 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: 123 Temperature: 1.150000 Total energy: -561.429869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.429869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.429869 (E_RNA) where: Base-Base interactions energy: -363.714 where: short stacking energy: -164.861 Base-Backbone interact. energy: -0.869 local terms energy: -196.846940 where: bonds (distance) C4'-P energy: -39.186 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -555.177520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.177520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.177520 (E_RNA) where: Base-Base interactions energy: -363.415 where: short stacking energy: -155.151 Base-Backbone interact. energy: 1.423 local terms energy: -193.186286 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -40.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -399.355498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.355498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.355498 (E_RNA) where: Base-Base interactions energy: -230.766 where: short stacking energy: -130.396 Base-Backbone interact. energy: -1.127 local terms energy: -167.462247 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -38.773 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -383.013564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.013564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.013564 (E_RNA) where: Base-Base interactions energy: -208.449 where: short stacking energy: -113.211 Base-Backbone interact. energy: 1.152 local terms energy: -175.717285 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -269.458038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.458038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.458038 (E_RNA) where: Base-Base interactions energy: -128.031 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.177 local terms energy: -141.250215 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -809.168773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.168773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.168773 (E_RNA) where: Base-Base interactions energy: -571.096 where: short stacking energy: -235.022 Base-Backbone interact. energy: -0.412 local terms energy: -237.661305 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -65.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -772.543516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.543516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.543516 (E_RNA) where: Base-Base interactions energy: -541.889 where: short stacking energy: -211.745 Base-Backbone interact. energy: 0.348 local terms energy: -231.002716 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -54.275 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: 5 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -736.890751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.890751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.890751 (E_RNA) where: Base-Base interactions energy: -501.295 where: short stacking energy: -219.404 Base-Backbone interact. energy: -1.378 local terms energy: -234.218356 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -59.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -676.400685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.400685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.400685 (E_RNA) where: Base-Base interactions energy: -437.119 where: short stacking energy: -188.645 Base-Backbone interact. energy: -1.996 local terms energy: -237.285442 where: bonds (distance) C4'-P energy: -49.121 bonds (distance) P-C4' energy: -52.409 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -32.905 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: 5, replica: 2 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -639.444459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.444459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.444459 (E_RNA) where: Base-Base interactions energy: -427.527 where: short stacking energy: -212.432 Base-Backbone interact. energy: -3.532 local terms energy: -208.385802 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -558.370437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.370437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.370437 (E_RNA) where: Base-Base interactions energy: -378.844 where: short stacking energy: -175.552 Base-Backbone interact. energy: 2.900 local terms energy: -182.426105 where: bonds (distance) C4'-P energy: -34.285 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -591.734211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.734211 (E_RNA) where: Base-Base interactions energy: -402.258 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.708 local terms energy: -188.768023 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -38.970 flat angles C4'-P-C4' energy: -41.376 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -44.969 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: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -418.288503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.288503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.288503 (E_RNA) where: Base-Base interactions energy: -245.628 where: short stacking energy: -142.778 Base-Backbone interact. energy: -0.879 local terms energy: -171.780956 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -398.307510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.307510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.307510 (E_RNA) where: Base-Base interactions energy: -233.379 where: short stacking energy: -127.131 Base-Backbone interact. energy: 0.039 local terms energy: -164.967862 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -14.533 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: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -259.539963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.539963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.539963 (E_RNA) where: Base-Base interactions energy: -139.840 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.273 local terms energy: -119.427412 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -791.943534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.943534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.943534 (E_RNA) where: Base-Base interactions energy: -551.372 where: short stacking energy: -242.735 Base-Backbone interact. energy: 1.374 local terms energy: -241.945997 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -65.840 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -783.767105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.767105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.767105 (E_RNA) where: Base-Base interactions energy: -568.377 where: short stacking energy: -231.804 Base-Backbone interact. energy: -2.031 local terms energy: -213.359179 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -60.583 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: 5 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -738.036294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.036294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.036294 (E_RNA) where: Base-Base interactions energy: -508.479 where: short stacking energy: -217.284 Base-Backbone interact. energy: -0.741 local terms energy: -228.815996 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -57.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -617.958566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.958566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.958566 (E_RNA) where: Base-Base interactions energy: -396.629 where: short stacking energy: -182.506 Base-Backbone interact. energy: -0.615 local terms energy: -220.714170 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -47.278 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -663.151040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.151040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.151040 (E_RNA) where: Base-Base interactions energy: -444.474 where: short stacking energy: -201.221 Base-Backbone interact. energy: 1.721 local terms energy: -220.398012 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -51.673 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -55.937 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: 125 Temperature: 1.150000 Total energy: -547.882232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.882232 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -170.620 Base-Backbone interact. energy: -1.018 local terms energy: -196.777290 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -564.692887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.692887 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -162.687 Base-Backbone interact. energy: -1.870 local terms energy: -188.941932 where: bonds (distance) C4'-P energy: -38.094 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -38.814 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -42.029 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: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -413.154504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.154504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.154504 (E_RNA) where: Base-Base interactions energy: -252.968 where: short stacking energy: -125.064 Base-Backbone interact. energy: 4.054 local terms energy: -164.240267 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -22.055 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: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -414.725939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.725939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.725939 (E_RNA) where: Base-Base interactions energy: -248.149 where: short stacking energy: -125.405 Base-Backbone interact. energy: 0.532 local terms energy: -167.108878 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -246.966935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.966935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.966935 (E_RNA) where: Base-Base interactions energy: -101.735 where: short stacking energy: -57.302 Base-Backbone interact. energy: -0.632 local terms energy: -144.600521 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -43.893 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -799.815975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.815975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.815975 (E_RNA) where: Base-Base interactions energy: -558.277 where: short stacking energy: -226.993 Base-Backbone interact. energy: -2.046 local terms energy: -239.492815 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -61.953 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -782.586146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.586146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.586146 (E_RNA) where: Base-Base interactions energy: -549.948 where: short stacking energy: -219.045 Base-Backbone interact. energy: -2.147 local terms energy: -230.491136 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -63.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -759.508114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.508114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.508114 (E_RNA) where: Base-Base interactions energy: -537.594 where: short stacking energy: -225.482 Base-Backbone interact. energy: -2.647 local terms energy: -219.267419 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -34.829 flat angles C4'-P-C4' energy: -49.452 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -61.850 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: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -664.558355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.558355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.558355 (E_RNA) where: Base-Base interactions energy: -443.616 where: short stacking energy: -196.003 Base-Backbone interact. energy: 1.530 local terms energy: -222.472188 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -646.726876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.726876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.726876 (E_RNA) where: Base-Base interactions energy: -449.713 where: short stacking energy: -191.399 Base-Backbone interact. energy: 1.441 local terms energy: -198.454715 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -37.723 flat angles P-C4'-P energy: -28.041 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -547.114605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.114605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114605 (E_RNA) where: Base-Base interactions energy: -339.457 where: short stacking energy: -161.435 Base-Backbone interact. energy: -1.365 local terms energy: -206.292583 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -565.211591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.211591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.211591 (E_RNA) where: Base-Base interactions energy: -378.810 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.371 local terms energy: -186.031446 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -37.255 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: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -412.955289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.955289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.955289 (E_RNA) where: Base-Base interactions energy: -275.392 where: short stacking energy: -148.909 Base-Backbone interact. energy: 0.185 local terms energy: -137.747903 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -15.389 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -385.561935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.561935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.561935 (E_RNA) where: Base-Base interactions energy: -229.357 where: short stacking energy: -114.024 Base-Backbone interact. energy: -1.847 local terms energy: -154.358017 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -241.586609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.586609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.586609 (E_RNA) where: Base-Base interactions energy: -103.518 where: short stacking energy: -61.745 Base-Backbone interact. energy: 0.221 local terms energy: -138.289822 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: 5.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -794.543193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.543193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.543193 (E_RNA) where: Base-Base interactions energy: -558.071 where: short stacking energy: -242.244 Base-Backbone interact. energy: -2.476 local terms energy: -233.996529 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -51.898 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -33.958 tors. eta vs tors. theta energy: -63.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -791.723772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.723772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.723772 (E_RNA) where: Base-Base interactions energy: -556.228 where: short stacking energy: -222.901 Base-Backbone interact. energy: -0.572 local terms energy: -234.923631 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -29.946 tors. eta vs tors. theta energy: -66.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -750.888673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.888673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.888673 (E_RNA) where: Base-Base interactions energy: -533.799 where: short stacking energy: -225.961 Base-Backbone interact. energy: 0.185 local terms energy: -217.275085 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -38.479 flat angles C4'-P-C4' energy: -47.868 flat angles P-C4'-P energy: -32.771 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -683.997298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.997298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.997298 (E_RNA) where: Base-Base interactions energy: -472.504 where: short stacking energy: -199.568 Base-Backbone interact. energy: 1.108 local terms energy: -212.601761 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -56.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -617.563661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.563661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.563661 (E_RNA) where: Base-Base interactions energy: -415.207 where: short stacking energy: -204.011 Base-Backbone interact. energy: 2.067 local terms energy: -204.423488 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -52.877 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: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -559.426608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426608 (E_RNA) where: Base-Base interactions energy: -375.786 where: short stacking energy: -157.211 Base-Backbone interact. energy: -2.177 local terms energy: -181.463933 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -38.551 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -33.488 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: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -528.872758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.872758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.872758 (E_RNA) where: Base-Base interactions energy: -351.995 where: short stacking energy: -151.984 Base-Backbone interact. energy: 1.028 local terms energy: -177.905228 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -35.406 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: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -443.959083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.959083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.959083 (E_RNA) where: Base-Base interactions energy: -271.962 where: short stacking energy: -131.656 Base-Backbone interact. energy: -1.488 local terms energy: -170.509481 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -29.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -370.380249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.380249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.380249 (E_RNA) where: Base-Base interactions energy: -215.677 where: short stacking energy: -103.417 Base-Backbone interact. energy: -0.778 local terms energy: -153.925013 where: bonds (distance) C4'-P energy: -45.580 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -10.974 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: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -194.752226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.752226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.752226 (E_RNA) where: Base-Base interactions energy: -50.248 where: short stacking energy: -48.607 Base-Backbone interact. energy: -2.025 local terms energy: -142.478582 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -795.435152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.435152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.435152 (E_RNA) where: Base-Base interactions energy: -554.169 where: short stacking energy: -222.884 Base-Backbone interact. energy: -1.220 local terms energy: -240.045721 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -61.058 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -776.256089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.256089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.256089 (E_RNA) where: Base-Base interactions energy: -548.373 where: short stacking energy: -227.190 Base-Backbone interact. energy: -1.099 local terms energy: -226.784042 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -46.095 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -66.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -747.252977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.252977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.252977 (E_RNA) where: Base-Base interactions energy: -522.753 where: short stacking energy: -216.909 Base-Backbone interact. energy: -0.505 local terms energy: -223.994461 where: bonds (distance) C4'-P energy: -43.324 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -59.560 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -693.593294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.593294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.593294 (E_RNA) where: Base-Base interactions energy: -476.266 where: short stacking energy: -175.716 Base-Backbone interact. energy: -0.569 local terms energy: -216.757542 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -608.242544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.242544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.242544 (E_RNA) where: Base-Base interactions energy: -390.726 where: short stacking energy: -180.894 Base-Backbone interact. energy: -2.777 local terms energy: -214.738896 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -50.114 flat angles P-C4'-P energy: -28.340 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -572.363086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.363086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.363086 (E_RNA) where: Base-Base interactions energy: -386.102 where: short stacking energy: -159.247 Base-Backbone interact. energy: -2.580 local terms energy: -183.680822 where: bonds (distance) C4'-P energy: -33.858 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -31.784 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: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -540.968359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968359 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -151.512 Base-Backbone interact. energy: -0.854 local terms energy: -174.048376 where: bonds (distance) C4'-P energy: -40.263 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -393.401467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.401467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.401467 (E_RNA) where: Base-Base interactions energy: -241.295 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.316 local terms energy: -151.791008 where: bonds (distance) C4'-P energy: -44.004 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -10.643 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: 128 Temperature: 1.300000 Total energy: -388.105808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.105808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.105808 (E_RNA) where: Base-Base interactions energy: -241.207 where: short stacking energy: -121.009 Base-Backbone interact. energy: -0.832 local terms energy: -146.066477 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -42.895 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -218.856675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.856675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.856675 (E_RNA) where: Base-Base interactions energy: -102.098 where: short stacking energy: -61.995 Base-Backbone interact. energy: -0.940 local terms energy: -115.819252 where: bonds (distance) C4'-P energy: -35.966 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: 12.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -808.392951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.392951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.392951 (E_RNA) where: Base-Base interactions energy: -565.753 where: short stacking energy: -247.460 Base-Backbone interact. energy: -0.714 local terms energy: -241.925864 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -783.569184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.569184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.569184 (E_RNA) where: Base-Base interactions energy: -557.880 where: short stacking energy: -211.961 Base-Backbone interact. energy: -1.105 local terms energy: -224.584485 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -55.689 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: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -759.805555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.805555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.805555 (E_RNA) where: Base-Base interactions energy: -530.925 where: short stacking energy: -207.779 Base-Backbone interact. energy: 0.283 local terms energy: -229.163129 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -55.612 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: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -709.946415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.946415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.946415 (E_RNA) where: Base-Base interactions energy: -490.305 where: short stacking energy: -192.348 Base-Backbone interact. energy: -0.704 local terms energy: -218.937880 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -54.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -608.803758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.803758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.803758 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -183.856 Base-Backbone interact. energy: 1.134 local terms energy: -206.086285 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -36.699 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -595.794134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794134 (E_RNA) where: Base-Base interactions energy: -405.017 where: short stacking energy: -184.188 Base-Backbone interact. energy: -0.306 local terms energy: -190.470701 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -42.878 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -45.793 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: 129 Temperature: 1.200000 Total energy: -537.195634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.195634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195634 (E_RNA) where: Base-Base interactions energy: -344.109 where: short stacking energy: -152.312 Base-Backbone interact. energy: -1.377 local terms energy: -191.710015 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -35.474 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: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -430.012474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.012474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.012474 (E_RNA) where: Base-Base interactions energy: -272.002 where: short stacking energy: -121.360 Base-Backbone interact. energy: -1.291 local terms energy: -156.718847 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -391.374134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.374134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.374134 (E_RNA) where: Base-Base interactions energy: -227.244 where: short stacking energy: -131.638 Base-Backbone interact. energy: 0.651 local terms energy: -164.780751 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -47.902 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -208.300011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.300011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.300011 (E_RNA) where: Base-Base interactions energy: -81.712 where: short stacking energy: -69.526 Base-Backbone interact. energy: -1.096 local terms energy: -125.492502 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -42.362 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 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: -560.317 where: short stacking energy: -224.298 Base-Backbone interact. energy: -0.077 local terms energy: -251.534568 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -68.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -781.828087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.828087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.828087 (E_RNA) where: Base-Base interactions energy: -543.558 where: short stacking energy: -221.707 Base-Backbone interact. energy: 0.601 local terms energy: -238.871407 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -47.547 flat angles C4'-P-C4' energy: -50.009 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -61.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -772.300421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.300421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.300421 (E_RNA) where: Base-Base interactions energy: -535.075 where: short stacking energy: -223.112 Base-Backbone interact. energy: -1.623 local terms energy: -235.603105 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -63.006 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -720.123180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.123180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.123180 (E_RNA) where: Base-Base interactions energy: -483.521 where: short stacking energy: -218.810 Base-Backbone interact. energy: -2.073 local terms energy: -234.528586 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -60.446 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: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -561.471440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.471440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.471440 (E_RNA) where: Base-Base interactions energy: -377.466 where: short stacking energy: -190.098 Base-Backbone interact. energy: 0.597 local terms energy: -184.602252 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -592.204858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.204858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.204858 (E_RNA) where: Base-Base interactions energy: -400.481 where: short stacking energy: -178.398 Base-Backbone interact. energy: -0.999 local terms energy: -190.724908 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -35.573 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -522.270269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.270269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.270269 (E_RNA) where: Base-Base interactions energy: -355.425 where: short stacking energy: -155.308 Base-Backbone interact. energy: 1.259 local terms energy: -168.104689 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -32.115 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: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -435.974353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.974353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.974353 (E_RNA) where: Base-Base interactions energy: -278.898 where: short stacking energy: -129.147 Base-Backbone interact. energy: 1.922 local terms energy: -158.998476 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -19.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -423.928332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.928332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.928332 (E_RNA) where: Base-Base interactions energy: -273.169 where: short stacking energy: -121.050 Base-Backbone interact. energy: 1.721 local terms energy: -152.481015 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -20.280 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: 4 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -252.395916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.395916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.395916 (E_RNA) where: Base-Base interactions energy: -114.665 where: short stacking energy: -73.707 Base-Backbone interact. energy: -0.518 local terms energy: -137.212854 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: 5.169 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: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -814.770969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.770969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.770969 (E_RNA) where: Base-Base interactions energy: -568.194 where: short stacking energy: -231.435 Base-Backbone interact. energy: -0.454 local terms energy: -246.123646 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -42.194 tors. eta vs tors. theta energy: -64.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -794.246716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.246716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.246716 (E_RNA) where: Base-Base interactions energy: -549.424 where: short stacking energy: -235.513 Base-Backbone interact. energy: -0.439 local terms energy: -244.383327 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -70.891 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: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -772.659042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.659042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.659042 (E_RNA) where: Base-Base interactions energy: -550.404 where: short stacking energy: -220.228 Base-Backbone interact. energy: -1.030 local terms energy: -221.224922 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -42.063 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -63.087 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: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -720.697968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.697968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.697968 (E_RNA) where: Base-Base interactions energy: -498.591 where: short stacking energy: -199.381 Base-Backbone interact. energy: -1.711 local terms energy: -220.396367 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -44.093 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -60.242 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: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -563.433797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.433797 (E_RNA) where: Base-Base interactions energy: -356.828 where: short stacking energy: -165.063 Base-Backbone interact. energy: 0.854 local terms energy: -207.459131 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -558.302697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.302697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.302697 (E_RNA) where: Base-Base interactions energy: -361.702 where: short stacking energy: -166.776 Base-Backbone interact. energy: 1.099 local terms energy: -197.699349 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -45.101 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -27.120 tors. eta vs tors. theta energy: -41.404 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: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -560.114704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.114704 (E_RNA) where: Base-Base interactions energy: -353.512 where: short stacking energy: -160.818 Base-Backbone interact. energy: -2.107 local terms energy: -204.496448 where: bonds (distance) C4'-P energy: -43.663 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -44.878 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -437.713695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.713695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.713695 (E_RNA) where: Base-Base interactions energy: -253.642 where: short stacking energy: -130.004 Base-Backbone interact. energy: -1.084 local terms energy: -182.987454 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -38.688 tors. eta vs tors. theta energy: -20.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -419.829338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.829338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.829338 (E_RNA) where: Base-Base interactions energy: -272.715 where: short stacking energy: -120.023 Base-Backbone interact. energy: -1.259 local terms energy: -145.855244 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -34.921 flat angles C4'-P-C4' energy: -38.252 flat angles P-C4'-P energy: -29.936 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -266.070379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.070379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.070379 (E_RNA) where: Base-Base interactions energy: -131.637 where: short stacking energy: -91.247 Base-Backbone interact. energy: -0.887 local terms energy: -133.545900 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: 1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -797.399367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.399367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.399367 (E_RNA) where: Base-Base interactions energy: -557.723 where: short stacking energy: -222.489 Base-Backbone interact. energy: -0.905 local terms energy: -238.771128 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -59.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -780.619802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.619802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.619802 (E_RNA) where: Base-Base interactions energy: -546.667 where: short stacking energy: -216.851 Base-Backbone interact. energy: -0.363 local terms energy: -233.590208 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -41.493 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -66.872 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -737.642758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.642758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.642758 (E_RNA) where: Base-Base interactions energy: -506.224 where: short stacking energy: -201.225 Base-Backbone interact. energy: -1.640 local terms energy: -229.778736 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -53.520 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -64.887 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -745.881002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.881002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.881002 (E_RNA) where: Base-Base interactions energy: -533.448 where: short stacking energy: -218.606 Base-Backbone interact. energy: -0.155 local terms energy: -212.278506 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -58.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -596.054388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.054388 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -177.799 Base-Backbone interact. energy: 0.832 local terms energy: -197.828452 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -39.881 flat angles C4'-P-C4' energy: -36.398 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -559.842723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.842723 (E_RNA) where: Base-Base interactions energy: -361.822 where: short stacking energy: -178.449 Base-Backbone interact. energy: -0.108 local terms energy: -197.912538 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -41.520 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -40.478 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: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -497.868703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.868703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868703 (E_RNA) where: Base-Base interactions energy: -332.058 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.785 local terms energy: -165.025761 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -39.020 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -27.744 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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -402.068717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.068717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.068717 (E_RNA) where: Base-Base interactions energy: -248.724 where: short stacking energy: -124.175 Base-Backbone interact. energy: -0.478 local terms energy: -152.867375 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -22.264 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: 132 Temperature: 1.300000 Total energy: -367.792845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.792845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.792845 (E_RNA) where: Base-Base interactions energy: -213.221 where: short stacking energy: -106.962 Base-Backbone interact. energy: -0.548 local terms energy: -154.023948 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -14.688 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: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -265.205580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.205580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.205580 (E_RNA) where: Base-Base interactions energy: -137.441 where: short stacking energy: -75.571 Base-Backbone interact. energy: -1.083 local terms energy: -126.681683 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -2.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -819.061464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.061464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.061464 (E_RNA) where: Base-Base interactions energy: -573.477 where: short stacking energy: -231.890 Base-Backbone interact. energy: -3.538 local terms energy: -242.045940 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -64.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -790.700987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.700987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.700987 (E_RNA) where: Base-Base interactions energy: -551.669 where: short stacking energy: -225.431 Base-Backbone interact. energy: 0.210 local terms energy: -239.242004 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -48.077 flat angles C4'-P-C4' energy: -50.447 flat angles P-C4'-P energy: -30.948 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: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -739.208931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.208931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.208931 (E_RNA) where: Base-Base interactions energy: -518.244 where: short stacking energy: -205.693 Base-Backbone interact. energy: 0.561 local terms energy: -221.525049 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -55.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -743.116956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.116956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.116956 (E_RNA) where: Base-Base interactions energy: -513.675 where: short stacking energy: -219.291 Base-Backbone interact. energy: -1.478 local terms energy: -227.964215 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -45.439 flat angles P-C4'-P energy: -32.688 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -625.775172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.775172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.775172 (E_RNA) where: Base-Base interactions energy: -416.284 where: short stacking energy: -183.454 Base-Backbone interact. energy: -2.050 local terms energy: -207.441812 where: bonds (distance) C4'-P energy: -39.835 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -576.969645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.969645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.969645 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -172.645 Base-Backbone interact. energy: 2.313 local terms energy: -189.861547 where: bonds (distance) C4'-P energy: -34.760 bonds (distance) P-C4' energy: -47.270 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -531.873248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.873248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.873248 (E_RNA) where: Base-Base interactions energy: -359.594 where: short stacking energy: -153.798 Base-Backbone interact. energy: -1.078 local terms energy: -171.200699 where: bonds (distance) C4'-P energy: -36.229 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -39.260 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -25.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -416.289799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.289799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.289799 (E_RNA) where: Base-Base interactions energy: -255.590 where: short stacking energy: -114.727 Base-Backbone interact. energy: -0.013 local terms energy: -160.686837 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -396.329042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.329042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.329042 (E_RNA) where: Base-Base interactions energy: -235.932 where: short stacking energy: -117.776 Base-Backbone interact. energy: -2.147 local terms energy: -158.249699 where: bonds (distance) C4'-P energy: -46.472 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -219.166579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.166579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.166579 (E_RNA) where: Base-Base interactions energy: -115.427 where: short stacking energy: -86.042 Base-Backbone interact. energy: 1.973 local terms energy: -105.713112 where: bonds (distance) C4'-P energy: -31.248 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: 7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -807.830319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.830319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.830319 (E_RNA) where: Base-Base interactions energy: -559.352 where: short stacking energy: -235.086 Base-Backbone interact. energy: -2.221 local terms energy: -246.257442 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -66.205 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -788.326451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.326451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.326451 (E_RNA) where: Base-Base interactions energy: -550.991 where: short stacking energy: -224.060 Base-Backbone interact. energy: 0.087 local terms energy: -237.421922 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -65.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -740.683296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.683296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.683296 (E_RNA) where: Base-Base interactions energy: -508.667 where: short stacking energy: -216.312 Base-Backbone interact. energy: 0.255 local terms energy: -232.270913 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -60.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -740.249010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.249010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.249010 (E_RNA) where: Base-Base interactions energy: -536.714 where: short stacking energy: -191.240 Base-Backbone interact. energy: 0.444 local terms energy: -203.979414 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -53.544 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -647.727052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.727052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.727052 (E_RNA) where: Base-Base interactions energy: -438.402 where: short stacking energy: -188.023 Base-Backbone interact. energy: -1.405 local terms energy: -207.920710 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -556.292882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.292882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.292882 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -162.468 Base-Backbone interact. energy: -1.912 local terms energy: -192.128090 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -546.680418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.680418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.680418 (E_RNA) where: Base-Base interactions energy: -342.972 where: short stacking energy: -167.490 Base-Backbone interact. energy: -0.628 local terms energy: -203.080630 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -397.973661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.973661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.973661 (E_RNA) where: Base-Base interactions energy: -237.025 where: short stacking energy: -127.277 Base-Backbone interact. energy: -0.457 local terms energy: -160.491833 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -21.270 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -437.369115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.369115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.369115 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -138.051 Base-Backbone interact. energy: 0.711 local terms energy: -167.887254 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -220.918597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.918597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.918597 (E_RNA) where: Base-Base interactions energy: -101.105 where: short stacking energy: -65.607 Base-Backbone interact. energy: -1.423 local terms energy: -118.390405 where: bonds (distance) C4'-P energy: -38.063 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: 9.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -811.788648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.788648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.788648 (E_RNA) where: Base-Base interactions energy: -580.056 where: short stacking energy: -234.807 Base-Backbone interact. energy: -1.102 local terms energy: -230.630379 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -60.110 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: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -781.108275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.108275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.108275 (E_RNA) where: Base-Base interactions energy: -539.344 where: short stacking energy: -236.169 Base-Backbone interact. energy: -0.428 local terms energy: -241.336100 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -64.855 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: 135 Temperature: 1.000000 Total energy: -745.738637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.738637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.738637 (E_RNA) where: Base-Base interactions energy: -504.987 where: short stacking energy: -210.337 Base-Backbone interact. energy: -1.027 local terms energy: -239.724671 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -37.766 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -730.501186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.501186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.501186 (E_RNA) where: Base-Base interactions energy: -506.545 where: short stacking energy: -199.977 Base-Backbone interact. energy: 0.754 local terms energy: -224.710367 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -37.743 tors. eta vs tors. theta energy: -58.186 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: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -631.340657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.340657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.340657 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -176.447 Base-Backbone interact. energy: -2.180 local terms energy: -201.273344 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.512 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: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -575.753419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.753419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.753419 (E_RNA) where: Base-Base interactions energy: -385.415 where: short stacking energy: -173.432 Base-Backbone interact. energy: -0.318 local terms energy: -190.020465 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -507.308727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.308727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.308727 (E_RNA) where: Base-Base interactions energy: -350.847 where: short stacking energy: -162.348 Base-Backbone interact. energy: 0.570 local terms energy: -157.031583 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -29.191 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: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -433.507225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.507225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.507225 (E_RNA) where: Base-Base interactions energy: -271.123 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.303 local terms energy: -162.081246 where: bonds (distance) C4'-P energy: -32.878 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -27.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -362.165050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.165050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.165050 (E_RNA) where: Base-Base interactions energy: -227.130 where: short stacking energy: -99.813 Base-Backbone interact. energy: -1.074 local terms energy: -133.961140 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -37.578 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -211.949225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.949225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.949225 (E_RNA) where: Base-Base interactions energy: -83.072 where: short stacking energy: -60.495 Base-Backbone interact. energy: 0.024 local terms energy: -128.901362 where: bonds (distance) C4'-P energy: -34.844 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: 5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -843.305749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.305749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.305749 (E_RNA) where: Base-Base interactions energy: -595.420 where: short stacking energy: -235.183 Base-Backbone interact. energy: 0.485 local terms energy: -248.370692 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -52.931 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -31.437 tors. eta vs tors. theta energy: -67.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -768.263212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.263212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.263212 (E_RNA) where: Base-Base interactions energy: -533.206 where: short stacking energy: -216.473 Base-Backbone interact. energy: -0.710 local terms energy: -234.347038 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -38.484 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: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -754.252430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.252430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.252430 (E_RNA) where: Base-Base interactions energy: -528.983 where: short stacking energy: -208.874 Base-Backbone interact. energy: -1.194 local terms energy: -224.075787 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -56.129 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: 4, replica: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -745.319035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.319035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.319035 (E_RNA) where: Base-Base interactions energy: -504.321 where: short stacking energy: -203.200 Base-Backbone interact. energy: -2.033 local terms energy: -238.965165 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -67.190 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: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -627.152742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.152742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.152742 (E_RNA) where: Base-Base interactions energy: -436.121 where: short stacking energy: -175.312 Base-Backbone interact. energy: 0.746 local terms energy: -191.777874 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -48.676 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: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -571.500891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.500891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.500891 (E_RNA) where: Base-Base interactions energy: -372.703 where: short stacking energy: -166.592 Base-Backbone interact. energy: -0.774 local terms energy: -198.023940 where: bonds (distance) C4'-P energy: -44.492 bonds (distance) P-C4' energy: -39.659 flat angles C4'-P-C4' energy: -44.675 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -536.240206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.240206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.240206 (E_RNA) where: Base-Base interactions energy: -343.064 where: short stacking energy: -162.990 Base-Backbone interact. energy: -2.250 local terms energy: -190.926344 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -426.380050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.380050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.380050 (E_RNA) where: Base-Base interactions energy: -242.476 where: short stacking energy: -116.412 Base-Backbone interact. energy: -2.450 local terms energy: -181.454797 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -49.496 flat angles C4'-P-C4' energy: -39.593 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -29.585 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: 136 Temperature: 1.300000 Total energy: -309.470325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.470325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.470325 (E_RNA) where: Base-Base interactions energy: -165.183 where: short stacking energy: -99.560 Base-Backbone interact. energy: -1.077 local terms energy: -143.210143 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -35.476 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -212.499144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.499144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.499144 (E_RNA) where: Base-Base interactions energy: -68.876 where: short stacking energy: -59.230 Base-Backbone interact. energy: 1.641 local terms energy: -145.263643 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -812.436450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.436450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.436450 (E_RNA) where: Base-Base interactions energy: -567.542 where: short stacking energy: -226.907 Base-Backbone interact. energy: -1.126 local terms energy: -243.767679 where: bonds (distance) C4'-P energy: -50.957 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -68.411 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: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -781.376763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.376763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.376763 (E_RNA) where: Base-Base interactions energy: -541.808 where: short stacking energy: -232.088 Base-Backbone interact. energy: 0.684 local terms energy: -240.252373 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -760.465746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.465746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.465746 (E_RNA) where: Base-Base interactions energy: -517.725 where: short stacking energy: -220.726 Base-Backbone interact. energy: -1.427 local terms energy: -241.313362 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -66.183 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -712.987024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.987024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.987024 (E_RNA) where: Base-Base interactions energy: -509.570 where: short stacking energy: -203.391 Base-Backbone interact. energy: -0.111 local terms energy: -203.306508 where: bonds (distance) C4'-P energy: -42.814 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -47.491 flat angles P-C4'-P energy: -19.811 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -622.219221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.219221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.219221 (E_RNA) where: Base-Base interactions energy: -397.243 where: short stacking energy: -169.333 Base-Backbone interact. energy: -1.041 local terms energy: -223.935646 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -48.962 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -604.417023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.417023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.417023 (E_RNA) where: Base-Base interactions energy: -406.372 where: short stacking energy: -186.557 Base-Backbone interact. energy: 0.348 local terms energy: -198.393150 where: bonds (distance) C4'-P energy: -35.480 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -47.850 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: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -591.406060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.406060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.406060 (E_RNA) where: Base-Base interactions energy: -401.669 where: short stacking energy: -180.106 Base-Backbone interact. energy: -2.506 local terms energy: -187.231371 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -39.758 flat angles C4'-P-C4' energy: -48.260 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -37.744 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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -470.398076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.398076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.398076 (E_RNA) where: Base-Base interactions energy: -300.033 where: short stacking energy: -140.261 Base-Backbone interact. energy: 2.438 local terms energy: -172.802997 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -320.393523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.393523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.393523 (E_RNA) where: Base-Base interactions energy: -168.737 where: short stacking energy: -106.667 Base-Backbone interact. energy: 0.608 local terms energy: -152.264152 where: bonds (distance) C4'-P energy: -36.472 bonds (distance) P-C4' energy: -36.450 flat angles C4'-P-C4' energy: -37.925 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -222.785400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.785400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.785400 (E_RNA) where: Base-Base interactions energy: -94.244 where: short stacking energy: -77.517 Base-Backbone interact. energy: 0.694 local terms energy: -129.235244 where: bonds (distance) C4'-P energy: -36.166 bonds (distance) P-C4' energy: -37.830 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -818.634287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.634287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.634287 (E_RNA) where: Base-Base interactions energy: -570.678 where: short stacking energy: -239.489 Base-Backbone interact. energy: -0.233 local terms energy: -247.722922 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -67.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -766.822799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.822799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.822799 (E_RNA) where: Base-Base interactions energy: -532.168 where: short stacking energy: -228.443 Base-Backbone interact. energy: -1.008 local terms energy: -233.646825 where: bonds (distance) C4'-P energy: -42.903 bonds (distance) P-C4' energy: -50.959 flat angles C4'-P-C4' energy: -49.281 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -60.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -761.303589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.303589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.303589 (E_RNA) where: Base-Base interactions energy: -526.882 where: short stacking energy: -206.666 Base-Backbone interact. energy: -1.452 local terms energy: -232.969828 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -65.065 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: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -724.492857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.492857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.492857 (E_RNA) where: Base-Base interactions energy: -506.163 where: short stacking energy: -203.393 Base-Backbone interact. energy: -0.687 local terms energy: -217.643356 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -55.575 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: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -650.777880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.777880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.777880 (E_RNA) where: Base-Base interactions energy: -420.700 where: short stacking energy: -177.915 Base-Backbone interact. energy: -1.218 local terms energy: -228.860078 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -48.676 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -50.069 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: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -600.895347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.895347 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -171.932 Base-Backbone interact. energy: 0.509 local terms energy: -201.956372 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -48.217 flat angles P-C4'-P energy: -21.802 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: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -586.960610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.960610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.960610 (E_RNA) where: Base-Base interactions energy: -389.320 where: short stacking energy: -172.867 Base-Backbone interact. energy: -0.895 local terms energy: -196.745679 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -35.180 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -47.275 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: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -457.548835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.548835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.548835 (E_RNA) where: Base-Base interactions energy: -275.210 where: short stacking energy: -122.939 Base-Backbone interact. energy: -0.888 local terms energy: -181.450430 where: bonds (distance) C4'-P energy: -49.260 bonds (distance) P-C4' energy: -33.122 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -314.101020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.101020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.101020 (E_RNA) where: Base-Base interactions energy: -174.540 where: short stacking energy: -99.416 Base-Backbone interact. energy: 0.360 local terms energy: -139.920832 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -10.121 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: 4 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -224.635780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.635780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.635780 (E_RNA) where: Base-Base interactions energy: -99.066 where: short stacking energy: -67.309 Base-Backbone interact. energy: -0.418 local terms energy: -125.150833 where: bonds (distance) C4'-P energy: -38.115 bonds (distance) P-C4' energy: -47.618 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: 10.076 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: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -826.426430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.426430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.426430 (E_RNA) where: Base-Base interactions energy: -578.684 where: short stacking energy: -230.055 Base-Backbone interact. energy: -1.946 local terms energy: -245.796612 where: bonds (distance) C4'-P energy: -53.237 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -68.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -762.254447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.254447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.254447 (E_RNA) where: Base-Base interactions energy: -532.200 where: short stacking energy: -220.610 Base-Backbone interact. energy: -0.775 local terms energy: -229.279538 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -41.331 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -39.934 tors. eta vs tors. theta energy: -62.604 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: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -755.465262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.465262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.465262 (E_RNA) where: Base-Base interactions energy: -515.687 where: short stacking energy: -210.279 Base-Backbone interact. energy: 0.590 local terms energy: -240.368398 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -55.384 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -27.717 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -723.650704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.650704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.650704 (E_RNA) where: Base-Base interactions energy: -500.380 where: short stacking energy: -191.088 Base-Backbone interact. energy: -1.479 local terms energy: -221.792024 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -45.066 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -625.379057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.379057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.379057 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -185.578 Base-Backbone interact. energy: -1.021 local terms energy: -200.024171 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -42.572 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -610.532480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.532480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.532480 (E_RNA) where: Base-Base interactions energy: -416.570 where: short stacking energy: -188.578 Base-Backbone interact. energy: -0.369 local terms energy: -193.593946 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -39.752 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -580.729255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.729255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.729255 (E_RNA) where: Base-Base interactions energy: -393.940 where: short stacking energy: -179.425 Base-Backbone interact. energy: -1.922 local terms energy: -184.866586 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -402.636152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.636152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.636152 (E_RNA) where: Base-Base interactions energy: -246.551 where: short stacking energy: -124.216 Base-Backbone interact. energy: -0.992 local terms energy: -155.092511 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -18.471 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: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -323.583212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.583212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.583212 (E_RNA) where: Base-Base interactions energy: -170.246 where: short stacking energy: -87.017 Base-Backbone interact. energy: -1.044 local terms energy: -152.292857 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -2.644 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: 4 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -226.254323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.254323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.254323 (E_RNA) where: Base-Base interactions energy: -76.572 where: short stacking energy: -76.405 Base-Backbone interact. energy: 1.267 local terms energy: -150.949907 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -37.666 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -9.912 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: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -827.187563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.187563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.187563 (E_RNA) where: Base-Base interactions energy: -582.060 where: short stacking energy: -227.549 Base-Backbone interact. energy: -0.953 local terms energy: -244.175113 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -53.003 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -752.677776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.677776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.677776 (E_RNA) where: Base-Base interactions energy: -528.081 where: short stacking energy: -215.383 Base-Backbone interact. energy: -0.930 local terms energy: -223.667244 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -60.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -728.811061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.811061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.811061 (E_RNA) where: Base-Base interactions energy: -509.851 where: short stacking energy: -202.420 Base-Backbone interact. energy: -0.703 local terms energy: -218.257733 where: bonds (distance) C4'-P energy: -43.043 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -43.033 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -718.181850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.181850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.181850 (E_RNA) where: Base-Base interactions energy: -496.692 where: short stacking energy: -201.102 Base-Backbone interact. energy: -1.772 local terms energy: -219.717537 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -50.011 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -638.521032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.521032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.521032 (E_RNA) where: Base-Base interactions energy: -436.041 where: short stacking energy: -186.770 Base-Backbone interact. energy: -0.202 local terms energy: -202.277936 where: bonds (distance) C4'-P energy: -41.602 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -47.811 flat angles P-C4'-P energy: -27.111 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: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -603.172580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.172580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.172580 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.824 local terms energy: -193.657534 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -48.345 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -535.551390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.551390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.551390 (E_RNA) where: Base-Base interactions energy: -353.872 where: short stacking energy: -155.497 Base-Backbone interact. energy: -1.980 local terms energy: -179.699404 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -41.777 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -34.770 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: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -401.389755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.389755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.389755 (E_RNA) where: Base-Base interactions energy: -229.652 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.673 local terms energy: -171.064569 where: bonds (distance) C4'-P energy: -38.054 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -17.411 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: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -307.790614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.790614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.790614 (E_RNA) where: Base-Base interactions energy: -165.824 where: short stacking energy: -102.635 Base-Backbone interact. energy: -1.137 local terms energy: -140.829956 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -26.139 tors. eta vs tors. theta energy: -1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -209.603331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.603331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.603331 (E_RNA) where: Base-Base interactions energy: -79.601 where: short stacking energy: -58.915 Base-Backbone interact. energy: -1.256 local terms energy: -128.746233 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -823.770606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.770606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.770606 (E_RNA) where: Base-Base interactions energy: -582.778 where: short stacking energy: -227.450 Base-Backbone interact. energy: 1.038 local terms energy: -242.031195 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -65.663 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -777.575186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.575186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.575186 (E_RNA) where: Base-Base interactions energy: -544.217 where: short stacking energy: -234.013 Base-Backbone interact. energy: -0.282 local terms energy: -233.075605 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -65.371 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -745.989097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.989097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.989097 (E_RNA) where: Base-Base interactions energy: -532.118 where: short stacking energy: -214.098 Base-Backbone interact. energy: -1.913 local terms energy: -211.958049 where: bonds (distance) C4'-P energy: -48.782 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -50.597 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: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -724.924541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.924541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.924541 (E_RNA) where: Base-Base interactions energy: -514.099 where: short stacking energy: -215.885 Base-Backbone interact. energy: -0.281 local terms energy: -210.544577 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -55.153 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -619.775267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.775267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.775267 (E_RNA) where: Base-Base interactions energy: -408.524 where: short stacking energy: -191.486 Base-Backbone interact. energy: -1.410 local terms energy: -209.840394 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -28.374 tors. eta vs tors. theta energy: -54.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -590.837605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.837605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.837605 (E_RNA) where: Base-Base interactions energy: -406.080 where: short stacking energy: -163.734 Base-Backbone interact. energy: -1.556 local terms energy: -183.202219 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -35.974 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: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -573.732083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.732083 (E_RNA) where: Base-Base interactions energy: -362.569 where: short stacking energy: -151.253 Base-Backbone interact. energy: 0.681 local terms energy: -211.844130 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -43.886 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -41.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -457.331753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.331753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.331753 (E_RNA) where: Base-Base interactions energy: -293.719 where: short stacking energy: -121.652 Base-Backbone interact. energy: -0.734 local terms energy: -162.878392 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -37.966 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -298.569044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.569044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.569044 (E_RNA) where: Base-Base interactions energy: -137.474 where: short stacking energy: -84.059 Base-Backbone interact. energy: 0.290 local terms energy: -161.384984 where: bonds (distance) C4'-P energy: -47.817 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -10.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -216.238316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.238316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.238316 (E_RNA) where: Base-Base interactions energy: -65.399 where: short stacking energy: -57.448 Base-Backbone interact. energy: -0.328 local terms energy: -150.512163 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -822.241094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.241094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.241094 (E_RNA) where: Base-Base interactions energy: -579.582 where: short stacking energy: -238.514 Base-Backbone interact. energy: -3.244 local terms energy: -239.415540 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -67.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -765.734916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.734916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.734916 (E_RNA) where: Base-Base interactions energy: -531.158 where: short stacking energy: -217.730 Base-Backbone interact. energy: -0.722 local terms energy: -233.854625 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -50.676 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -65.553 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: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -747.295276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.295276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.295276 (E_RNA) where: Base-Base interactions energy: -520.674 where: short stacking energy: -220.198 Base-Backbone interact. energy: 0.453 local terms energy: -227.075132 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -62.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -744.135794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.135794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.135794 (E_RNA) where: Base-Base interactions energy: -519.057 where: short stacking energy: -225.877 Base-Backbone interact. energy: -1.295 local terms energy: -223.784327 where: bonds (distance) C4'-P energy: -36.387 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -59.610 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: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -615.897800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.897800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.897800 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -162.360 Base-Backbone interact. energy: -1.564 local terms energy: -190.810665 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -40.693 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -606.720323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.720323 (E_RNA) where: Base-Base interactions energy: -424.476 where: short stacking energy: -171.130 Base-Backbone interact. energy: -1.913 local terms energy: -180.331280 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -37.035 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -45.493 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: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -569.555393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.555393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.555393 (E_RNA) where: Base-Base interactions energy: -366.327 where: short stacking energy: -147.275 Base-Backbone interact. energy: 1.723 local terms energy: -204.951714 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -46.056 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -38.335 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -441.804569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.804569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.804569 (E_RNA) where: Base-Base interactions energy: -265.695 where: short stacking energy: -132.356 Base-Backbone interact. energy: -1.689 local terms energy: -174.420116 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -12.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -320.271432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.271432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.271432 (E_RNA) where: Base-Base interactions energy: -167.933 where: short stacking energy: -96.597 Base-Backbone interact. energy: 0.600 local terms energy: -152.937801 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -13.282 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: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -200.620513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.620513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.620513 (E_RNA) where: Base-Base interactions energy: -59.221 where: short stacking energy: -47.231 Base-Backbone interact. energy: -1.684 local terms energy: -139.715488 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -30.735 tors. eta vs tors. theta energy: 15.605 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: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -818.178675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.178675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.178675 (E_RNA) where: Base-Base interactions energy: -552.446 where: short stacking energy: -237.762 Base-Backbone interact. energy: -1.555 local terms energy: -264.177930 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -53.469 flat angles C4'-P-C4' energy: -52.980 flat angles P-C4'-P energy: -44.174 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -746.516345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.516345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.516345 (E_RNA) where: Base-Base interactions energy: -519.537 where: short stacking energy: -209.595 Base-Backbone interact. energy: -0.587 local terms energy: -226.391808 where: bonds (distance) C4'-P energy: -40.922 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -52.364 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -67.130 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: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -741.461792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.461792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.461792 (E_RNA) where: Base-Base interactions energy: -510.096 where: short stacking energy: -220.679 Base-Backbone interact. energy: -0.487 local terms energy: -230.878830 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -47.278 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -27.898 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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -707.463213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.463213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.463213 (E_RNA) where: Base-Base interactions energy: -499.211 where: short stacking energy: -203.324 Base-Backbone interact. energy: -1.238 local terms energy: -207.014358 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -39.036 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -619.198903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.198903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.198903 (E_RNA) where: Base-Base interactions energy: -435.059 where: short stacking energy: -185.005 Base-Backbone interact. energy: -0.533 local terms energy: -183.607452 where: bonds (distance) C4'-P energy: -44.591 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -46.953 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: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -570.674484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.674484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.674484 (E_RNA) where: Base-Base interactions energy: -366.292 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.340 local terms energy: -204.042542 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -587.140011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.140011 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -190.050 Base-Backbone interact. energy: 0.790 local terms energy: -188.970668 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -42.092 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -429.706839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.706839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.706839 (E_RNA) where: Base-Base interactions energy: -258.042 where: short stacking energy: -115.529 Base-Backbone interact. energy: 0.248 local terms energy: -171.913431 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -311.372317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.372317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.372317 (E_RNA) where: Base-Base interactions energy: -162.265 where: short stacking energy: -78.684 Base-Backbone interact. energy: -0.499 local terms energy: -148.608856 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: 0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -213.434277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.434277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.434277 (E_RNA) where: Base-Base interactions energy: -82.221 where: short stacking energy: -74.613 Base-Backbone interact. energy: -0.669 local terms energy: -130.543967 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: 2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -807.010444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.010444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.010444 (E_RNA) where: Base-Base interactions energy: -556.322 where: short stacking energy: -227.748 Base-Backbone interact. energy: -1.633 local terms energy: -249.055326 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -51.830 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -67.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -771.783019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.783019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.783019 (E_RNA) where: Base-Base interactions energy: -540.659 where: short stacking energy: -230.636 Base-Backbone interact. energy: -0.327 local terms energy: -230.796534 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -66.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -750.537242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.537242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.537242 (E_RNA) where: Base-Base interactions energy: -505.770 where: short stacking energy: -222.470 Base-Backbone interact. energy: -0.363 local terms energy: -244.403817 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -52.549 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -69.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -732.937362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.937362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.937362 (E_RNA) where: Base-Base interactions energy: -501.799 where: short stacking energy: -220.028 Base-Backbone interact. energy: 0.335 local terms energy: -231.472617 where: bonds (distance) C4'-P energy: -40.987 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -40.220 tors. eta vs tors. theta energy: -56.557 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: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -574.547372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.547372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.547372 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -159.947 Base-Backbone interact. energy: -1.120 local terms energy: -201.752754 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -592.328702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.328702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.328702 (E_RNA) where: Base-Base interactions energy: -416.787 where: short stacking energy: -180.965 Base-Backbone interact. energy: -1.726 local terms energy: -173.815884 where: bonds (distance) C4'-P energy: -32.054 bonds (distance) P-C4' energy: -37.027 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -38.255 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -589.797215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.797215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.797215 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -170.344 Base-Backbone interact. energy: -1.457 local terms energy: -194.885317 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -41.839 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -46.217 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: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -395.270676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.270676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.270676 (E_RNA) where: Base-Base interactions energy: -247.802 where: short stacking energy: -117.599 Base-Backbone interact. energy: -0.342 local terms energy: -147.127023 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -295.369158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.369158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.369158 (E_RNA) where: Base-Base interactions energy: -145.120 where: short stacking energy: -92.291 Base-Backbone interact. energy: 2.451 local terms energy: -152.700498 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -197.624768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.624768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.624768 (E_RNA) where: Base-Base interactions energy: -70.899 where: short stacking energy: -67.022 Base-Backbone interact. energy: -1.189 local terms energy: -125.537130 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -19.751 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: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -797.644866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.644866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.644866 (E_RNA) where: Base-Base interactions energy: -560.553 where: short stacking energy: -223.334 Base-Backbone interact. energy: -0.725 local terms energy: -236.366932 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -39.041 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -62.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -769.190228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.190228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.190228 (E_RNA) where: Base-Base interactions energy: -534.107 where: short stacking energy: -227.484 Base-Backbone interact. energy: -1.468 local terms energy: -233.615713 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -66.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -758.944949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.944949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.944949 (E_RNA) where: Base-Base interactions energy: -525.159 where: short stacking energy: -223.222 Base-Backbone interact. energy: 1.204 local terms energy: -234.990568 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -66.381 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -710.028739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.028739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.028739 (E_RNA) where: Base-Base interactions energy: -494.236 where: short stacking energy: -218.827 Base-Backbone interact. energy: -1.315 local terms energy: -214.477901 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -61.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -574.586941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.586941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.586941 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -168.436 Base-Backbone interact. energy: -0.111 local terms energy: -193.224973 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -48.453 flat angles C4'-P-C4' energy: -40.646 flat angles P-C4'-P energy: -27.669 tors. eta vs tors. theta energy: -38.532 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: 145 Temperature: 1.150000 Total energy: -608.680583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.680583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.680583 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -171.691 Base-Backbone interact. energy: -1.676 local terms energy: -223.084086 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -51.926 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -541.797969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.797969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.797969 (E_RNA) where: Base-Base interactions energy: -345.329 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.803 local terms energy: -195.665312 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -386.507915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.507915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.507915 (E_RNA) where: Base-Base interactions energy: -223.257 where: short stacking energy: -118.560 Base-Backbone interact. energy: 0.590 local terms energy: -163.840550 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -16.865 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: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -317.938503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.938503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.938503 (E_RNA) where: Base-Base interactions energy: -173.571 where: short stacking energy: -72.458 Base-Backbone interact. energy: -0.072 local terms energy: -144.294698 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: 8.467 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -200.599069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.599069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.599069 (E_RNA) where: Base-Base interactions energy: -77.163 where: short stacking energy: -72.592 Base-Backbone interact. energy: -0.433 local terms energy: -123.002656 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -39.367 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: 4.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -801.828002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.828002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.828002 (E_RNA) where: Base-Base interactions energy: -561.401 where: short stacking energy: -230.103 Base-Backbone interact. energy: -0.355 local terms energy: -240.071898 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -66.930 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: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -764.322133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.322133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.322133 (E_RNA) where: Base-Base interactions energy: -528.736 where: short stacking energy: -235.373 Base-Backbone interact. energy: -1.214 local terms energy: -234.371679 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -29.652 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: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -760.693791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.693791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.693791 (E_RNA) where: Base-Base interactions energy: -529.436 where: short stacking energy: -224.088 Base-Backbone interact. energy: 0.504 local terms energy: -231.761308 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -713.434813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.434813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.434813 (E_RNA) where: Base-Base interactions energy: -509.583 where: short stacking energy: -198.223 Base-Backbone interact. energy: -0.345 local terms energy: -203.507597 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -48.847 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -632.141049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.141049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.141049 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -200.061 Base-Backbone interact. energy: -0.744 local terms energy: -201.902297 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -559.562910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.562910 (E_RNA) where: Base-Base interactions energy: -377.116 where: short stacking energy: -153.044 Base-Backbone interact. energy: -1.044 local terms energy: -181.403507 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -25.732 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -543.794627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.794627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.794627 (E_RNA) where: Base-Base interactions energy: -369.947 where: short stacking energy: -152.145 Base-Backbone interact. energy: 1.447 local terms energy: -175.294322 where: bonds (distance) C4'-P energy: -33.343 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -404.325191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.325191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.325191 (E_RNA) where: Base-Base interactions energy: -240.276 where: short stacking energy: -121.274 Base-Backbone interact. energy: 0.531 local terms energy: -164.580396 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -12.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -323.124125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.124125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.124125 (E_RNA) where: Base-Base interactions energy: -174.316 where: short stacking energy: -105.268 Base-Backbone interact. energy: 1.312 local terms energy: -150.119693 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -36.994 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -12.289 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: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -191.564801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.564801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.564801 (E_RNA) where: Base-Base interactions energy: -71.710 where: short stacking energy: -65.614 Base-Backbone interact. energy: -0.407 local terms energy: -119.447681 where: bonds (distance) C4'-P energy: -31.325 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -806.383661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.383661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.383661 (E_RNA) where: Base-Base interactions energy: -565.982 where: short stacking energy: -239.651 Base-Backbone interact. energy: -1.579 local terms energy: -238.823131 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -54.813 flat angles P-C4'-P energy: -34.415 tors. eta vs tors. theta energy: -63.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -770.858409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.858409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.858409 (E_RNA) where: Base-Base interactions energy: -526.531 where: short stacking energy: -219.072 Base-Backbone interact. energy: -1.159 local terms energy: -243.168981 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -47.431 flat angles C4'-P-C4' energy: -53.222 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -62.257 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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -746.754354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.754354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.754354 (E_RNA) where: Base-Base interactions energy: -513.820 where: short stacking energy: -207.750 Base-Backbone interact. energy: 0.081 local terms energy: -233.015240 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -62.373 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: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -730.551519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.551519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.551519 (E_RNA) where: Base-Base interactions energy: -503.727 where: short stacking energy: -219.439 Base-Backbone interact. energy: -0.450 local terms energy: -226.374627 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -29.497 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: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -616.954593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.954593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.954593 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -185.233 Base-Backbone interact. energy: -0.425 local terms energy: -196.922738 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -47.701 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: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -553.186178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.186178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186178 (E_RNA) where: Base-Base interactions energy: -363.178 where: short stacking energy: -164.458 Base-Backbone interact. energy: 3.152 local terms energy: -193.160919 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -32.057 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -518.396639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.396639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.396639 (E_RNA) where: Base-Base interactions energy: -333.051 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.567 local terms energy: -184.779004 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -32.859 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -437.127352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.127352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.127352 (E_RNA) where: Base-Base interactions energy: -264.279 where: short stacking energy: -113.777 Base-Backbone interact. energy: -0.152 local terms energy: -172.696168 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -319.798114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.798114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.798114 (E_RNA) where: Base-Base interactions energy: -180.160 where: short stacking energy: -102.235 Base-Backbone interact. energy: -1.089 local terms energy: -138.549031 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -39.848 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -22.220 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: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -211.246256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.246256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.246256 (E_RNA) where: Base-Base interactions energy: -89.611 where: short stacking energy: -68.000 Base-Backbone interact. energy: -1.458 local terms energy: -120.177899 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: 3.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -814.474806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.474806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.474806 (E_RNA) where: Base-Base interactions energy: -565.918 where: short stacking energy: -229.202 Base-Backbone interact. energy: -1.173 local terms energy: -247.383091 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -36.333 tors. eta vs tors. theta energy: -60.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -771.011253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.011253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.011253 (E_RNA) where: Base-Base interactions energy: -535.625 where: short stacking energy: -213.355 Base-Backbone interact. energy: -1.178 local terms energy: -234.208250 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -44.814 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -69.569 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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -764.576040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.576040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.576040 (E_RNA) where: Base-Base interactions energy: -528.940 where: short stacking energy: -217.723 Base-Backbone interact. energy: -0.453 local terms energy: -235.182414 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -39.663 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -63.431 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -700.514414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.514414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.514414 (E_RNA) where: Base-Base interactions energy: -475.856 where: short stacking energy: -198.093 Base-Backbone interact. energy: -0.821 local terms energy: -223.837689 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -60.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -633.215357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.215357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.215357 (E_RNA) where: Base-Base interactions energy: -421.810 where: short stacking energy: -187.825 Base-Backbone interact. energy: 1.162 local terms energy: -212.567045 where: bonds (distance) C4'-P energy: -39.345 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -47.939 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: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -549.367773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.367773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.367773 (E_RNA) where: Base-Base interactions energy: -356.636 where: short stacking energy: -152.110 Base-Backbone interact. energy: -0.473 local terms energy: -192.258891 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -38.617 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -498.728532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.728532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.728532 (E_RNA) where: Base-Base interactions energy: -305.975 where: short stacking energy: -150.898 Base-Backbone interact. energy: -1.400 local terms energy: -191.353043 where: bonds (distance) C4'-P energy: -42.869 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -36.148 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: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -500.482577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.482577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.482577 (E_RNA) where: Base-Base interactions energy: -343.600 where: short stacking energy: -151.605 Base-Backbone interact. energy: 0.130 local terms energy: -157.012547 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -23.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -239.173470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.173470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.173470 (E_RNA) where: Base-Base interactions energy: -88.545 where: short stacking energy: -66.089 Base-Backbone interact. energy: -0.965 local terms energy: -149.664167 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -42.135 flat angles P-C4'-P energy: -15.995 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: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -289.887901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.887901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.887901 (E_RNA) where: Base-Base interactions energy: -153.449 where: short stacking energy: -91.700 Base-Backbone interact. energy: 0.141 local terms energy: -136.580173 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -36.302 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -801.014824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.014824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.014824 (E_RNA) where: Base-Base interactions energy: -548.052 where: short stacking energy: -219.811 Base-Backbone interact. energy: -1.065 local terms energy: -251.898051 where: bonds (distance) C4'-P energy: -49.792 bonds (distance) P-C4' energy: -50.141 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -64.989 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -770.899958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.899958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.899958 (E_RNA) where: Base-Base interactions energy: -530.734 where: short stacking energy: -211.570 Base-Backbone interact. energy: -0.302 local terms energy: -239.863901 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -45.136 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -67.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -733.061823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.061823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.061823 (E_RNA) where: Base-Base interactions energy: -505.055 where: short stacking energy: -209.261 Base-Backbone interact. energy: -0.192 local terms energy: -227.815528 where: bonds (distance) C4'-P energy: -44.554 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -50.852 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -57.810 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: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -745.155615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.155615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.155615 (E_RNA) where: Base-Base interactions energy: -514.161 where: short stacking energy: -218.731 Base-Backbone interact. energy: 0.781 local terms energy: -231.775159 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -67.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -617.792167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.792167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.792167 (E_RNA) where: Base-Base interactions energy: -414.064 where: short stacking energy: -178.232 Base-Backbone interact. energy: 0.142 local terms energy: -203.869529 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -38.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -591.491768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.491768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.491768 (E_RNA) where: Base-Base interactions energy: -395.559 where: short stacking energy: -175.024 Base-Backbone interact. energy: 4.026 local terms energy: -199.959035 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -37.303 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: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -481.632653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.632653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.632653 (E_RNA) where: Base-Base interactions energy: -299.782 where: short stacking energy: -134.663 Base-Backbone interact. energy: 1.452 local terms energy: -183.302319 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -26.222 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: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -513.094161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.094161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.094161 (E_RNA) where: Base-Base interactions energy: -318.250 where: short stacking energy: -153.045 Base-Backbone interact. energy: -0.542 local terms energy: -194.302378 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -46.947 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -35.482 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: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -282.139127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.139127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.139127 (E_RNA) where: Base-Base interactions energy: -145.804 where: short stacking energy: -78.327 Base-Backbone interact. energy: -1.549 local terms energy: -134.786183 where: bonds (distance) C4'-P energy: -40.648 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -5.253 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: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -290.416040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.416040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.416040 (E_RNA) where: Base-Base interactions energy: -136.430 where: short stacking energy: -74.137 Base-Backbone interact. energy: 0.241 local terms energy: -154.226793 where: bonds (distance) C4'-P energy: -51.229 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -5.341 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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -798.001015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.001015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.001015 (E_RNA) where: Base-Base interactions energy: -552.403 where: short stacking energy: -214.079 Base-Backbone interact. energy: -0.819 local terms energy: -244.779238 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -64.533 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -768.716140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.716140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.716140 (E_RNA) where: Base-Base interactions energy: -519.445 where: short stacking energy: -211.369 Base-Backbone interact. energy: -1.851 local terms energy: -247.419768 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -47.677 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -67.942 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: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -752.015854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.015854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.015854 (E_RNA) where: Base-Base interactions energy: -517.706 where: short stacking energy: -213.901 Base-Backbone interact. energy: -0.184 local terms energy: -234.126314 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -68.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -726.778781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.778781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.778781 (E_RNA) where: Base-Base interactions energy: -490.929 where: short stacking energy: -214.464 Base-Backbone interact. energy: -0.902 local terms energy: -234.947546 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -47.988 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -62.998 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: 5, replica: 2 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -605.494771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.494771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494771 (E_RNA) where: Base-Base interactions energy: -410.613 where: short stacking energy: -201.735 Base-Backbone interact. energy: -0.679 local terms energy: -194.202023 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -39.617 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -591.855337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.855337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855337 (E_RNA) where: Base-Base interactions energy: -382.494 where: short stacking energy: -158.608 Base-Backbone interact. energy: 1.155 local terms energy: -210.516776 where: bonds (distance) C4'-P energy: -49.127 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -41.516 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: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -534.381005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.381005 (E_RNA) where: Base-Base interactions energy: -353.793 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.445 local terms energy: -180.142533 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -33.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -461.186966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.186966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.186966 (E_RNA) where: Base-Base interactions energy: -295.739 where: short stacking energy: -141.128 Base-Backbone interact. energy: 1.986 local terms energy: -167.433016 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -40.658 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -319.342914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.342914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.342914 (E_RNA) where: Base-Base interactions energy: -166.852 where: short stacking energy: -91.576 Base-Backbone interact. energy: -1.532 local terms energy: -150.958699 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -274.125791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.125791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.125791 (E_RNA) where: Base-Base interactions energy: -137.363 where: short stacking energy: -79.315 Base-Backbone interact. energy: 0.902 local terms energy: -137.665391 where: bonds (distance) C4'-P energy: -46.169 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -4.222 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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -805.060954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.060954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.060954 (E_RNA) where: Base-Base interactions energy: -564.154 where: short stacking energy: -216.199 Base-Backbone interact. energy: -2.734 local terms energy: -238.172047 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -49.658 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -68.362 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: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -766.199822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.199822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.199822 (E_RNA) where: Base-Base interactions energy: -524.446 where: short stacking energy: -214.636 Base-Backbone interact. energy: -0.401 local terms energy: -241.353501 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -38.448 tors. eta vs tors. theta energy: -59.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -735.042138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.042138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.042138 (E_RNA) where: Base-Base interactions energy: -502.447 where: short stacking energy: -204.127 Base-Backbone interact. energy: -0.575 local terms energy: -232.020282 where: bonds (distance) C4'-P energy: -45.279 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -697.006748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.006748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.006748 (E_RNA) where: Base-Base interactions energy: -464.870 where: short stacking energy: -197.996 Base-Backbone interact. energy: -0.722 local terms energy: -231.414327 where: bonds (distance) C4'-P energy: -50.429 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -60.804 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: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -628.172325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.172325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.172325 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -184.424 Base-Backbone interact. energy: -0.136 local terms energy: -199.029457 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -49.894 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: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -580.880949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.880949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.880949 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -158.504 Base-Backbone interact. energy: 0.986 local terms energy: -198.841529 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -47.208 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -40.696 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -542.654582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.654582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.654582 (E_RNA) where: Base-Base interactions energy: -356.261 where: short stacking energy: -157.877 Base-Backbone interact. energy: 0.715 local terms energy: -187.108893 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -39.161 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: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -451.312270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.312270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.312270 (E_RNA) where: Base-Base interactions energy: -274.449 where: short stacking energy: -136.004 Base-Backbone interact. energy: -0.927 local terms energy: -175.936262 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -42.934 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -32.606 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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -356.097611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.097611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.097611 (E_RNA) where: Base-Base interactions energy: -194.520 where: short stacking energy: -96.359 Base-Backbone interact. energy: -0.830 local terms energy: -160.748153 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -38.618 flat angles C4'-P-C4' energy: -41.010 flat angles P-C4'-P energy: -28.766 tors. eta vs tors. theta energy: -13.795 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: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -280.562931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.562931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.562931 (E_RNA) where: Base-Base interactions energy: -154.448 where: short stacking energy: -62.985 Base-Backbone interact. energy: -1.457 local terms energy: -124.657844 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: 6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -809.857177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.857177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.857177 (E_RNA) where: Base-Base interactions energy: -571.323 where: short stacking energy: -226.311 Base-Backbone interact. energy: -1.609 local terms energy: -236.924778 where: bonds (distance) C4'-P energy: -54.817 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -59.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -769.856512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.856512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.856512 (E_RNA) where: Base-Base interactions energy: -533.300 where: short stacking energy: -214.488 Base-Backbone interact. energy: -2.196 local terms energy: -234.360601 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -65.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -726.833026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.833026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.833026 (E_RNA) where: Base-Base interactions energy: -507.195 where: short stacking energy: -198.721 Base-Backbone interact. energy: -0.687 local terms energy: -218.951293 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -688.770270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.770270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.770270 (E_RNA) where: Base-Base interactions energy: -457.398 where: short stacking energy: -210.069 Base-Backbone interact. energy: -0.806 local terms energy: -230.566398 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -613.350599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.350599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.350599 (E_RNA) where: Base-Base interactions energy: -398.481 where: short stacking energy: -178.170 Base-Backbone interact. energy: -0.948 local terms energy: -213.921905 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -53.802 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: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -605.447450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.447450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.447450 (E_RNA) where: Base-Base interactions energy: -403.675 where: short stacking energy: -170.119 Base-Backbone interact. energy: -1.525 local terms energy: -200.246917 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -39.059 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -518.281025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.281025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.281025 (E_RNA) where: Base-Base interactions energy: -328.209 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.129 local terms energy: -189.943278 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -428.752020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.752020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.752020 (E_RNA) where: Base-Base interactions energy: -271.120 where: short stacking energy: -140.038 Base-Backbone interact. energy: -0.171 local terms energy: -157.460509 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -36.578 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -355.978346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.978346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.978346 (E_RNA) where: Base-Base interactions energy: -203.666 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.700 local terms energy: -151.611769 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -264.672615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.672615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.672615 (E_RNA) where: Base-Base interactions energy: -142.484 where: short stacking energy: -74.457 Base-Backbone interact. energy: 1.206 local terms energy: -123.395086 where: bonds (distance) C4'-P energy: -35.510 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -35.721 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: 5.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -808.467821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.467821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.467821 (E_RNA) where: Base-Base interactions energy: -576.579 where: short stacking energy: -237.910 Base-Backbone interact. energy: -0.503 local terms energy: -231.386138 where: bonds (distance) C4'-P energy: -39.813 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -63.009 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: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -786.141337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.141337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.141337 (E_RNA) where: Base-Base interactions energy: -540.429 where: short stacking energy: -221.399 Base-Backbone interact. energy: -2.474 local terms energy: -243.238215 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -66.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -727.479238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.479238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.479238 (E_RNA) where: Base-Base interactions energy: -498.115 where: short stacking energy: -211.499 Base-Backbone interact. energy: -1.675 local terms energy: -227.688929 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -66.431 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -699.551268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.551268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.551268 (E_RNA) where: Base-Base interactions energy: -471.688 where: short stacking energy: -214.427 Base-Backbone interact. energy: -0.038 local terms energy: -227.825263 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -47.676 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -65.594 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: 5, replica: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -624.313561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.313561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.313561 (E_RNA) where: Base-Base interactions energy: -411.968 where: short stacking energy: -189.156 Base-Backbone interact. energy: -1.211 local terms energy: -211.134507 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -561.913865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.913865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.913865 (E_RNA) where: Base-Base interactions energy: -362.913 where: short stacking energy: -170.184 Base-Backbone interact. energy: -0.241 local terms energy: -198.760541 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -30.669 tors. eta vs tors. theta energy: -40.983 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: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -559.720002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.720002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.720002 (E_RNA) where: Base-Base interactions energy: -376.378 where: short stacking energy: -143.121 Base-Backbone interact. energy: -1.036 local terms energy: -182.305333 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -36.056 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: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -469.438931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.438931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.438931 (E_RNA) where: Base-Base interactions energy: -296.338 where: short stacking energy: -138.255 Base-Backbone interact. energy: 0.690 local terms energy: -173.790637 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -37.973 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -17.411 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: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -371.658695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.658695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.658695 (E_RNA) where: Base-Base interactions energy: -213.008 where: short stacking energy: -114.307 Base-Backbone interact. energy: -0.528 local terms energy: -158.123518 where: bonds (distance) C4'-P energy: -37.148 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -44.482 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -22.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -289.527884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.527884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.527884 (E_RNA) where: Base-Base interactions energy: -157.130 where: short stacking energy: -92.295 Base-Backbone interact. energy: 0.953 local terms energy: -133.350878 where: bonds (distance) C4'-P energy: -37.243 bonds (distance) P-C4' energy: -34.982 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -13.028 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: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -815.391964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.391964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.391964 (E_RNA) where: Base-Base interactions energy: -567.902 where: short stacking energy: -230.937 Base-Backbone interact. energy: -0.864 local terms energy: -246.625815 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -47.814 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -68.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -780.567379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.567379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.567379 (E_RNA) where: Base-Base interactions energy: -535.832 where: short stacking energy: -218.539 Base-Backbone interact. energy: -0.727 local terms energy: -244.007800 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -52.566 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -741.789725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.789725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.789725 (E_RNA) where: Base-Base interactions energy: -505.563 where: short stacking energy: -201.031 Base-Backbone interact. energy: -1.490 local terms energy: -234.736141 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -55.250 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -58.712 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: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -734.892027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.892027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.892027 (E_RNA) where: Base-Base interactions energy: -508.054 where: short stacking energy: -205.228 Base-Backbone interact. energy: -0.459 local terms energy: -226.379352 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -60.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -569.334768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.334768 (E_RNA) where: Base-Base interactions energy: -385.312 where: short stacking energy: -163.097 Base-Backbone interact. energy: 1.558 local terms energy: -185.580584 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -40.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -596.605538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605538 (E_RNA) where: Base-Base interactions energy: -392.524 where: short stacking energy: -167.735 Base-Backbone interact. energy: -0.982 local terms energy: -203.100088 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -459.308473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.308473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.308473 (E_RNA) where: Base-Base interactions energy: -284.205 where: short stacking energy: -141.555 Base-Backbone interact. energy: 3.508 local terms energy: -178.611575 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -38.403 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -541.696793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.696793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.696793 (E_RNA) where: Base-Base interactions energy: -362.753 where: short stacking energy: -153.600 Base-Backbone interact. energy: 2.471 local terms energy: -181.413962 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -379.746962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.746962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.746962 (E_RNA) where: Base-Base interactions energy: -232.707 where: short stacking energy: -124.411 Base-Backbone interact. energy: 1.196 local terms energy: -148.235317 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -304.184049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.184049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.184049 (E_RNA) where: Base-Base interactions energy: -167.509 where: short stacking energy: -93.075 Base-Backbone interact. energy: -0.693 local terms energy: -135.982406 where: bonds (distance) C4'-P energy: -33.494 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -809.708323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.708323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.708323 (E_RNA) where: Base-Base interactions energy: -558.225 where: short stacking energy: -225.663 Base-Backbone interact. energy: -2.626 local terms energy: -248.857303 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -53.166 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -65.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -763.441086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.441086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.441086 (E_RNA) where: Base-Base interactions energy: -524.492 where: short stacking energy: -204.934 Base-Backbone interact. energy: -0.193 local terms energy: -238.755728 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -70.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -751.025135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.025135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.025135 (E_RNA) where: Base-Base interactions energy: -513.163 where: short stacking energy: -222.050 Base-Backbone interact. energy: -2.592 local terms energy: -235.270150 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -47.113 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -69.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -724.412217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.412217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.412217 (E_RNA) where: Base-Base interactions energy: -495.154 where: short stacking energy: -195.748 Base-Backbone interact. energy: -0.749 local terms energy: -228.510040 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -32.381 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: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -579.048946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.048946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.048946 (E_RNA) where: Base-Base interactions energy: -376.105 where: short stacking energy: -163.750 Base-Backbone interact. energy: -1.038 local terms energy: -201.906291 where: bonds (distance) C4'-P energy: -40.209 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -54.540 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -594.219962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.219962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219962 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -195.372 Base-Backbone interact. energy: -0.498 local terms energy: -190.870548 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -491.582158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.582158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.582158 (E_RNA) where: Base-Base interactions energy: -325.598 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.317 local terms energy: -165.666905 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -28.501 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -564.573605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.573605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.573605 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.479 local terms energy: -186.308154 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -27.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -358.022714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.022714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.022714 (E_RNA) where: Base-Base interactions energy: -205.715 where: short stacking energy: -96.567 Base-Backbone interact. energy: -0.660 local terms energy: -151.647291 where: bonds (distance) C4'-P energy: -34.290 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -203.085118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.085118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.085118 (E_RNA) where: Base-Base interactions energy: -90.472 where: short stacking energy: -63.123 Base-Backbone interact. energy: 1.226 local terms energy: -113.838936 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -52.432 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: 6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -802.080446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.080446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.080446 (E_RNA) where: Base-Base interactions energy: -567.549 where: short stacking energy: -227.935 Base-Backbone interact. energy: -1.358 local terms energy: -233.172667 where: bonds (distance) C4'-P energy: -38.328 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -64.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -773.189568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.189568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.189568 (E_RNA) where: Base-Base interactions energy: -535.003 where: short stacking energy: -219.157 Base-Backbone interact. energy: 0.149 local terms energy: -238.335592 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -62.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -730.772990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.772990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.772990 (E_RNA) where: Base-Base interactions energy: -508.855 where: short stacking energy: -210.250 Base-Backbone interact. energy: 0.271 local terms energy: -222.189609 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -45.695 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -64.161 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -704.580073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.580073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.580073 (E_RNA) where: Base-Base interactions energy: -486.506 where: short stacking energy: -206.457 Base-Backbone interact. energy: -1.421 local terms energy: -216.653390 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -48.843 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -615.065203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.065203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.065203 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -187.700 Base-Backbone interact. energy: 0.817 local terms energy: -193.613745 where: bonds (distance) C4'-P energy: -34.078 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -552.949898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.949898 (E_RNA) where: Base-Base interactions energy: -364.534 where: short stacking energy: -143.394 Base-Backbone interact. energy: -3.831 local terms energy: -184.584559 where: bonds (distance) C4'-P energy: -36.908 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -37.964 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: 7, replica: 3 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -557.419392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.419392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.419392 (E_RNA) where: Base-Base interactions energy: -362.586 where: short stacking energy: -168.258 Base-Backbone interact. energy: 1.025 local terms energy: -195.858522 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -44.510 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -35.710 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -441.996752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.996752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.996752 (E_RNA) where: Base-Base interactions energy: -294.879 where: short stacking energy: -125.797 Base-Backbone interact. energy: -0.917 local terms energy: -146.200448 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -25.377 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: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -359.390136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390136 (E_RNA) where: Base-Base interactions energy: -205.196 where: short stacking energy: -99.379 Base-Backbone interact. energy: 0.676 local terms energy: -154.869488 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -8.381 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: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -237.798161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.798161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.798161 (E_RNA) where: Base-Base interactions energy: -91.990 where: short stacking energy: -74.638 Base-Backbone interact. energy: 2.442 local terms energy: -148.250651 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -37.397 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -0.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -807.455391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.455391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.455391 (E_RNA) where: Base-Base interactions energy: -580.690 where: short stacking energy: -222.555 Base-Backbone interact. energy: -1.113 local terms energy: -225.652037 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -48.873 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -31.426 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: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -763.105686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.105686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.105686 (E_RNA) where: Base-Base interactions energy: -536.518 where: short stacking energy: -214.737 Base-Backbone interact. energy: -1.218 local terms energy: -225.369532 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -61.072 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -769.312576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.312576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.312576 (E_RNA) where: Base-Base interactions energy: -538.298 where: short stacking energy: -217.883 Base-Backbone interact. energy: -0.880 local terms energy: -230.134623 where: bonds (distance) C4'-P energy: -47.430 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -62.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -695.307275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.307275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.307275 (E_RNA) where: Base-Base interactions energy: -474.221 where: short stacking energy: -216.313 Base-Backbone interact. energy: -0.734 local terms energy: -220.351721 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -52.951 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: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -606.685700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.685700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.685700 (E_RNA) where: Base-Base interactions energy: -405.915 where: short stacking energy: -185.494 Base-Backbone interact. energy: 0.345 local terms energy: -201.115887 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -54.276 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -33.463 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: 157 Temperature: 1.150000 Total energy: -559.033115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.033115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.033115 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -168.512 Base-Backbone interact. energy: -1.217 local terms energy: -178.304397 where: bonds (distance) C4'-P energy: -35.368 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -34.231 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: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -545.464547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.464547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.464547 (E_RNA) where: Base-Base interactions energy: -360.471 where: short stacking energy: -170.380 Base-Backbone interact. energy: 0.469 local terms energy: -185.463045 where: bonds (distance) C4'-P energy: -40.447 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -448.161155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.161155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.161155 (E_RNA) where: Base-Base interactions energy: -289.672 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.520 local terms energy: -157.969057 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -348.810512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.810512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.810512 (E_RNA) where: Base-Base interactions energy: -204.998 where: short stacking energy: -109.424 Base-Backbone interact. energy: 0.219 local terms energy: -144.032113 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -13.990 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: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -191.743941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.743941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.743941 (E_RNA) where: Base-Base interactions energy: -61.575 where: short stacking energy: -56.574 Base-Backbone interact. energy: -1.310 local terms energy: -128.858023 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: 2.594 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: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -798.967636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.967636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.967636 (E_RNA) where: Base-Base interactions energy: -562.894 where: short stacking energy: -229.922 Base-Backbone interact. energy: -1.143 local terms energy: -234.931042 where: bonds (distance) C4'-P energy: -45.073 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -68.302 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: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -764.973798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.973798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.973798 (E_RNA) where: Base-Base interactions energy: -537.837 where: short stacking energy: -234.505 Base-Backbone interact. energy: -0.743 local terms energy: -226.393287 where: bonds (distance) C4'-P energy: -37.643 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -66.079 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: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -746.853491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.853491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.853491 (E_RNA) where: Base-Base interactions energy: -511.009 where: short stacking energy: -208.491 Base-Backbone interact. energy: 0.096 local terms energy: -235.940941 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -63.625 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: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -731.331610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.331610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.331610 (E_RNA) where: Base-Base interactions energy: -501.867 where: short stacking energy: -211.494 Base-Backbone interact. energy: -1.174 local terms energy: -228.291334 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -48.055 flat angles C4'-P-C4' energy: -50.308 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -56.277 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -601.881236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.881236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.881236 (E_RNA) where: Base-Base interactions energy: -408.565 where: short stacking energy: -184.120 Base-Backbone interact. energy: -2.267 local terms energy: -191.049369 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -38.087 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -42.325 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -557.803242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.803242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.803242 (E_RNA) where: Base-Base interactions energy: -359.542 where: short stacking energy: -156.757 Base-Backbone interact. energy: -1.283 local terms energy: -196.978816 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -39.789 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: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -526.721993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.721993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.721993 (E_RNA) where: Base-Base interactions energy: -344.359 where: short stacking energy: -147.845 Base-Backbone interact. energy: 1.848 local terms energy: -184.210828 where: bonds (distance) C4'-P energy: -38.832 bonds (distance) P-C4' energy: -39.464 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -381.036232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.036232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.036232 (E_RNA) where: Base-Base interactions energy: -219.300 where: short stacking energy: -102.409 Base-Backbone interact. energy: -2.490 local terms energy: -159.246450 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -386.026237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.026237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026237 (E_RNA) where: Base-Base interactions energy: -224.787 where: short stacking energy: -102.691 Base-Backbone interact. energy: -1.257 local terms energy: -159.981834 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -11.807 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: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -193.253342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.253342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.253342 (E_RNA) where: Base-Base interactions energy: -69.458 where: short stacking energy: -64.132 Base-Backbone interact. energy: 1.963 local terms energy: -125.757856 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -36.030 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: 7.431 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: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -818.086791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.086791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.086791 (E_RNA) where: Base-Base interactions energy: -576.828 where: short stacking energy: -232.048 Base-Backbone interact. energy: -0.707 local terms energy: -240.551312 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -70.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -762.040564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.040564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.040564 (E_RNA) where: Base-Base interactions energy: -534.466 where: short stacking energy: -207.877 Base-Backbone interact. energy: -1.844 local terms energy: -225.730910 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -56.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -741.948811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.948811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.948811 (E_RNA) where: Base-Base interactions energy: -507.974 where: short stacking energy: -206.854 Base-Backbone interact. energy: 0.196 local terms energy: -234.169964 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -50.428 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -60.042 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -747.033344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.033344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.033344 (E_RNA) where: Base-Base interactions energy: -521.865 where: short stacking energy: -212.736 Base-Backbone interact. energy: -2.035 local terms energy: -223.133011 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -26.951 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: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -605.356114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.356114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.356114 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -188.847 Base-Backbone interact. energy: -2.181 local terms energy: -188.781977 where: bonds (distance) C4'-P energy: -33.559 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -36.072 tors. eta vs tors. theta energy: -43.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -552.414889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.414889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.414889 (E_RNA) where: Base-Base interactions energy: -372.405 where: short stacking energy: -172.685 Base-Backbone interact. energy: -0.874 local terms energy: -179.136450 where: bonds (distance) C4'-P energy: -40.542 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -43.495 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -574.464726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464726 (E_RNA) where: Base-Base interactions energy: -397.963 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.962 local terms energy: -175.539795 where: bonds (distance) C4'-P energy: -35.813 bonds (distance) P-C4' energy: -43.840 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -402.568102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.568102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.568102 (E_RNA) where: Base-Base interactions energy: -237.195 where: short stacking energy: -111.361 Base-Backbone interact. energy: -1.086 local terms energy: -164.287554 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -34.394 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -377.453298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.453298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.453298 (E_RNA) where: Base-Base interactions energy: -218.359 where: short stacking energy: -98.091 Base-Backbone interact. energy: -1.292 local terms energy: -157.803113 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -11.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -207.685418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.685418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.685418 (E_RNA) where: Base-Base interactions energy: -74.586 where: short stacking energy: -61.507 Base-Backbone interact. energy: -0.258 local terms energy: -132.841520 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -40.583 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: 3.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -807.391864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.391864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.391864 (E_RNA) where: Base-Base interactions energy: -564.024 where: short stacking energy: -217.839 Base-Backbone interact. energy: -0.028 local terms energy: -243.339971 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -65.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -775.752517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.752517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.752517 (E_RNA) where: Base-Base interactions energy: -543.727 where: short stacking energy: -209.043 Base-Backbone interact. energy: -0.851 local terms energy: -231.175250 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -63.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -800.470332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.470332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.470332 (E_RNA) where: Base-Base interactions energy: -553.449 where: short stacking energy: -246.719 Base-Backbone interact. energy: -0.223 local terms energy: -246.798277 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -70.209 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: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -717.148361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.148361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.148361 (E_RNA) where: Base-Base interactions energy: -498.975 where: short stacking energy: -206.997 Base-Backbone interact. energy: -0.769 local terms energy: -217.403786 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -37.748 tors. eta vs tors. theta energy: -59.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -639.944017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.944017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.944017 (E_RNA) where: Base-Base interactions energy: -429.767 where: short stacking energy: -179.674 Base-Backbone interact. energy: -0.359 local terms energy: -209.818003 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -38.724 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -580.940336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.940336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940336 (E_RNA) where: Base-Base interactions energy: -381.314 where: short stacking energy: -177.250 Base-Backbone interact. energy: -1.143 local terms energy: -198.482983 where: bonds (distance) C4'-P energy: -38.513 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -630.464765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.464765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.464765 (E_RNA) where: Base-Base interactions energy: -427.129 where: short stacking energy: -181.006 Base-Backbone interact. energy: -0.706 local terms energy: -202.629000 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -381.762012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.762012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.762012 (E_RNA) where: Base-Base interactions energy: -209.298 where: short stacking energy: -118.360 Base-Backbone interact. energy: -0.991 local terms energy: -171.472745 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -356.025619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.025619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.025619 (E_RNA) where: Base-Base interactions energy: -209.590 where: short stacking energy: -83.398 Base-Backbone interact. energy: 1.483 local terms energy: -147.918991 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -9.087 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: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -198.446750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.446750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.446750 (E_RNA) where: Base-Base interactions energy: -74.793 where: short stacking energy: -58.979 Base-Backbone interact. energy: 3.177 local terms energy: -126.830547 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: 4.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -809.505986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.505986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.505986 (E_RNA) where: Base-Base interactions energy: -560.183 where: short stacking energy: -231.008 Base-Backbone interact. energy: -0.720 local terms energy: -248.603192 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -48.820 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -72.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -769.341140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.341140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.341140 (E_RNA) where: Base-Base interactions energy: -517.312 where: short stacking energy: -224.466 Base-Backbone interact. energy: -1.392 local terms energy: -250.636525 where: bonds (distance) C4'-P energy: -47.278 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -66.585 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: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -759.463286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.463286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.463286 (E_RNA) where: Base-Base interactions energy: -511.511 where: short stacking energy: -205.627 Base-Backbone interact. energy: -2.191 local terms energy: -245.760976 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -59.945 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: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -698.577862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.577862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.577862 (E_RNA) where: Base-Base interactions energy: -481.494 where: short stacking energy: -192.966 Base-Backbone interact. energy: 0.427 local terms energy: -217.510582 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -47.177 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -56.269 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: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -600.752295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.752295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.752295 (E_RNA) where: Base-Base interactions energy: -413.019 where: short stacking energy: -181.985 Base-Backbone interact. energy: -0.924 local terms energy: -186.810063 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -610.213399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.213399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.213399 (E_RNA) where: Base-Base interactions energy: -393.997 where: short stacking energy: -171.737 Base-Backbone interact. energy: 0.554 local terms energy: -216.771134 where: bonds (distance) C4'-P energy: -48.556 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -35.947 tors. eta vs tors. theta energy: -48.276 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: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -556.777748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.777748 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -175.374 Base-Backbone interact. energy: 0.701 local terms energy: -178.972828 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -39.225 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: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -370.640419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.640419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.640419 (E_RNA) where: Base-Base interactions energy: -219.666 where: short stacking energy: -110.379 Base-Backbone interact. energy: -1.716 local terms energy: -149.259144 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -38.824 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -15.454 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: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -377.870491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.870491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.870491 (E_RNA) where: Base-Base interactions energy: -216.067 where: short stacking energy: -126.891 Base-Backbone interact. energy: -1.298 local terms energy: -160.505557 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -22.746 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: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -214.347759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.347759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.347759 (E_RNA) where: Base-Base interactions energy: -77.206 where: short stacking energy: -61.350 Base-Backbone interact. energy: 0.471 local terms energy: -137.613202 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -790.776543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.776543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.776543 (E_RNA) where: Base-Base interactions energy: -539.094 where: short stacking energy: -232.701 Base-Backbone interact. energy: 1.608 local terms energy: -253.290239 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -74.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -780.807948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.807948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.807948 (E_RNA) where: Base-Base interactions energy: -540.833 where: short stacking energy: -207.703 Base-Backbone interact. energy: -1.699 local terms energy: -238.275231 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -63.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -757.038810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.038810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.038810 (E_RNA) where: Base-Base interactions energy: -524.739 where: short stacking energy: -227.006 Base-Backbone interact. energy: 0.044 local terms energy: -232.344015 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -67.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -710.673812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.673812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.673812 (E_RNA) where: Base-Base interactions energy: -489.058 where: short stacking energy: -200.362 Base-Backbone interact. energy: 0.168 local terms energy: -221.784413 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -57.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -638.308328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.308328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.308328 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -182.050 Base-Backbone interact. energy: -1.662 local terms energy: -205.398211 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -46.389 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: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -584.561296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.561296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.561296 (E_RNA) where: Base-Base interactions energy: -384.407 where: short stacking energy: -167.985 Base-Backbone interact. energy: 4.981 local terms energy: -205.134798 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -31.795 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -539.850393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.850393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.850393 (E_RNA) where: Base-Base interactions energy: -349.523 where: short stacking energy: -162.195 Base-Backbone interact. energy: 0.096 local terms energy: -190.423062 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -40.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -433.610635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.610635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.610635 (E_RNA) where: Base-Base interactions energy: -270.903 where: short stacking energy: -123.353 Base-Backbone interact. energy: -0.405 local terms energy: -162.303602 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -341.560182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.560182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.560182 (E_RNA) where: Base-Base interactions energy: -201.989 where: short stacking energy: -95.154 Base-Backbone interact. energy: 2.439 local terms energy: -142.009688 where: bonds (distance) C4'-P energy: -38.441 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -219.369225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.369225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.369225 (E_RNA) where: Base-Base interactions energy: -84.939 where: short stacking energy: -65.211 Base-Backbone interact. energy: -0.769 local terms energy: -133.661293 where: bonds (distance) C4'-P energy: -36.263 bonds (distance) P-C4' energy: -36.882 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -790.022040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.022040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.022040 (E_RNA) where: Base-Base interactions energy: -555.861 where: short stacking energy: -235.851 Base-Backbone interact. energy: -1.919 local terms energy: -232.242664 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -40.210 flat angles C4'-P-C4' energy: -46.370 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -68.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -796.747687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.747687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.747687 (E_RNA) where: Base-Base interactions energy: -556.318 where: short stacking energy: -216.766 Base-Backbone interact. energy: -0.547 local terms energy: -239.883380 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -51.067 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -62.134 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: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -763.099296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.099296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.099296 (E_RNA) where: Base-Base interactions energy: -525.318 where: short stacking energy: -226.134 Base-Backbone interact. energy: -0.792 local terms energy: -236.988926 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -54.618 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -32.548 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -717.124270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.124270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.124270 (E_RNA) where: Base-Base interactions energy: -491.936 where: short stacking energy: -184.880 Base-Backbone interact. energy: 1.582 local terms energy: -226.770450 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -54.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -640.136766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.136766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.136766 (E_RNA) where: Base-Base interactions energy: -430.241 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.519 local terms energy: -209.377009 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -40.079 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: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -530.468340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.468340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.468340 (E_RNA) where: Base-Base interactions energy: -351.012 where: short stacking energy: -160.211 Base-Backbone interact. energy: -0.877 local terms energy: -178.579796 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -36.699 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: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -558.403303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.403303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.403303 (E_RNA) where: Base-Base interactions energy: -381.879 where: short stacking energy: -168.188 Base-Backbone interact. energy: -1.249 local terms energy: -175.274348 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -36.609 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -403.753709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.753709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.753709 (E_RNA) where: Base-Base interactions energy: -236.735 where: short stacking energy: -112.688 Base-Backbone interact. energy: 1.270 local terms energy: -168.288779 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -22.602 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: 163 Temperature: 1.300000 Total energy: -309.421990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.421990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.421990 (E_RNA) where: Base-Base interactions energy: -165.787 where: short stacking energy: -102.284 Base-Backbone interact. energy: -1.306 local terms energy: -142.328734 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -39.630 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -14.509 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -195.896195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.896195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.896195 (E_RNA) where: Base-Base interactions energy: -77.921 where: short stacking energy: -60.230 Base-Backbone interact. energy: 2.381 local terms energy: -120.356314 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: 15.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -803.626141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.626141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.626141 (E_RNA) where: Base-Base interactions energy: -564.719 where: short stacking energy: -227.968 Base-Backbone interact. energy: 0.313 local terms energy: -239.220880 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -48.843 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -767.548269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.548269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.548269 (E_RNA) where: Base-Base interactions energy: -522.489 where: short stacking energy: -232.254 Base-Backbone interact. energy: -0.982 local terms energy: -244.077342 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -72.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -767.121810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.121810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.121810 (E_RNA) where: Base-Base interactions energy: -523.629 where: short stacking energy: -217.527 Base-Backbone interact. energy: -0.714 local terms energy: -242.779277 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -61.655 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: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -729.639805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.639805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.639805 (E_RNA) where: Base-Base interactions energy: -507.422 where: short stacking energy: -212.885 Base-Backbone interact. energy: -2.379 local terms energy: -219.839445 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -32.115 tors. eta vs tors. theta energy: -63.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -619.932802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.932802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.932802 (E_RNA) where: Base-Base interactions energy: -427.621 where: short stacking energy: -188.682 Base-Backbone interact. energy: -1.606 local terms energy: -190.706727 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -44.554 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -555.472291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.472291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.472291 (E_RNA) where: Base-Base interactions energy: -367.185 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.912 local terms energy: -187.375546 where: bonds (distance) C4'-P energy: -45.370 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -555.018494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.018494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.018494 (E_RNA) where: Base-Base interactions energy: -359.090 where: short stacking energy: -135.337 Base-Backbone interact. energy: -2.187 local terms energy: -193.741450 where: bonds (distance) C4'-P energy: -44.100 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -384.538890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.538890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.538890 (E_RNA) where: Base-Base interactions energy: -226.708 where: short stacking energy: -106.447 Base-Backbone interact. energy: -1.143 local terms energy: -156.688002 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -12.853 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: 9, replica: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -345.946852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.946852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.946852 (E_RNA) where: Base-Base interactions energy: -178.935 where: short stacking energy: -95.201 Base-Backbone interact. energy: 1.520 local terms energy: -168.532192 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -11.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -205.195877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.195877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.195877 (E_RNA) where: Base-Base interactions energy: -90.458 where: short stacking energy: -60.967 Base-Backbone interact. energy: -0.915 local terms energy: -113.822723 where: bonds (distance) C4'-P energy: -34.997 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: 6.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -802.169382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.169382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.169382 (E_RNA) where: Base-Base interactions energy: -567.971 where: short stacking energy: -232.101 Base-Backbone interact. energy: -0.301 local terms energy: -233.897341 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -44.648 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -66.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -773.833904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.833904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.833904 (E_RNA) where: Base-Base interactions energy: -541.208 where: short stacking energy: -226.487 Base-Backbone interact. energy: -0.794 local terms energy: -231.830950 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -69.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -811.048097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.048097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.048097 (E_RNA) where: Base-Base interactions energy: -558.846 where: short stacking energy: -242.457 Base-Backbone interact. energy: -0.389 local terms energy: -251.813062 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -73.240 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: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -729.574410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.574410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.574410 (E_RNA) where: Base-Base interactions energy: -502.447 where: short stacking energy: -208.347 Base-Backbone interact. energy: -0.514 local terms energy: -226.613094 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -62.586 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: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -637.786154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.786154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.786154 (E_RNA) where: Base-Base interactions energy: -431.140 where: short stacking energy: -198.432 Base-Backbone interact. energy: -0.372 local terms energy: -206.274232 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -54.759 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: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -588.646381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.646381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.646381 (E_RNA) where: Base-Base interactions energy: -398.589 where: short stacking energy: -164.505 Base-Backbone interact. energy: -2.442 local terms energy: -187.615203 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -521.833725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.833725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.833725 (E_RNA) where: Base-Base interactions energy: -338.297 where: short stacking energy: -139.474 Base-Backbone interact. energy: 1.109 local terms energy: -184.645514 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -43.504 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -28.164 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -357.311463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.311463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.311463 (E_RNA) where: Base-Base interactions energy: -208.474 where: short stacking energy: -111.858 Base-Backbone interact. energy: 1.220 local terms energy: -150.057849 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -39.884 flat angles C4'-P-C4' energy: -37.842 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -16.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -329.563039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.563039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.563039 (E_RNA) where: Base-Base interactions energy: -207.438 where: short stacking energy: -111.839 Base-Backbone interact. energy: -1.533 local terms energy: -120.592537 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -24.274 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: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -221.468097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.468097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.468097 (E_RNA) where: Base-Base interactions energy: -98.096 where: short stacking energy: -73.318 Base-Backbone interact. energy: -0.169 local terms energy: -123.202704 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: 2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -805.497534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.497534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.497534 (E_RNA) where: Base-Base interactions energy: -559.877 where: short stacking energy: -232.156 Base-Backbone interact. energy: -0.535 local terms energy: -245.084900 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -54.966 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -69.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -778.880095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.880095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.880095 (E_RNA) where: Base-Base interactions energy: -530.415 where: short stacking energy: -216.018 Base-Backbone interact. energy: -0.097 local terms energy: -248.367456 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -49.612 flat angles P-C4'-P energy: -39.597 tors. eta vs tors. theta energy: -66.265 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: 166 Temperature: 1.000000 Total energy: -775.520889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.520889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.520889 (E_RNA) where: Base-Base interactions energy: -546.982 where: short stacking energy: -240.069 Base-Backbone interact. energy: 0.753 local terms energy: -229.291975 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -67.782 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -738.816535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.816535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.816535 (E_RNA) where: Base-Base interactions energy: -503.167 where: short stacking energy: -204.294 Base-Backbone interact. energy: -0.269 local terms energy: -235.380599 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -64.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -658.722941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.722941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.722941 (E_RNA) where: Base-Base interactions energy: -457.613 where: short stacking energy: -207.444 Base-Backbone interact. energy: -0.157 local terms energy: -200.953113 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -51.792 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: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -584.803862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.803862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.803862 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -175.225 Base-Backbone interact. energy: 0.356 local terms energy: -173.654860 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -34.135 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -35.509 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -529.821973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.821973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.821973 (E_RNA) where: Base-Base interactions energy: -337.975 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.453 local terms energy: -191.393888 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -314.990918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.990918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.990918 (E_RNA) where: Base-Base interactions energy: -190.883 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.922 local terms energy: -123.185577 where: bonds (distance) C4'-P energy: -35.112 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: 4.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -358.075919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.075919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.075919 (E_RNA) where: Base-Base interactions energy: -208.579 where: short stacking energy: -100.566 Base-Backbone interact. energy: 0.911 local terms energy: -150.407814 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -216.907496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.907496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.907496 (E_RNA) where: Base-Base interactions energy: -89.321 where: short stacking energy: -73.127 Base-Backbone interact. energy: -0.054 local terms energy: -127.531954 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -2.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -797.710630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.710630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.710630 (E_RNA) where: Base-Base interactions energy: -566.976 where: short stacking energy: -222.407 Base-Backbone interact. energy: 0.675 local terms energy: -231.410459 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -57.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -761.429668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.429668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.429668 (E_RNA) where: Base-Base interactions energy: -509.460 where: short stacking energy: -223.401 Base-Backbone interact. energy: 0.543 local terms energy: -252.512555 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -33.306 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: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -758.706856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.706856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.706856 (E_RNA) where: Base-Base interactions energy: -518.884 where: short stacking energy: -219.111 Base-Backbone interact. energy: -1.957 local terms energy: -237.866220 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -70.443 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: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -725.599621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.599621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.599621 (E_RNA) where: Base-Base interactions energy: -511.231 where: short stacking energy: -208.870 Base-Backbone interact. energy: -2.081 local terms energy: -212.288327 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -45.592 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -54.050 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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -638.059556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.059556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.059556 (E_RNA) where: Base-Base interactions energy: -433.856 where: short stacking energy: -207.715 Base-Backbone interact. energy: -0.305 local terms energy: -203.899098 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -39.549 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -57.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -536.715971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.715971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.715971 (E_RNA) where: Base-Base interactions energy: -348.365 where: short stacking energy: -162.081 Base-Backbone interact. energy: -0.874 local terms energy: -187.476998 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -562.474031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.474031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.474031 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -173.817 Base-Backbone interact. energy: -1.883 local terms energy: -182.362306 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -43.084 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -46.382 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: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -411.053831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.053831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.053831 (E_RNA) where: Base-Base interactions energy: -248.323 where: short stacking energy: -134.875 Base-Backbone interact. energy: -0.688 local terms energy: -162.042966 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -330.520720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.520720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.520720 (E_RNA) where: Base-Base interactions energy: -174.504 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.868 local terms energy: -155.148746 where: bonds (distance) C4'-P energy: -36.017 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -42.142 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -226.887066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.887066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.887066 (E_RNA) where: Base-Base interactions energy: -103.166 where: short stacking energy: -67.257 Base-Backbone interact. energy: 5.204 local terms energy: -128.925522 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -3.913 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: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -818.126369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.126369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.126369 (E_RNA) where: Base-Base interactions energy: -571.685 where: short stacking energy: -225.908 Base-Backbone interact. energy: -0.749 local terms energy: -245.693038 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -47.492 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -72.389 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -780.275236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.275236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.275236 (E_RNA) where: Base-Base interactions energy: -553.678 where: short stacking energy: -229.820 Base-Backbone interact. energy: -1.146 local terms energy: -225.450836 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -62.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -741.217990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.217990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.217990 (E_RNA) where: Base-Base interactions energy: -495.626 where: short stacking energy: -214.491 Base-Backbone interact. energy: -1.439 local terms energy: -244.153444 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -743.486747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.486747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.486747 (E_RNA) where: Base-Base interactions energy: -513.614 where: short stacking energy: -218.751 Base-Backbone interact. energy: -2.679 local terms energy: -227.193523 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -583.626748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.626748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.626748 (E_RNA) where: Base-Base interactions energy: -387.817 where: short stacking energy: -178.790 Base-Backbone interact. energy: -0.979 local terms energy: -194.831049 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -47.562 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: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -613.238848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.238848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.238848 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -182.613 Base-Backbone interact. energy: -1.856 local terms energy: -199.561458 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -41.362 flat angles C4'-P-C4' energy: -39.698 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -49.847 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -554.360100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.360100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.360100 (E_RNA) where: Base-Base interactions energy: -359.670 where: short stacking energy: -156.026 Base-Backbone interact. energy: -2.308 local terms energy: -192.382473 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -42.992 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: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -389.252552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.252552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.252552 (E_RNA) where: Base-Base interactions energy: -235.347 where: short stacking energy: -107.374 Base-Backbone interact. energy: 3.889 local terms energy: -157.794832 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -36.535 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -11.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -256.635360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.635360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.635360 (E_RNA) where: Base-Base interactions energy: -118.861 where: short stacking energy: -71.921 Base-Backbone interact. energy: -0.641 local terms energy: -137.133091 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -307.981855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.981855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.981855 (E_RNA) where: Base-Base interactions energy: -187.999 where: short stacking energy: -99.003 Base-Backbone interact. energy: 3.585 local terms energy: -123.567837 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -822.010884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.010884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.010884 (E_RNA) where: Base-Base interactions energy: -586.662 where: short stacking energy: -235.356 Base-Backbone interact. energy: -0.714 local terms energy: -234.635255 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -48.396 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -787.475365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.475365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.475365 (E_RNA) where: Base-Base interactions energy: -530.535 where: short stacking energy: -232.943 Base-Backbone interact. energy: -1.311 local terms energy: -255.628677 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -70.839 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -775.105944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.105944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.105944 (E_RNA) where: Base-Base interactions energy: -532.121 where: short stacking energy: -226.815 Base-Backbone interact. energy: -0.077 local terms energy: -242.908152 where: bonds (distance) C4'-P energy: -46.317 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -56.617 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -58.886 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -735.191253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.191253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.191253 (E_RNA) where: Base-Base interactions energy: -500.546 where: short stacking energy: -199.357 Base-Backbone interact. energy: -1.521 local terms energy: -233.124129 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -45.823 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -60.082 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: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -564.955202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.955202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.955202 (E_RNA) where: Base-Base interactions energy: -380.506 where: short stacking energy: -165.387 Base-Backbone interact. energy: 1.955 local terms energy: -186.404102 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -591.259426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.259426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.259426 (E_RNA) where: Base-Base interactions energy: -384.266 where: short stacking energy: -163.773 Base-Backbone interact. energy: 0.094 local terms energy: -207.087464 where: bonds (distance) C4'-P energy: -39.654 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -44.313 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: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -556.425741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.425741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.425741 (E_RNA) where: Base-Base interactions energy: -371.313 where: short stacking energy: -153.915 Base-Backbone interact. energy: -1.192 local terms energy: -183.920524 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -38.964 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -38.924 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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -423.453722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.453722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.453722 (E_RNA) where: Base-Base interactions energy: -244.686 where: short stacking energy: -120.952 Base-Backbone interact. energy: 3.999 local terms energy: -182.766058 where: bonds (distance) C4'-P energy: -37.395 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -284.998681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.998681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.998681 (E_RNA) where: Base-Base interactions energy: -131.079 where: short stacking energy: -78.853 Base-Backbone interact. energy: 0.424 local terms energy: -154.343681 where: bonds (distance) C4'-P energy: -48.007 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: 3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -288.789854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.789854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.789854 (E_RNA) where: Base-Base interactions energy: -136.866 where: short stacking energy: -75.543 Base-Backbone interact. energy: -0.659 local terms energy: -151.264542 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -5.605 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: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -836.518022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.518022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.518022 (E_RNA) where: Base-Base interactions energy: -594.631 where: short stacking energy: -234.834 Base-Backbone interact. energy: -3.853 local terms energy: -238.034494 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -49.634 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -71.322 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: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -780.303228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.303228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.303228 (E_RNA) where: Base-Base interactions energy: -529.126 where: short stacking energy: -228.677 Base-Backbone interact. energy: -1.122 local terms energy: -250.055605 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -36.235 tors. eta vs tors. theta energy: -67.855 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -779.875639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.875639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.875639 (E_RNA) where: Base-Base interactions energy: -538.092 where: short stacking energy: -240.037 Base-Backbone interact. energy: 0.371 local terms energy: -242.154284 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -52.214 flat angles P-C4'-P energy: -37.613 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: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -722.178691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.178691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.178691 (E_RNA) where: Base-Base interactions energy: -496.710 where: short stacking energy: -200.406 Base-Backbone interact. energy: 0.106 local terms energy: -225.574097 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -58.385 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: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -614.875218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.875218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.875218 (E_RNA) where: Base-Base interactions energy: -400.650 where: short stacking energy: -193.706 Base-Backbone interact. energy: -0.033 local terms energy: -214.192962 where: bonds (distance) C4'-P energy: -46.213 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -609.477580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.477580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477580 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -173.504 Base-Backbone interact. energy: -0.937 local terms energy: -204.937779 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -49.090 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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -576.914425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.914425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.914425 (E_RNA) where: Base-Base interactions energy: -387.642 where: short stacking energy: -182.087 Base-Backbone interact. energy: 0.429 local terms energy: -189.701457 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -41.519 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: 8, replica: 10 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -408.088060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.088060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.088060 (E_RNA) where: Base-Base interactions energy: -256.279 where: short stacking energy: -111.571 Base-Backbone interact. energy: -2.144 local terms energy: -149.664405 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -37.747 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -245.952356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.952356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.952356 (E_RNA) where: Base-Base interactions energy: -112.384 where: short stacking energy: -72.157 Base-Backbone interact. energy: 0.944 local terms energy: -134.512488 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: 4.106 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: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -288.574616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.574616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.574616 (E_RNA) where: Base-Base interactions energy: -147.761 where: short stacking energy: -90.115 Base-Backbone interact. energy: 0.573 local terms energy: -141.386969 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -17.519 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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -807.737357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.737357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.737357 (E_RNA) where: Base-Base interactions energy: -563.596 where: short stacking energy: -234.035 Base-Backbone interact. energy: -0.605 local terms energy: -243.536057 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -29.771 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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -779.510603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.510603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.510603 (E_RNA) where: Base-Base interactions energy: -543.998 where: short stacking energy: -234.812 Base-Backbone interact. energy: -1.404 local terms energy: -234.108365 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -52.084 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -67.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -765.115125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.115125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.115125 (E_RNA) where: Base-Base interactions energy: -526.751 where: short stacking energy: -226.719 Base-Backbone interact. energy: -2.127 local terms energy: -236.237053 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -42.493 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -66.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -716.491268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.491268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.491268 (E_RNA) where: Base-Base interactions energy: -488.196 where: short stacking energy: -199.605 Base-Backbone interact. energy: 0.956 local terms energy: -229.251670 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -63.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -570.052019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.052019 (E_RNA) where: Base-Base interactions energy: -376.024 where: short stacking energy: -185.434 Base-Backbone interact. energy: -0.553 local terms energy: -193.474702 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -48.870 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -623.379420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.379420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.379420 (E_RNA) where: Base-Base interactions energy: -421.918 where: short stacking energy: -193.352 Base-Backbone interact. energy: -0.431 local terms energy: -201.030397 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -40.356 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -59.857 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: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -567.615581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.615581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615581 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -171.781 Base-Backbone interact. energy: 0.333 local terms energy: -184.660930 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -41.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -426.418987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.418987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.418987 (E_RNA) where: Base-Base interactions energy: -256.058 where: short stacking energy: -114.545 Base-Backbone interact. energy: -0.044 local terms energy: -170.316433 where: bonds (distance) C4'-P energy: -42.434 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -16.809 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: 171 Temperature: 1.300000 Total energy: -250.912739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.912739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.912739 (E_RNA) where: Base-Base interactions energy: -98.233 where: short stacking energy: -71.890 Base-Backbone interact. energy: 0.704 local terms energy: -153.383802 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -286.021461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.021461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.021461 (E_RNA) where: Base-Base interactions energy: -162.166 where: short stacking energy: -99.593 Base-Backbone interact. energy: 0.019 local terms energy: -123.874801 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -1.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -804.719252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.719252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.719252 (E_RNA) where: Base-Base interactions energy: -552.105 where: short stacking energy: -247.137 Base-Backbone interact. energy: -1.559 local terms energy: -251.055492 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -72.165 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -782.574903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.574903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.574903 (E_RNA) where: Base-Base interactions energy: -552.248 where: short stacking energy: -216.023 Base-Backbone interact. energy: -2.251 local terms energy: -228.075438 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -47.464 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -64.972 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: 172 Temperature: 1.000000 Total energy: -760.671470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.671470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.671470 (E_RNA) where: Base-Base interactions energy: -529.060 where: short stacking energy: -232.262 Base-Backbone interact. energy: -0.303 local terms energy: -231.308916 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -37.833 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -724.354629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.354629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.354629 (E_RNA) where: Base-Base interactions energy: -498.402 where: short stacking energy: -206.738 Base-Backbone interact. energy: -1.036 local terms energy: -224.916294 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -46.284 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -53.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -630.355426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.355426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.355426 (E_RNA) where: Base-Base interactions energy: -425.587 where: short stacking energy: -197.985 Base-Backbone interact. energy: -0.767 local terms energy: -204.001787 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -566.501240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.501240 (E_RNA) where: Base-Base interactions energy: -367.845 where: short stacking energy: -181.620 Base-Backbone interact. energy: 0.487 local terms energy: -199.143335 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -46.250 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -42.063 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: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -574.030912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.030912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.030912 (E_RNA) where: Base-Base interactions energy: -394.852 where: short stacking energy: -175.346 Base-Backbone interact. energy: -2.122 local terms energy: -177.056990 where: bonds (distance) C4'-P energy: -34.292 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -43.836 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: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -405.979554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.979554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.979554 (E_RNA) where: Base-Base interactions energy: -248.334 where: short stacking energy: -132.040 Base-Backbone interact. energy: 0.245 local terms energy: -157.891020 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -37.555 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -338.288671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.288671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.288671 (E_RNA) where: Base-Base interactions energy: -192.778 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.319 local terms energy: -145.191291 where: bonds (distance) C4'-P energy: -39.920 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -39.137 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -203.515264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.515264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.515264 (E_RNA) where: Base-Base interactions energy: -72.435 where: short stacking energy: -65.225 Base-Backbone interact. energy: 3.194 local terms energy: -134.274541 where: bonds (distance) C4'-P energy: -36.888 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -806.023182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.023182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.023182 (E_RNA) where: Base-Base interactions energy: -566.157 where: short stacking energy: -239.436 Base-Backbone interact. energy: -0.220 local terms energy: -239.646118 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -74.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -800.719892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.719892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.719892 (E_RNA) where: Base-Base interactions energy: -568.437 where: short stacking energy: -238.297 Base-Backbone interact. energy: -1.498 local terms energy: -230.785190 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -740.637177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.637177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.637177 (E_RNA) where: Base-Base interactions energy: -527.324 where: short stacking energy: -215.182 Base-Backbone interact. energy: -0.795 local terms energy: -212.518210 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -52.298 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: 173 Temperature: 1.050000 Total energy: -718.090700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.090700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.090700 (E_RNA) where: Base-Base interactions energy: -496.573 where: short stacking energy: -199.602 Base-Backbone interact. energy: -1.083 local terms energy: -220.434253 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -627.337305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.337305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.337305 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -185.028 Base-Backbone interact. energy: -0.237 local terms energy: -198.911707 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -50.141 flat angles P-C4'-P energy: -23.554 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: 6, replica: 2 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -585.306876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.306876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.306876 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -171.563 Base-Backbone interact. energy: -1.225 local terms energy: -189.521515 where: bonds (distance) C4'-P energy: -41.848 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -41.560 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -559.054098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.054098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.054098 (E_RNA) where: Base-Base interactions energy: -370.498 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.268 local terms energy: -188.288246 where: bonds (distance) C4'-P energy: -40.469 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -31.142 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: 173 Temperature: 1.250000 Total energy: -364.774075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.774075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.774075 (E_RNA) where: Base-Base interactions energy: -216.607 where: short stacking energy: -89.056 Base-Backbone interact. energy: -2.199 local terms energy: -145.968589 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -9.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -407.132533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.132533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.132533 (E_RNA) where: Base-Base interactions energy: -244.328 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.678 local terms energy: -162.126700 where: bonds (distance) C4'-P energy: -38.458 bonds (distance) P-C4' energy: -38.069 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -29.978 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: 173 Temperature: 1.350000 Total energy: -192.486010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.486010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.486010 (E_RNA) where: Base-Base interactions energy: -65.513 where: short stacking energy: -59.169 Base-Backbone interact. energy: -0.452 local terms energy: -126.520560 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: 8.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -796.208263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.208263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.208263 (E_RNA) where: Base-Base interactions energy: -566.275 where: short stacking energy: -237.964 Base-Backbone interact. energy: 2.081 local terms energy: -232.014584 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -29.482 tors. eta vs tors. theta energy: -64.888 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: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -784.948232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.948232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.948232 (E_RNA) where: Base-Base interactions energy: -541.858 where: short stacking energy: -213.626 Base-Backbone interact. energy: -1.670 local terms energy: -241.420482 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -49.681 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -65.976 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: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -735.443670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.443670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.443670 (E_RNA) where: Base-Base interactions energy: -511.267 where: short stacking energy: -191.878 Base-Backbone interact. energy: 0.569 local terms energy: -224.745267 where: bonds (distance) C4'-P energy: -39.718 bonds (distance) P-C4' energy: -45.367 flat angles C4'-P-C4' energy: -50.603 flat angles P-C4'-P energy: -36.416 tors. eta vs tors. theta energy: -52.641 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: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -744.072155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.072155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.072155 (E_RNA) where: Base-Base interactions energy: -515.119 where: short stacking energy: -205.203 Base-Backbone interact. energy: -0.686 local terms energy: -228.266810 where: bonds (distance) C4'-P energy: -45.084 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -59.841 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: 174 Temperature: 1.100000 Total energy: -602.309320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.309320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.309320 (E_RNA) where: Base-Base interactions energy: -408.385 where: short stacking energy: -185.838 Base-Backbone interact. energy: -1.052 local terms energy: -192.871971 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -22.350 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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -590.770539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.770539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.770539 (E_RNA) where: Base-Base interactions energy: -375.196 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.962 local terms energy: -214.612816 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -48.048 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: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -542.469440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.469440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.469440 (E_RNA) where: Base-Base interactions energy: -350.087 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.984 local terms energy: -191.399060 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -40.935 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: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -379.676548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.676548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.676548 (E_RNA) where: Base-Base interactions energy: -204.552 where: short stacking energy: -99.979 Base-Backbone interact. energy: -0.324 local terms energy: -174.800980 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -48.725 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -21.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -400.259257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.259257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.259257 (E_RNA) where: Base-Base interactions energy: -242.033 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.800 local terms energy: -157.426316 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -40.445 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -16.057 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: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -218.861943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.861943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.861943 (E_RNA) where: Base-Base interactions energy: -81.048 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.532 local terms energy: -137.282359 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: 1.459 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: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -791.650047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.650047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.650047 (E_RNA) where: Base-Base interactions energy: -551.619 where: short stacking energy: -222.299 Base-Backbone interact. energy: 1.586 local terms energy: -241.616401 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -48.074 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -65.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -754.663946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.663946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.663946 (E_RNA) where: Base-Base interactions energy: -520.952 where: short stacking energy: -209.890 Base-Backbone interact. energy: 1.149 local terms energy: -234.860861 where: bonds (distance) C4'-P energy: -49.451 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -776.426962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.426962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.426962 (E_RNA) where: Base-Base interactions energy: -543.741 where: short stacking energy: -210.091 Base-Backbone interact. energy: -0.886 local terms energy: -231.800357 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -59.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -723.396899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.396899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.396899 (E_RNA) where: Base-Base interactions energy: -509.142 where: short stacking energy: -194.849 Base-Backbone interact. energy: -0.711 local terms energy: -213.543809 where: bonds (distance) C4'-P energy: -36.713 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -59.051 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: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -622.568912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.568912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.568912 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -185.154 Base-Backbone interact. energy: -0.415 local terms energy: -203.641515 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -570.423260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.423260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.423260 (E_RNA) where: Base-Base interactions energy: -363.899 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.548 local terms energy: -205.976630 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -45.974 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -521.978326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.978326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.978326 (E_RNA) where: Base-Base interactions energy: -325.988 where: short stacking energy: -153.706 Base-Backbone interact. energy: -1.400 local terms energy: -194.591257 where: bonds (distance) C4'-P energy: -49.884 bonds (distance) P-C4' energy: -39.940 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -41.522 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: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -413.603828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.603828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.603828 (E_RNA) where: Base-Base interactions energy: -252.097 where: short stacking energy: -112.360 Base-Backbone interact. energy: -1.191 local terms energy: -160.315523 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -21.276 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: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -340.828956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.828956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.828956 (E_RNA) where: Base-Base interactions energy: -186.384 where: short stacking energy: -105.327 Base-Backbone interact. energy: -1.696 local terms energy: -152.748464 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -43.896 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -199.632252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.632252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.632252 (E_RNA) where: Base-Base interactions energy: -90.029 where: short stacking energy: -64.921 Base-Backbone interact. energy: 2.294 local terms energy: -111.897745 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: 1.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -809.139209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.139209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.139209 (E_RNA) where: Base-Base interactions energy: -552.861 where: short stacking energy: -231.615 Base-Backbone interact. energy: 0.195 local terms energy: -256.473131 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -66.157 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: 176 Temperature: 0.950000 Total energy: -752.225132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.225132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.225132 (E_RNA) where: Base-Base interactions energy: -530.620 where: short stacking energy: -203.415 Base-Backbone interact. energy: -1.038 local terms energy: -220.566988 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -765.099727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.099727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.099727 (E_RNA) where: Base-Base interactions energy: -530.632 where: short stacking energy: -215.253 Base-Backbone interact. energy: -2.187 local terms energy: -232.281084 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -52.722 flat angles C4'-P-C4' energy: -45.856 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -62.521 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: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -712.087533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.087533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.087533 (E_RNA) where: Base-Base interactions energy: -506.226 where: short stacking energy: -195.521 Base-Backbone interact. energy: -2.255 local terms energy: -203.606868 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -644.652446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.652446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.652446 (E_RNA) where: Base-Base interactions energy: -445.205 where: short stacking energy: -197.388 Base-Backbone interact. energy: 3.783 local terms energy: -203.230531 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -29.176 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -551.541083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.541083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.541083 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -163.667 Base-Backbone interact. energy: 1.666 local terms energy: -190.720409 where: bonds (distance) C4'-P energy: -36.785 bonds (distance) P-C4' energy: -37.513 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -33.490 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: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -529.549173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.549173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.549173 (E_RNA) where: Base-Base interactions energy: -344.824 where: short stacking energy: -165.338 Base-Backbone interact. energy: 0.693 local terms energy: -185.418482 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -42.622 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: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -471.034966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.034966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.034966 (E_RNA) where: Base-Base interactions energy: -310.352 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.174 local terms energy: -160.509709 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -26.024 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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -320.700097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.700097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.700097 (E_RNA) where: Base-Base interactions energy: -168.196 where: short stacking energy: -91.690 Base-Backbone interact. energy: 0.803 local terms energy: -153.306301 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -47.326 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -8.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -215.006660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.006660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.006660 (E_RNA) where: Base-Base interactions energy: -63.501 where: short stacking energy: -50.797 Base-Backbone interact. energy: 2.090 local terms energy: -153.595464 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -39.741 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -806.051697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.051697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.051697 (E_RNA) where: Base-Base interactions energy: -563.707 where: short stacking energy: -237.080 Base-Backbone interact. energy: 2.069 local terms energy: -244.413836 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -52.613 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -66.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -811.143062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.143062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.143062 (E_RNA) where: Base-Base interactions energy: -579.851 where: short stacking energy: -228.362 Base-Backbone interact. energy: -2.081 local terms energy: -229.211061 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -48.652 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -66.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -747.748072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.748072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.748072 (E_RNA) where: Base-Base interactions energy: -507.849 where: short stacking energy: -222.898 Base-Backbone interact. energy: -1.234 local terms energy: -238.664333 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -730.322946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.322946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.322946 (E_RNA) where: Base-Base interactions energy: -507.578 where: short stacking energy: -216.132 Base-Backbone interact. energy: -1.303 local terms energy: -221.442065 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -68.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -654.851366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.851366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.851366 (E_RNA) where: Base-Base interactions energy: -438.733 where: short stacking energy: -180.311 Base-Backbone interact. energy: -1.303 local terms energy: -214.814924 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -551.520546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.520546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.520546 (E_RNA) where: Base-Base interactions energy: -356.770 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.706 local terms energy: -194.044530 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -40.535 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: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -541.317651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.317651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.317651 (E_RNA) where: Base-Base interactions energy: -351.854 where: short stacking energy: -164.078 Base-Backbone interact. energy: 1.045 local terms energy: -190.509011 where: bonds (distance) C4'-P energy: -33.197 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -41.283 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: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -521.138669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.138669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.138669 (E_RNA) where: Base-Base interactions energy: -348.573 where: short stacking energy: -168.685 Base-Backbone interact. energy: -0.732 local terms energy: -171.833583 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -40.862 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: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -318.493221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.493221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.493221 (E_RNA) where: Base-Base interactions energy: -176.241 where: short stacking energy: -90.701 Base-Backbone interact. energy: 4.042 local terms energy: -146.294470 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -195.121456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.121456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.121456 (E_RNA) where: Base-Base interactions energy: -67.951 where: short stacking energy: -59.147 Base-Backbone interact. energy: -0.617 local terms energy: -126.553559 where: bonds (distance) C4'-P energy: -36.311 bonds (distance) P-C4' energy: -51.372 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: 7.324 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: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -830.541938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.541938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.541938 (E_RNA) where: Base-Base interactions energy: -583.475 where: short stacking energy: -227.978 Base-Backbone interact. energy: -2.230 local terms energy: -244.837236 where: bonds (distance) C4'-P energy: -48.055 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -49.629 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -65.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -786.665516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.665516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.665516 (E_RNA) where: Base-Base interactions energy: -554.434 where: short stacking energy: -244.132 Base-Backbone interact. energy: 0.780 local terms energy: -233.011593 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -67.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -748.453203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.453203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.453203 (E_RNA) where: Base-Base interactions energy: -501.954 where: short stacking energy: -218.919 Base-Backbone interact. energy: -0.648 local terms energy: -245.851303 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -53.542 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -69.469 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: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -734.134727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.134727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.134727 (E_RNA) where: Base-Base interactions energy: -501.784 where: short stacking energy: -214.956 Base-Backbone interact. energy: -0.505 local terms energy: -231.845231 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -50.496 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -55.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -609.926700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.926700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.926700 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -160.584 Base-Backbone interact. energy: -0.816 local terms energy: -195.097683 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -38.247 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: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -557.161066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.161066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.161066 (E_RNA) where: Base-Base interactions energy: -366.469 where: short stacking energy: -169.743 Base-Backbone interact. energy: 0.587 local terms energy: -191.279430 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -47.226 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: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -501.135630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.135630 (E_RNA) where: Base-Base interactions energy: -316.799 where: short stacking energy: -144.518 Base-Backbone interact. energy: 1.673 local terms energy: -186.010084 where: bonds (distance) C4'-P energy: -42.831 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -510.396736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.396736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.396736 (E_RNA) where: Base-Base interactions energy: -333.042 where: short stacking energy: -154.949 Base-Backbone interact. energy: -0.943 local terms energy: -176.411765 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -35.748 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: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -321.923095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.923095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.923095 (E_RNA) where: Base-Base interactions energy: -174.056 where: short stacking energy: -94.560 Base-Backbone interact. energy: -1.705 local terms energy: -146.162126 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -9.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -216.558928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.558928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.558928 (E_RNA) where: Base-Base interactions energy: -101.872 where: short stacking energy: -67.777 Base-Backbone interact. energy: 1.093 local terms energy: -115.780537 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: 14.700 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: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -823.852339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.852339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.852339 (E_RNA) where: Base-Base interactions energy: -578.422 where: short stacking energy: -237.731 Base-Backbone interact. energy: -2.061 local terms energy: -243.369775 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -55.315 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -67.065 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: 5 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -792.729606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.729606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.729606 (E_RNA) where: Base-Base interactions energy: -554.867 where: short stacking energy: -236.674 Base-Backbone interact. energy: 2.027 local terms energy: -239.890179 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -72.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -747.236810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.236810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.236810 (E_RNA) where: Base-Base interactions energy: -501.780 where: short stacking energy: -219.853 Base-Backbone interact. energy: 2.421 local terms energy: -247.877648 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -70.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -731.461561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.461561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.461561 (E_RNA) where: Base-Base interactions energy: -503.476 where: short stacking energy: -206.328 Base-Backbone interact. energy: -0.623 local terms energy: -227.362984 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -38.043 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -65.497 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: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -602.252847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.252847 (E_RNA) where: Base-Base interactions energy: -415.330 where: short stacking energy: -177.762 Base-Backbone interact. energy: -0.764 local terms energy: -186.158642 where: bonds (distance) C4'-P energy: -45.093 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -581.355428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.355428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.355428 (E_RNA) where: Base-Base interactions energy: -385.087 where: short stacking energy: -175.318 Base-Backbone interact. energy: -0.764 local terms energy: -195.504523 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -45.885 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -43.702 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: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -475.888655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.888655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.888655 (E_RNA) where: Base-Base interactions energy: -310.359 where: short stacking energy: -143.179 Base-Backbone interact. energy: -0.755 local terms energy: -164.773860 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -35.119 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -496.052957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.052957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.052957 (E_RNA) where: Base-Base interactions energy: -313.051 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.688 local terms energy: -182.314192 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -297.962440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.962440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.962440 (E_RNA) where: Base-Base interactions energy: -151.437 where: short stacking energy: -86.638 Base-Backbone interact. energy: -1.374 local terms energy: -145.151320 where: bonds (distance) C4'-P energy: -40.888 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -196.696750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.696750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.696750 (E_RNA) where: Base-Base interactions energy: -77.527 where: short stacking energy: -61.183 Base-Backbone interact. energy: 1.317 local terms energy: -120.486197 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: 5.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -824.618235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.618235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.618235 (E_RNA) where: Base-Base interactions energy: -568.299 where: short stacking energy: -244.022 Base-Backbone interact. energy: -0.825 local terms energy: -255.493619 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -31.609 tors. eta vs tors. theta energy: -75.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -816.625668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.625668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.625668 (E_RNA) where: Base-Base interactions energy: -583.824 where: short stacking energy: -236.432 Base-Backbone interact. energy: -1.288 local terms energy: -231.513465 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -53.737 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -67.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -767.923353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.923353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.923353 (E_RNA) where: Base-Base interactions energy: -536.935 where: short stacking energy: -224.699 Base-Backbone interact. energy: -0.148 local terms energy: -230.840379 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -39.210 flat angles C4'-P-C4' energy: -52.921 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -65.828 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -731.405893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.405893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.405893 (E_RNA) where: Base-Base interactions energy: -518.017 where: short stacking energy: -207.190 Base-Backbone interact. energy: 1.101 local terms energy: -214.489248 where: bonds (distance) C4'-P energy: -38.305 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -66.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -612.659076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.659076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.659076 (E_RNA) where: Base-Base interactions energy: -416.084 where: short stacking energy: -170.586 Base-Backbone interact. energy: 2.944 local terms energy: -199.518888 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -43.911 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: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -601.742768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.742768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.742768 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.885 local terms energy: -191.254312 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -44.089 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -464.087696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.087696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.087696 (E_RNA) where: Base-Base interactions energy: -289.585 where: short stacking energy: -144.333 Base-Backbone interact. energy: -1.220 local terms energy: -173.282918 where: bonds (distance) C4'-P energy: -36.582 bonds (distance) P-C4' energy: -46.049 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -483.440198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.440198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.440198 (E_RNA) where: Base-Base interactions energy: -309.465 where: short stacking energy: -134.531 Base-Backbone interact. energy: -0.644 local terms energy: -173.331387 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -39.334 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -29.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -216.115239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.115239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.115239 (E_RNA) where: Base-Base interactions energy: -94.177 where: short stacking energy: -72.796 Base-Backbone interact. energy: -0.600 local terms energy: -121.338373 where: bonds (distance) C4'-P energy: -35.291 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -285.150662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.150662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.150662 (E_RNA) where: Base-Base interactions energy: -156.812 where: short stacking energy: -86.910 Base-Backbone interact. energy: 0.003 local terms energy: -128.341870 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: 1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -804.505554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.505554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.505554 (E_RNA) where: Base-Base interactions energy: -549.527 where: short stacking energy: -235.390 Base-Backbone interact. energy: -0.484 local terms energy: -254.494515 where: bonds (distance) C4'-P energy: -51.652 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -46.490 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -71.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -791.589680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.589680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.589680 (E_RNA) where: Base-Base interactions energy: -554.579 where: short stacking energy: -219.866 Base-Backbone interact. energy: -0.899 local terms energy: -236.111307 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -66.141 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: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -764.780931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.780931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.780931 (E_RNA) where: Base-Base interactions energy: -533.353 where: short stacking energy: -225.598 Base-Backbone interact. energy: -2.116 local terms energy: -229.312057 where: bonds (distance) C4'-P energy: -42.033 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -726.112942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.112942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.112942 (E_RNA) where: Base-Base interactions energy: -498.218 where: short stacking energy: -202.038 Base-Backbone interact. energy: -1.270 local terms energy: -226.624265 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -50.361 flat angles C4'-P-C4' energy: -47.171 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -66.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -627.400872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.400872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.400872 (E_RNA) where: Base-Base interactions energy: -428.735 where: short stacking energy: -169.598 Base-Backbone interact. energy: 1.546 local terms energy: -200.211259 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -51.415 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -44.195 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: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -559.462521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.462521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462521 (E_RNA) where: Base-Base interactions energy: -358.825 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.499 local terms energy: -200.138667 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -43.691 flat angles C4'-P-C4' energy: -44.062 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -467.498174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.498174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.498174 (E_RNA) where: Base-Base interactions energy: -295.231 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.258 local terms energy: -172.008930 where: bonds (distance) C4'-P energy: -36.112 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -490.910991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.910991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910991 (E_RNA) where: Base-Base interactions energy: -313.548 where: short stacking energy: -142.637 Base-Backbone interact. energy: 1.978 local terms energy: -179.340936 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -29.879 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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -234.809089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.809089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.809089 (E_RNA) where: Base-Base interactions energy: -113.446 where: short stacking energy: -75.126 Base-Backbone interact. energy: 2.195 local terms energy: -123.558193 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -12.130 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: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -280.803030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.803030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.803030 (E_RNA) where: Base-Base interactions energy: -150.468 where: short stacking energy: -81.041 Base-Backbone interact. energy: -0.868 local terms energy: -129.466599 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: 1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -806.329994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.329994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.329994 (E_RNA) where: Base-Base interactions energy: -559.613 where: short stacking energy: -246.119 Base-Backbone interact. energy: -0.421 local terms energy: -246.295407 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -35.902 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: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -800.011048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.011048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.011048 (E_RNA) where: Base-Base interactions energy: -564.927 where: short stacking energy: -230.150 Base-Backbone interact. energy: 4.049 local terms energy: -239.133769 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -66.241 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: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -788.378155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.378155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.378155 (E_RNA) where: Base-Base interactions energy: -549.047 where: short stacking energy: -227.986 Base-Backbone interact. energy: -1.657 local terms energy: -237.674568 where: bonds (distance) C4'-P energy: -37.757 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -33.239 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -730.410761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.410761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.410761 (E_RNA) where: Base-Base interactions energy: -506.295 where: short stacking energy: -211.989 Base-Backbone interact. energy: 1.105 local terms energy: -225.220878 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -65.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -598.333557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.333557 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -177.077 Base-Backbone interact. energy: 1.216 local terms energy: -206.620537 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -574.684469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.684469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.684469 (E_RNA) where: Base-Base interactions energy: -389.864 where: short stacking energy: -148.232 Base-Backbone interact. energy: -2.292 local terms energy: -182.527831 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -48.292 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -28.957 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: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -536.973706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.973706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.973706 (E_RNA) where: Base-Base interactions energy: -343.067 where: short stacking energy: -159.450 Base-Backbone interact. energy: -1.239 local terms energy: -192.668246 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -39.717 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: 8, replica: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -462.074769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.074769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.074769 (E_RNA) where: Base-Base interactions energy: -308.623 where: short stacking energy: -135.450 Base-Backbone interact. energy: -0.157 local terms energy: -153.295328 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -35.211 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -18.336 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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -320.688307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.688307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.688307 (E_RNA) where: Base-Base interactions energy: -166.974 where: short stacking energy: -104.820 Base-Backbone interact. energy: 0.960 local terms energy: -154.674357 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -192.032440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.032440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.032440 (E_RNA) where: Base-Base interactions energy: -66.362 where: short stacking energy: -45.874 Base-Backbone interact. energy: -1.746 local terms energy: -123.924402 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -35.933 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: 11.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -807.174259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.174259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.174259 (E_RNA) where: Base-Base interactions energy: -544.475 where: short stacking energy: -236.400 Base-Backbone interact. energy: -0.582 local terms energy: -262.116993 where: bonds (distance) C4'-P energy: -49.567 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -73.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -804.514635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.514635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.514635 (E_RNA) where: Base-Base interactions energy: -559.152 where: short stacking energy: -212.729 Base-Backbone interact. energy: -2.364 local terms energy: -242.998774 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -62.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -785.324043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.324043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.324043 (E_RNA) where: Base-Base interactions energy: -536.598 where: short stacking energy: -229.089 Base-Backbone interact. energy: -2.231 local terms energy: -246.495316 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -722.553821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.553821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.553821 (E_RNA) where: Base-Base interactions energy: -493.712 where: short stacking energy: -196.889 Base-Backbone interact. energy: 0.944 local terms energy: -229.786516 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -32.606 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: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -602.113651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.113651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.113651 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -180.759 Base-Backbone interact. energy: 0.108 local terms energy: -200.669807 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -43.681 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: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -572.182619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.182619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.182619 (E_RNA) where: Base-Base interactions energy: -375.194 where: short stacking energy: -162.659 Base-Backbone interact. energy: 0.185 local terms energy: -197.173802 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -47.225 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -553.612093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.612093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612093 (E_RNA) where: Base-Base interactions energy: -361.309 where: short stacking energy: -162.892 Base-Backbone interact. energy: -1.435 local terms energy: -190.868038 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -496.849683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.849683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.849683 (E_RNA) where: Base-Base interactions energy: -312.175 where: short stacking energy: -145.874 Base-Backbone interact. energy: -0.841 local terms energy: -183.833839 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -316.296314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.296314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.296314 (E_RNA) where: Base-Base interactions energy: -171.274 where: short stacking energy: -93.823 Base-Backbone interact. energy: 1.384 local terms energy: -146.405625 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -12.244 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: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -212.980339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.980339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.980339 (E_RNA) where: Base-Base interactions energy: -74.060 where: short stacking energy: -49.543 Base-Backbone interact. energy: -0.417 local terms energy: -138.503673 where: bonds (distance) C4'-P energy: -45.759 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -13.523 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: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -825.049540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.049540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.049540 (E_RNA) where: Base-Base interactions energy: -568.784 where: short stacking energy: -222.377 Base-Backbone interact. energy: -1.841 local terms energy: -254.424124 where: bonds (distance) C4'-P energy: -53.398 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -64.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -790.889761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.889761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.889761 (E_RNA) where: Base-Base interactions energy: -546.679 where: short stacking energy: -227.908 Base-Backbone interact. energy: -0.584 local terms energy: -243.626945 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -68.052 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: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -785.028647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.028647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.028647 (E_RNA) where: Base-Base interactions energy: -551.818 where: short stacking energy: -233.262 Base-Backbone interact. energy: 2.110 local terms energy: -235.320666 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -66.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -716.902044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.902044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.902044 (E_RNA) where: Base-Base interactions energy: -480.110 where: short stacking energy: -196.282 Base-Backbone interact. energy: -0.597 local terms energy: -236.194914 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -59.351 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: 184 Temperature: 1.100000 Total energy: -582.762706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.762706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762706 (E_RNA) where: Base-Base interactions energy: -385.644 where: short stacking energy: -171.365 Base-Backbone interact. energy: 1.934 local terms energy: -199.052274 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -42.010 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -622.046093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.046093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.046093 (E_RNA) where: Base-Base interactions energy: -414.722 where: short stacking energy: -186.027 Base-Backbone interact. energy: -0.212 local terms energy: -207.111586 where: bonds (distance) C4'-P energy: -38.521 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -52.993 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -528.274224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.274224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.274224 (E_RNA) where: Base-Base interactions energy: -339.472 where: short stacking energy: -147.956 Base-Backbone interact. energy: -0.907 local terms energy: -187.894885 where: bonds (distance) C4'-P energy: -45.908 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -480.658525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.658525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.658525 (E_RNA) where: Base-Base interactions energy: -307.220 where: short stacking energy: -153.818 Base-Backbone interact. energy: -1.027 local terms energy: -172.411065 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -41.455 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -320.497716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.497716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.497716 (E_RNA) where: Base-Base interactions energy: -159.853 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.844 local terms energy: -159.800327 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -29.403 tors. eta vs tors. theta energy: -19.104 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: 10, replica: 4 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -224.116734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.116734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.116734 (E_RNA) where: Base-Base interactions energy: -101.396 where: short stacking energy: -77.262 Base-Backbone interact. energy: -1.759 local terms energy: -120.962092 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -824.327418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.327418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.327418 (E_RNA) where: Base-Base interactions energy: -575.296 where: short stacking energy: -218.842 Base-Backbone interact. energy: -0.383 local terms energy: -248.648291 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -49.982 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -816.366116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.366116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.366116 (E_RNA) where: Base-Base interactions energy: -571.619 where: short stacking energy: -244.232 Base-Backbone interact. energy: -1.233 local terms energy: -243.514088 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -50.222 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -69.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -759.044123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.044123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.044123 (E_RNA) where: Base-Base interactions energy: -541.000 where: short stacking energy: -219.771 Base-Backbone interact. energy: -1.807 local terms energy: -216.237338 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -59.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -725.559381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.559381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.559381 (E_RNA) where: Base-Base interactions energy: -526.340 where: short stacking energy: -211.902 Base-Backbone interact. energy: -0.443 local terms energy: -198.776840 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -41.680 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -59.859 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: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -559.885634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.885634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.885634 (E_RNA) where: Base-Base interactions energy: -384.533 where: short stacking energy: -159.769 Base-Backbone interact. energy: -2.936 local terms energy: -172.417397 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -39.087 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -592.667781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.667781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.667781 (E_RNA) where: Base-Base interactions energy: -395.227 where: short stacking energy: -177.431 Base-Backbone interact. energy: -1.095 local terms energy: -196.346445 where: bonds (distance) C4'-P energy: -47.180 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -40.299 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -522.274554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.274554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.274554 (E_RNA) where: Base-Base interactions energy: -353.545 where: short stacking energy: -165.088 Base-Backbone interact. energy: 0.460 local terms energy: -169.189789 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -19.098 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: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -463.011715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.011715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.011715 (E_RNA) where: Base-Base interactions energy: -289.267 where: short stacking energy: -126.774 Base-Backbone interact. energy: 0.821 local terms energy: -174.565779 where: bonds (distance) C4'-P energy: -39.200 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: -23.208 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: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -301.894295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.894295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.894295 (E_RNA) where: Base-Base interactions energy: -159.371 where: short stacking energy: -96.097 Base-Backbone interact. energy: -1.806 local terms energy: -140.717680 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: 3.705 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: 10, replica: 4 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -237.362484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.362484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.362484 (E_RNA) where: Base-Base interactions energy: -110.749 where: short stacking energy: -69.591 Base-Backbone interact. energy: -0.396 local terms energy: -126.217710 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -0.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -823.697387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.697387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.697387 (E_RNA) where: Base-Base interactions energy: -580.305 where: short stacking energy: -231.096 Base-Backbone interact. energy: -3.373 local terms energy: -240.019914 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -53.191 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -67.761 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -793.123414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.123414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.123414 (E_RNA) where: Base-Base interactions energy: -552.213 where: short stacking energy: -236.395 Base-Backbone interact. energy: -0.081 local terms energy: -240.829463 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -30.201 tors. eta vs tors. theta energy: -66.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -769.299556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.299556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.299556 (E_RNA) where: Base-Base interactions energy: -530.274 where: short stacking energy: -215.125 Base-Backbone interact. energy: -0.312 local terms energy: -238.713366 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -39.897 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -63.714 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -712.548562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.548562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.548562 (E_RNA) where: Base-Base interactions energy: -482.405 where: short stacking energy: -194.864 Base-Backbone interact. energy: 0.035 local terms energy: -230.178198 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -63.118 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: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -581.385610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.385610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.385610 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -169.330 Base-Backbone interact. energy: 0.955 local terms energy: -200.186424 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -565.207809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.207809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.207809 (E_RNA) where: Base-Base interactions energy: -373.408 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.283 local terms energy: -191.516649 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -29.771 tors. eta vs tors. theta energy: -39.041 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -535.205692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.205692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.205692 (E_RNA) where: Base-Base interactions energy: -345.609 where: short stacking energy: -146.501 Base-Backbone interact. energy: 0.105 local terms energy: -189.701349 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -464.094348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.094348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.094348 (E_RNA) where: Base-Base interactions energy: -293.452 where: short stacking energy: -136.790 Base-Backbone interact. energy: 1.811 local terms energy: -172.452762 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -304.445544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.445544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.445544 (E_RNA) where: Base-Base interactions energy: -165.386 where: short stacking energy: -94.510 Base-Backbone interact. energy: -0.752 local terms energy: -138.306585 where: bonds (distance) C4'-P energy: -33.778 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -235.200590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.200590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.200590 (E_RNA) where: Base-Base interactions energy: -101.033 where: short stacking energy: -72.169 Base-Backbone interact. energy: 0.921 local terms energy: -135.088780 where: bonds (distance) C4'-P energy: -40.309 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -827.068544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.068544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.068544 (E_RNA) where: Base-Base interactions energy: -594.956 where: short stacking energy: -236.572 Base-Backbone interact. energy: -1.599 local terms energy: -230.513745 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -67.505 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: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -792.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.363075 (E_RNA) where: Base-Base interactions energy: -552.259 where: short stacking energy: -237.760 Base-Backbone interact. energy: 1.998 local terms energy: -242.102191 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -55.634 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -67.715 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: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -789.816843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.816843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.816843 (E_RNA) where: Base-Base interactions energy: -539.682 where: short stacking energy: -236.543 Base-Backbone interact. energy: -1.413 local terms energy: -248.721342 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -54.872 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -75.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -711.421737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.421737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.421737 (E_RNA) where: Base-Base interactions energy: -496.676 where: short stacking energy: -200.986 Base-Backbone interact. energy: -1.186 local terms energy: -213.559296 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -56.425 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -597.138091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.138091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.138091 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -187.592 Base-Backbone interact. energy: -2.994 local terms energy: -202.424671 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -569.581675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.581675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581675 (E_RNA) where: Base-Base interactions energy: -367.037 where: short stacking energy: -153.957 Base-Backbone interact. energy: -2.168 local terms energy: -200.376014 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -43.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -503.628718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.628718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.628718 (E_RNA) where: Base-Base interactions energy: -322.616 where: short stacking energy: -157.083 Base-Backbone interact. energy: 1.245 local terms energy: -182.257600 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -34.152 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -490.312976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.312976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.312976 (E_RNA) where: Base-Base interactions energy: -311.647 where: short stacking energy: -129.304 Base-Backbone interact. energy: -0.918 local terms energy: -177.748311 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -321.503274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.503274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.503274 (E_RNA) where: Base-Base interactions energy: -174.179 where: short stacking energy: -103.996 Base-Backbone interact. energy: 2.603 local terms energy: -149.927052 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -210.659933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.659933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.659933 (E_RNA) where: Base-Base interactions energy: -88.578 where: short stacking energy: -65.065 Base-Backbone interact. energy: -0.386 local terms energy: -121.695701 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -44.190 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: 8.278 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -820.696422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.696422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.696422 (E_RNA) where: Base-Base interactions energy: -593.504 where: short stacking energy: -237.969 Base-Backbone interact. energy: -0.387 local terms energy: -226.806068 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -817.987330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.987330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.987330 (E_RNA) where: Base-Base interactions energy: -578.315 where: short stacking energy: -234.174 Base-Backbone interact. energy: -1.918 local terms energy: -237.754744 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -39.495 flat angles C4'-P-C4' energy: -56.971 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -69.327 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: 188 Temperature: 1.000000 Total energy: -778.102120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.102120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.102120 (E_RNA) where: Base-Base interactions energy: -546.230 where: short stacking energy: -223.954 Base-Backbone interact. energy: -0.544 local terms energy: -231.327631 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -45.340 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -711.311406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.311406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.311406 (E_RNA) where: Base-Base interactions energy: -487.024 where: short stacking energy: -216.268 Base-Backbone interact. energy: -1.480 local terms energy: -222.807824 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -62.246 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -592.847614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.847614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.847614 (E_RNA) where: Base-Base interactions energy: -401.727 where: short stacking energy: -175.512 Base-Backbone interact. energy: -1.516 local terms energy: -189.605167 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -35.647 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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -550.572536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.572536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.572536 (E_RNA) where: Base-Base interactions energy: -353.783 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.236 local terms energy: -196.553432 where: bonds (distance) C4'-P energy: -34.053 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -30.660 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -509.629449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.629449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.629449 (E_RNA) where: Base-Base interactions energy: -321.080 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.474 local terms energy: -188.075363 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -35.425 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: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -482.583119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.583119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.583119 (E_RNA) where: Base-Base interactions energy: -326.975 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.921 local terms energy: -154.687535 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -329.500625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.500625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.500625 (E_RNA) where: Base-Base interactions energy: -181.832 where: short stacking energy: -75.118 Base-Backbone interact. energy: -1.460 local terms energy: -146.208848 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: 0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -218.983196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.983196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.983196 (E_RNA) where: Base-Base interactions energy: -91.930 where: short stacking energy: -52.371 Base-Backbone interact. energy: -2.325 local terms energy: -124.728352 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: 6.792 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -829.050889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.050889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.050889 (E_RNA) where: Base-Base interactions energy: -579.563 where: short stacking energy: -234.448 Base-Backbone interact. energy: -0.879 local terms energy: -248.608295 where: bonds (distance) C4'-P energy: -44.748 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -68.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -784.721610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.721610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.721610 (E_RNA) where: Base-Base interactions energy: -548.500 where: short stacking energy: -233.226 Base-Backbone interact. energy: 0.164 local terms energy: -236.386058 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -48.528 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -63.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -787.697848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.697848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.697848 (E_RNA) where: Base-Base interactions energy: -551.933 where: short stacking energy: -238.310 Base-Backbone interact. energy: -0.699 local terms energy: -235.065817 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -68.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -734.045475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.045475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.045475 (E_RNA) where: Base-Base interactions energy: -509.865 where: short stacking energy: -216.728 Base-Backbone interact. energy: -0.418 local terms energy: -223.762575 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -55.979 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -62.791 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: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -577.271417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.271417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271417 (E_RNA) where: Base-Base interactions energy: -400.396 where: short stacking energy: -164.819 Base-Backbone interact. energy: 2.121 local terms energy: -178.996858 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -44.885 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -34.390 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: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -564.657808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.657808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.657808 (E_RNA) where: Base-Base interactions energy: -375.699 where: short stacking energy: -190.438 Base-Backbone interact. energy: -0.156 local terms energy: -188.803394 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -50.212 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -37.818 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: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -511.986850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.986850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.986850 (E_RNA) where: Base-Base interactions energy: -332.131 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.214 local terms energy: -179.641641 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -49.907 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -471.935588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.935588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.935588 (E_RNA) where: Base-Base interactions energy: -299.773 where: short stacking energy: -143.982 Base-Backbone interact. energy: -0.527 local terms energy: -171.635270 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -304.223145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.223145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.223145 (E_RNA) where: Base-Base interactions energy: -167.405 where: short stacking energy: -91.100 Base-Backbone interact. energy: 5.183 local terms energy: -142.001645 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -36.382 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -8.119 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: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -251.904238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.904238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.904238 (E_RNA) where: Base-Base interactions energy: -133.110 where: short stacking energy: -80.352 Base-Backbone interact. energy: 5.510 local terms energy: -124.304630 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -4.158 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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -800.687843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.687843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.687843 (E_RNA) where: Base-Base interactions energy: -565.106 where: short stacking energy: -226.028 Base-Backbone interact. energy: -0.577 local terms energy: -235.004991 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -51.756 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -71.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -793.376514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.376514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.376514 (E_RNA) where: Base-Base interactions energy: -562.759 where: short stacking energy: -215.817 Base-Backbone interact. energy: -1.345 local terms energy: -229.271924 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -52.565 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -56.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -789.282970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.282970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.282970 (E_RNA) where: Base-Base interactions energy: -555.340 where: short stacking energy: -232.447 Base-Backbone interact. energy: -1.199 local terms energy: -232.743590 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -64.057 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: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -708.966808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.966808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.966808 (E_RNA) where: Base-Base interactions energy: -493.533 where: short stacking energy: -220.269 Base-Backbone interact. energy: -1.204 local terms energy: -214.229410 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -32.895 tors. eta vs tors. theta energy: -58.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -591.436543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.436543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.436543 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -185.447 Base-Backbone interact. energy: 1.300 local terms energy: -201.647964 where: bonds (distance) C4'-P energy: -35.580 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -39.887 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -564.626122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.626122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.626122 (E_RNA) where: Base-Base interactions energy: -387.137 where: short stacking energy: -148.086 Base-Backbone interact. energy: -1.314 local terms energy: -176.174975 where: bonds (distance) C4'-P energy: -42.772 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -27.381 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: 190 Temperature: 1.200000 Total energy: -545.158421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.158421 (E_RNA) where: Base-Base interactions energy: -360.086 where: short stacking energy: -170.949 Base-Backbone interact. energy: -0.306 local terms energy: -184.766920 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -47.322 flat angles C4'-P-C4' energy: -37.428 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -40.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -478.578664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.578664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.578664 (E_RNA) where: Base-Base interactions energy: -293.306 where: short stacking energy: -128.094 Base-Backbone interact. energy: -1.293 local terms energy: -183.980290 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -32.002 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: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -318.067382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.067382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.067382 (E_RNA) where: Base-Base interactions energy: -161.221 where: short stacking energy: -104.955 Base-Backbone interact. energy: -0.149 local terms energy: -156.697048 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -16.517 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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -216.250213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.250213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.250213 (E_RNA) where: Base-Base interactions energy: -82.272 where: short stacking energy: -62.193 Base-Backbone interact. energy: -1.147 local terms energy: -132.830995 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: 3.626 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -801.717447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.717447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.717447 (E_RNA) where: Base-Base interactions energy: -556.180 where: short stacking energy: -233.907 Base-Backbone interact. energy: 2.101 local terms energy: -247.638072 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -45.947 flat angles C4'-P-C4' energy: -50.577 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -68.098 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -797.681560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.681560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.681560 (E_RNA) where: Base-Base interactions energy: -555.299 where: short stacking energy: -232.790 Base-Backbone interact. energy: -1.402 local terms energy: -240.980144 where: bonds (distance) C4'-P energy: -51.831 bonds (distance) P-C4' energy: -35.795 flat angles C4'-P-C4' energy: -51.504 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -69.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -776.891101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.891101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.891101 (E_RNA) where: Base-Base interactions energy: -551.462 where: short stacking energy: -215.685 Base-Backbone interact. energy: -1.671 local terms energy: -223.758119 where: bonds (distance) C4'-P energy: -52.045 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -59.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -714.236802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.236802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.236802 (E_RNA) where: Base-Base interactions energy: -497.002 where: short stacking energy: -199.373 Base-Backbone interact. energy: -0.352 local terms energy: -216.882743 where: bonds (distance) C4'-P energy: -41.316 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -608.432480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.432480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.432480 (E_RNA) where: Base-Base interactions energy: -392.988 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.045 local terms energy: -215.399352 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -46.445 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: 6, replica: 2 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -539.767675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.767675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.767675 (E_RNA) where: Base-Base interactions energy: -356.723 where: short stacking energy: -170.395 Base-Backbone interact. energy: 0.244 local terms energy: -183.288724 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -48.673 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -41.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -554.687852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.687852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.687852 (E_RNA) where: Base-Base interactions energy: -358.838 where: short stacking energy: -169.441 Base-Backbone interact. energy: -0.697 local terms energy: -195.152969 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -44.277 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: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -478.348936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.348936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.348936 (E_RNA) where: Base-Base interactions energy: -324.413 where: short stacking energy: -148.119 Base-Backbone interact. energy: -1.101 local terms energy: -152.835576 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -309.538210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.538210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.538210 (E_RNA) where: Base-Base interactions energy: -164.424 where: short stacking energy: -91.403 Base-Backbone interact. energy: -0.373 local terms energy: -144.740907 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -49.624 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -223.025981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.025981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.025981 (E_RNA) where: Base-Base interactions energy: -121.862 where: short stacking energy: -74.655 Base-Backbone interact. energy: -0.146 local terms energy: -101.018075 where: bonds (distance) C4'-P energy: -36.011 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: 8.483 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -812.361294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.361294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.361294 (E_RNA) where: Base-Base interactions energy: -568.983 where: short stacking energy: -245.528 Base-Backbone interact. energy: -1.566 local terms energy: -241.811736 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -54.489 flat angles P-C4'-P energy: -37.718 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -781.611546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.611546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.611546 (E_RNA) where: Base-Base interactions energy: -548.953 where: short stacking energy: -229.313 Base-Backbone interact. energy: -1.629 local terms energy: -231.029134 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -63.667 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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -737.500644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.500644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.500644 (E_RNA) where: Base-Base interactions energy: -501.579 where: short stacking energy: -189.567 Base-Backbone interact. energy: 0.921 local terms energy: -236.842360 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -54.554 flat angles P-C4'-P energy: -30.166 tors. eta vs tors. theta energy: -62.002 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: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -752.979545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.979545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.979545 (E_RNA) where: Base-Base interactions energy: -537.417 where: short stacking energy: -208.284 Base-Backbone interact. energy: 0.089 local terms energy: -215.651402 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -45.164 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -50.460 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -579.211760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.211760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211760 (E_RNA) where: Base-Base interactions energy: -382.070 where: short stacking energy: -179.498 Base-Backbone interact. energy: -0.384 local terms energy: -196.757560 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -46.457 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: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -582.368203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.368203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.368203 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -169.947 Base-Backbone interact. energy: -0.073 local terms energy: -186.906745 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -40.248 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -40.673 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -546.401096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.401096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.401096 (E_RNA) where: Base-Base interactions energy: -352.363 where: short stacking energy: -151.967 Base-Backbone interact. energy: 1.034 local terms energy: -195.072714 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -475.911637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.911637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.911637 (E_RNA) where: Base-Base interactions energy: -295.272 where: short stacking energy: -129.114 Base-Backbone interact. energy: -1.876 local terms energy: -178.763121 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -50.339 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -24.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -305.668830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.668830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.668830 (E_RNA) where: Base-Base interactions energy: -168.083 where: short stacking energy: -104.609 Base-Backbone interact. energy: -0.117 local terms energy: -137.468444 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -36.939 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -6.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -264.874780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.874780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.874780 (E_RNA) where: Base-Base interactions energy: -128.218 where: short stacking energy: -70.379 Base-Backbone interact. energy: -0.786 local terms energy: -135.870652 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -43.152 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -812.864908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.864908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.864908 (E_RNA) where: Base-Base interactions energy: -560.416 where: short stacking energy: -232.525 Base-Backbone interact. energy: -2.900 local terms energy: -249.549184 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -50.424 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -38.992 tors. eta vs tors. theta energy: -65.928 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: 5 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -805.934693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.934693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.934693 (E_RNA) where: Base-Base interactions energy: -553.576 where: short stacking energy: -241.083 Base-Backbone interact. energy: -1.088 local terms energy: -251.270432 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -45.457 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -71.195 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: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -746.090224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.090224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.090224 (E_RNA) where: Base-Base interactions energy: -514.084 where: short stacking energy: -212.851 Base-Backbone interact. energy: -2.787 local terms energy: -229.219264 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -27.272 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: 193 Temperature: 1.050000 Total energy: -752.248845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.248845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.248845 (E_RNA) where: Base-Base interactions energy: -531.157 where: short stacking energy: -211.482 Base-Backbone interact. energy: -0.989 local terms energy: -220.102959 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -59.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -589.829456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.829456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.829456 (E_RNA) where: Base-Base interactions energy: -374.867 where: short stacking energy: -174.232 Base-Backbone interact. energy: -1.093 local terms energy: -213.869886 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -566.724255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.724255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724255 (E_RNA) where: Base-Base interactions energy: -359.896 where: short stacking energy: -170.896 Base-Backbone interact. energy: -0.900 local terms energy: -205.928301 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -41.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -551.355606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.355606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355606 (E_RNA) where: Base-Base interactions energy: -376.552 where: short stacking energy: -132.747 Base-Backbone interact. energy: 1.011 local terms energy: -175.814640 where: bonds (distance) C4'-P energy: -41.582 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -475.749529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.749529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.749529 (E_RNA) where: Base-Base interactions energy: -298.594 where: short stacking energy: -142.185 Base-Backbone interact. energy: 4.239 local terms energy: -181.394382 where: bonds (distance) C4'-P energy: -40.951 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -28.540 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: 9, replica: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -287.229617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.229617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.229617 (E_RNA) where: Base-Base interactions energy: -150.429 where: short stacking energy: -92.285 Base-Backbone interact. energy: -0.232 local terms energy: -136.569223 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -252.795210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.795210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.795210 (E_RNA) where: Base-Base interactions energy: -120.887 where: short stacking energy: -65.261 Base-Backbone interact. energy: 3.150 local terms energy: -135.058303 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -21.352 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -810.050524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.050524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.050524 (E_RNA) where: Base-Base interactions energy: -555.302 where: short stacking energy: -235.537 Base-Backbone interact. energy: 0.338 local terms energy: -255.086816 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -50.753 flat angles C4'-P-C4' energy: -55.007 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -70.206 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: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -796.791709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.791709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.791709 (E_RNA) where: Base-Base interactions energy: -543.043 where: short stacking energy: -223.457 Base-Backbone interact. energy: -0.928 local terms energy: -252.820734 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -51.027 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -740.745499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.745499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.745499 (E_RNA) where: Base-Base interactions energy: -514.799 where: short stacking energy: -221.820 Base-Backbone interact. energy: -2.662 local terms energy: -223.285028 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -38.594 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -69.922 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -728.009341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.009341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.009341 (E_RNA) where: Base-Base interactions energy: -503.664 where: short stacking energy: -205.488 Base-Backbone interact. energy: -1.509 local terms energy: -222.837141 where: bonds (distance) C4'-P energy: -47.345 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -57.042 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: 8 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -596.636554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.636554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636554 (E_RNA) where: Base-Base interactions energy: -390.486 where: short stacking energy: -189.187 Base-Backbone interact. energy: 0.739 local terms energy: -206.889455 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -47.350 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -574.670010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.670010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.670010 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.745 local terms energy: -174.503760 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -37.602 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -553.442791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.442791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442791 (E_RNA) where: Base-Base interactions energy: -373.049 where: short stacking energy: -139.827 Base-Backbone interact. energy: -0.731 local terms energy: -179.662803 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -456.584121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.584121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.584121 (E_RNA) where: Base-Base interactions energy: -280.251 where: short stacking energy: -120.799 Base-Backbone interact. energy: 0.332 local terms energy: -176.664725 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -29.963 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -298.284090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.284090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.284090 (E_RNA) where: Base-Base interactions energy: -138.936 where: short stacking energy: -67.097 Base-Backbone interact. energy: -0.451 local terms energy: -158.897557 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -8.608 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: 194 Temperature: 1.350000 Total energy: -204.086066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.086066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.086066 (E_RNA) where: Base-Base interactions energy: -74.862 where: short stacking energy: -71.455 Base-Backbone interact. energy: -0.918 local terms energy: -128.306322 where: bonds (distance) C4'-P energy: -35.153 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -5.287 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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -815.309800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.309800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.309800 (E_RNA) where: Base-Base interactions energy: -563.683 where: short stacking energy: -234.814 Base-Backbone interact. energy: 0.041 local terms energy: -251.667432 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -38.717 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: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -804.262574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.262574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.262574 (E_RNA) where: Base-Base interactions energy: -555.023 where: short stacking energy: -233.609 Base-Backbone interact. energy: -1.122 local terms energy: -248.116631 where: bonds (distance) C4'-P energy: -46.485 bonds (distance) P-C4' energy: -47.043 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -77.175 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: 7 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -742.048066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.048066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.048066 (E_RNA) where: Base-Base interactions energy: -502.726 where: short stacking energy: -220.462 Base-Backbone interact. energy: -1.852 local terms energy: -237.470119 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -66.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -715.058531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.058531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.058531 (E_RNA) where: Base-Base interactions energy: -497.706 where: short stacking energy: -195.624 Base-Backbone interact. energy: -0.419 local terms energy: -216.933516 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -589.722992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.722992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.722992 (E_RNA) where: Base-Base interactions energy: -376.445 where: short stacking energy: -168.023 Base-Backbone interact. energy: -0.467 local terms energy: -212.811831 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -572.744092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.744092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.744092 (E_RNA) where: Base-Base interactions energy: -384.179 where: short stacking energy: -169.400 Base-Backbone interact. energy: -2.082 local terms energy: -186.483298 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -39.228 flat angles C4'-P-C4' energy: -36.527 flat angles P-C4'-P energy: -29.085 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -544.530748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.530748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.530748 (E_RNA) where: Base-Base interactions energy: -375.818 where: short stacking energy: -141.202 Base-Backbone interact. energy: 2.185 local terms energy: -170.897316 where: bonds (distance) C4'-P energy: -39.751 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -450.899056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.899056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.899056 (E_RNA) where: Base-Base interactions energy: -288.929 where: short stacking energy: -137.014 Base-Backbone interact. energy: -1.280 local terms energy: -160.689726 where: bonds (distance) C4'-P energy: -40.833 bonds (distance) P-C4' energy: -35.719 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -26.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -330.276406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.276406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.276406 (E_RNA) where: Base-Base interactions energy: -176.039 where: short stacking energy: -83.489 Base-Backbone interact. energy: -0.114 local terms energy: -154.123415 where: bonds (distance) C4'-P energy: -40.918 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -201.494573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.494573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.494573 (E_RNA) where: Base-Base interactions energy: -73.875 where: short stacking energy: -68.289 Base-Backbone interact. energy: 5.546 local terms energy: -133.166390 where: bonds (distance) C4'-P energy: -32.368 bonds (distance) P-C4' energy: -33.660 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -811.445440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.445440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.445440 (E_RNA) where: Base-Base interactions energy: -566.296 where: short stacking energy: -230.576 Base-Backbone interact. energy: -0.697 local terms energy: -244.452452 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -32.237 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: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -792.822519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.822519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.822519 (E_RNA) where: Base-Base interactions energy: -554.933 where: short stacking energy: -235.052 Base-Backbone interact. energy: -0.891 local terms energy: -236.998338 where: bonds (distance) C4'-P energy: -35.855 bonds (distance) P-C4' energy: -45.554 flat angles C4'-P-C4' energy: -49.892 flat angles P-C4'-P energy: -36.848 tors. eta vs tors. theta energy: -68.849 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: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -743.396594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.396594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.396594 (E_RNA) where: Base-Base interactions energy: -515.741 where: short stacking energy: -203.013 Base-Backbone interact. energy: -1.293 local terms energy: -226.362966 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -49.079 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -54.604 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: 196 Temperature: 1.050000 Total energy: -746.343164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.343164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.343164 (E_RNA) where: Base-Base interactions energy: -510.716 where: short stacking energy: -232.881 Base-Backbone interact. energy: -0.070 local terms energy: -235.556491 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -43.764 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -70.844 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: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -576.730969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.730969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.730969 (E_RNA) where: Base-Base interactions energy: -382.007 where: short stacking energy: -186.119 Base-Backbone interact. energy: 0.811 local terms energy: -195.535378 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -41.024 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -589.525939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.525939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.525939 (E_RNA) where: Base-Base interactions energy: -403.711 where: short stacking energy: -193.070 Base-Backbone interact. energy: -0.341 local terms energy: -185.473641 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -560.738312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.738312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738312 (E_RNA) where: Base-Base interactions energy: -386.438 where: short stacking energy: -156.134 Base-Backbone interact. energy: 0.077 local terms energy: -174.377084 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -31.082 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: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -454.883016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.883016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.883016 (E_RNA) where: Base-Base interactions energy: -304.242 where: short stacking energy: -132.539 Base-Backbone interact. energy: -2.319 local terms energy: -148.322157 where: bonds (distance) C4'-P energy: -33.735 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -21.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -316.326890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.326890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.326890 (E_RNA) where: Base-Base interactions energy: -182.565 where: short stacking energy: -99.339 Base-Backbone interact. energy: 1.498 local terms energy: -135.260208 where: bonds (distance) C4'-P energy: -32.485 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -43.601 flat angles P-C4'-P energy: -21.662 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -212.474515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.474515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.474515 (E_RNA) where: Base-Base interactions energy: -99.999 where: short stacking energy: -80.171 Base-Backbone interact. energy: 0.121 local terms energy: -112.596647 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: 0.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -803.289556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.289556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.289556 (E_RNA) where: Base-Base interactions energy: -554.531 where: short stacking energy: -234.300 Base-Backbone interact. energy: -0.344 local terms energy: -248.413767 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -72.712 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: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -800.337042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.337042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.337042 (E_RNA) where: Base-Base interactions energy: -557.696 where: short stacking energy: -235.598 Base-Backbone interact. energy: -2.053 local terms energy: -240.588194 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -68.767 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: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -756.362934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.362934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.362934 (E_RNA) where: Base-Base interactions energy: -516.720 where: short stacking energy: -197.848 Base-Backbone interact. energy: -1.000 local terms energy: -238.642577 where: bonds (distance) C4'-P energy: -48.370 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -61.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -724.168898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.168898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.168898 (E_RNA) where: Base-Base interactions energy: -508.279 where: short stacking energy: -206.531 Base-Backbone interact. energy: -0.696 local terms energy: -215.193339 where: bonds (distance) C4'-P energy: -36.048 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -62.304 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -584.789856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.789856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.789856 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -169.575 Base-Backbone interact. energy: -2.586 local terms energy: -213.959578 where: bonds (distance) C4'-P energy: -40.190 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -49.504 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -45.582 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -600.735531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.735531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.735531 (E_RNA) where: Base-Base interactions energy: -401.383 where: short stacking energy: -183.434 Base-Backbone interact. energy: -0.940 local terms energy: -198.413307 where: bonds (distance) C4'-P energy: -35.516 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -43.966 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: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -582.696197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.696197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.696197 (E_RNA) where: Base-Base interactions energy: -396.035 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.762 local terms energy: -185.899801 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -27.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -404.447628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.447628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.447628 (E_RNA) where: Base-Base interactions energy: -255.751 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.212 local terms energy: -148.485187 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -37.905 flat angles P-C4'-P energy: -13.818 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -312.628419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.628419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.628419 (E_RNA) where: Base-Base interactions energy: -146.503 where: short stacking energy: -88.688 Base-Backbone interact. energy: -0.010 local terms energy: -166.116091 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -46.296 flat angles C4'-P-C4' energy: -37.874 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -240.801498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.801498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.801498 (E_RNA) where: Base-Base interactions energy: -103.130 where: short stacking energy: -70.501 Base-Backbone interact. energy: -0.041 local terms energy: -137.629681 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: 4.326 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: 198 Temperature: 0.900000 Total energy: -834.226372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.226372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.226372 (E_RNA) where: Base-Base interactions energy: -594.297 where: short stacking energy: -243.156 Base-Backbone interact. energy: -1.303 local terms energy: -238.626275 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -66.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -784.169601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.169601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.169601 (E_RNA) where: Base-Base interactions energy: -550.877 where: short stacking energy: -227.889 Base-Backbone interact. energy: -0.875 local terms energy: -232.418077 where: bonds (distance) C4'-P energy: -38.877 bonds (distance) P-C4' energy: -48.520 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -29.066 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: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -769.215537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.215537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.215537 (E_RNA) where: Base-Base interactions energy: -522.099 where: short stacking energy: -218.709 Base-Backbone interact. energy: 3.070 local terms energy: -250.187132 where: bonds (distance) C4'-P energy: -47.097 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -737.291725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.291725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.291725 (E_RNA) where: Base-Base interactions energy: -517.146 where: short stacking energy: -207.252 Base-Backbone interact. energy: 0.162 local terms energy: -220.307461 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -45.242 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -47.633 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: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -618.638733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.638733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.638733 (E_RNA) where: Base-Base interactions energy: -424.751 where: short stacking energy: -187.830 Base-Backbone interact. energy: -1.065 local terms energy: -192.822929 where: bonds (distance) C4'-P energy: -38.443 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -44.198 flat angles P-C4'-P energy: -28.154 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: 6, replica: 8 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -579.526150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.526150 (E_RNA) where: Base-Base interactions energy: -378.478 where: short stacking energy: -174.822 Base-Backbone interact. energy: 0.224 local terms energy: -201.272108 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -49.642 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -560.188544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188544 (E_RNA) where: Base-Base interactions energy: -380.179 where: short stacking energy: -164.319 Base-Backbone interact. energy: -1.898 local terms energy: -178.111202 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -36.802 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -29.854 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -391.734148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.734148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.734148 (E_RNA) where: Base-Base interactions energy: -241.693 where: short stacking energy: -126.365 Base-Backbone interact. energy: 2.317 local terms energy: -152.358102 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -37.876 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -286.798257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.798257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.798257 (E_RNA) where: Base-Base interactions energy: -123.181 where: short stacking energy: -85.724 Base-Backbone interact. energy: 1.223 local terms energy: -164.839891 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -51.995 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -288.050664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.050664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.050664 (E_RNA) where: Base-Base interactions energy: -161.704 where: short stacking energy: -99.481 Base-Backbone interact. energy: 0.520 local terms energy: -126.867033 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -2.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -826.156171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.156171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.156171 (E_RNA) where: Base-Base interactions energy: -575.819 where: short stacking energy: -234.002 Base-Backbone interact. energy: -2.481 local terms energy: -247.855982 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -67.612 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: 199 Temperature: 0.950000 Total energy: -761.102558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.102558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.102558 (E_RNA) where: Base-Base interactions energy: -513.330 where: short stacking energy: -217.865 Base-Backbone interact. energy: -0.446 local terms energy: -247.327208 where: bonds (distance) C4'-P energy: -47.304 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -66.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -765.006193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.006193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.006193 (E_RNA) where: Base-Base interactions energy: -521.159 where: short stacking energy: -212.907 Base-Backbone interact. energy: -1.249 local terms energy: -242.598084 where: bonds (distance) C4'-P energy: -49.510 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -741.178668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.178668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.178668 (E_RNA) where: Base-Base interactions energy: -517.979 where: short stacking energy: -208.730 Base-Backbone interact. energy: -0.272 local terms energy: -222.927021 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -46.493 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -620.280133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.280133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.280133 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -183.709 Base-Backbone interact. energy: -0.215 local terms energy: -211.991503 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -49.441 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: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -592.497027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.497027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497027 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -162.451 Base-Backbone interact. energy: -2.995 local terms energy: -185.983500 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -39.608 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -35.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -564.702415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.702415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.702415 (E_RNA) where: Base-Base interactions energy: -378.266 where: short stacking energy: -162.837 Base-Backbone interact. energy: 0.292 local terms energy: -186.728421 where: bonds (distance) C4'-P energy: -46.808 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -37.927 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -42.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -388.226998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.226998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.226998 (E_RNA) where: Base-Base interactions energy: -222.287 where: short stacking energy: -117.871 Base-Backbone interact. energy: 1.962 local terms energy: -167.901998 where: bonds (distance) C4'-P energy: -41.317 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -25.309 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: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -283.639150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.639150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.639150 (E_RNA) where: Base-Base interactions energy: -129.788 where: short stacking energy: -76.687 Base-Backbone interact. energy: -1.515 local terms energy: -152.336902 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -275.253982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.253982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.253982 (E_RNA) where: Base-Base interactions energy: -131.782 where: short stacking energy: -85.118 Base-Backbone interact. energy: -2.024 local terms energy: -141.447663 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -7.659 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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -813.797757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.797757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.797757 (E_RNA) where: Base-Base interactions energy: -576.890 where: short stacking energy: -234.924 Base-Backbone interact. energy: -0.778 local terms energy: -236.129080 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -61.923 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: 200 Temperature: 0.950000 Total energy: -765.257212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.257212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.257212 (E_RNA) where: Base-Base interactions energy: -521.954 where: short stacking energy: -232.544 Base-Backbone interact. energy: 0.572 local terms energy: -243.874840 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -28.920 tors. eta vs tors. theta energy: -68.701 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: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -748.094721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.094721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.094721 (E_RNA) where: Base-Base interactions energy: -532.195 where: short stacking energy: -207.860 Base-Backbone interact. energy: -0.437 local terms energy: -215.463312 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -63.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -737.336006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.336006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.336006 (E_RNA) where: Base-Base interactions energy: -526.621 where: short stacking energy: -208.114 Base-Backbone interact. energy: -1.021 local terms energy: -209.693601 where: bonds (distance) C4'-P energy: -35.464 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -641.816969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.816969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.816969 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -207.862 Base-Backbone interact. energy: -1.359 local terms energy: -207.931144 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -45.709 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -28.725 tors. eta vs tors. theta energy: -54.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -585.915918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.915918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.915918 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -166.179 Base-Backbone interact. energy: -1.581 local terms energy: -208.526665 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -35.853 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -545.639838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.639838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.639838 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -150.353 Base-Backbone interact. energy: -0.128 local terms energy: -196.030944 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -384.706209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.706209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.706209 (E_RNA) where: Base-Base interactions energy: -243.664 where: short stacking energy: -110.583 Base-Backbone interact. energy: -1.129 local terms energy: -139.912672 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -44.467 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -265.726153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.726153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.726153 (E_RNA) where: Base-Base interactions energy: -114.473 where: short stacking energy: -79.572 Base-Backbone interact. energy: -0.910 local terms energy: -150.342909 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -19.449 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -294.430981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.430981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.430981 (E_RNA) where: Base-Base interactions energy: -160.893 where: short stacking energy: -106.789 Base-Backbone interact. energy: 0.008 local terms energy: -133.546805 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -15.368 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: 1, replica: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -808.274189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.274189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.274189 (E_RNA) where: Base-Base interactions energy: -569.767 where: short stacking energy: -241.900 Base-Backbone interact. energy: -1.091 local terms energy: -237.415277 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -65.508 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: 201 Temperature: 0.950000 Total energy: -770.263223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.263223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.263223 (E_RNA) where: Base-Base interactions energy: -541.131 where: short stacking energy: -222.246 Base-Backbone interact. energy: -0.364 local terms energy: -228.768527 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -68.831 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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -730.007488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.007488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.007488 (E_RNA) where: Base-Base interactions energy: -521.082 where: short stacking energy: -206.566 Base-Backbone interact. energy: -2.411 local terms energy: -206.514180 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -50.013 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -744.122586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.122586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.122586 (E_RNA) where: Base-Base interactions energy: -527.224 where: short stacking energy: -221.147 Base-Backbone interact. energy: -2.161 local terms energy: -214.737687 where: bonds (distance) C4'-P energy: -38.859 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -65.509 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -620.014557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.014557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.014557 (E_RNA) where: Base-Base interactions energy: -426.799 where: short stacking energy: -180.578 Base-Backbone interact. energy: -1.694 local terms energy: -191.521313 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -39.050 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -38.956 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: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -559.267159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.267159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.267159 (E_RNA) where: Base-Base interactions energy: -379.515 where: short stacking energy: -167.395 Base-Backbone interact. energy: 0.262 local terms energy: -180.014311 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -545.541173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.541173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541173 (E_RNA) where: Base-Base interactions energy: -369.575 where: short stacking energy: -147.904 Base-Backbone interact. energy: 0.296 local terms energy: -176.262491 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -38.880 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -25.190 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: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -395.786934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.786934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.786934 (E_RNA) where: Base-Base interactions energy: -239.864 where: short stacking energy: -129.093 Base-Backbone interact. energy: -1.110 local terms energy: -154.813041 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -235.841499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.841499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.841499 (E_RNA) where: Base-Base interactions energy: -92.786 where: short stacking energy: -81.775 Base-Backbone interact. energy: -0.262 local terms energy: -142.792840 where: bonds (distance) C4'-P energy: -32.635 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -9.778 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: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -281.211724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.211724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.211724 (E_RNA) where: Base-Base interactions energy: -137.383 where: short stacking energy: -87.936 Base-Backbone interact. energy: -0.589 local terms energy: -143.240036 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -797.259097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.259097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.259097 (E_RNA) where: Base-Base interactions energy: -551.690 where: short stacking energy: -236.039 Base-Backbone interact. energy: -1.910 local terms energy: -243.658792 where: bonds (distance) C4'-P energy: -47.808 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -45.682 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -66.795 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: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -773.584954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.584954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.584954 (E_RNA) where: Base-Base interactions energy: -536.069 where: short stacking energy: -235.645 Base-Backbone interact. energy: -0.629 local terms energy: -236.886547 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -50.842 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -78.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -769.507149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.507149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.507149 (E_RNA) where: Base-Base interactions energy: -534.260 where: short stacking energy: -206.380 Base-Backbone interact. energy: -0.809 local terms energy: -234.438844 where: bonds (distance) C4'-P energy: -45.731 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -67.690 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: 202 Temperature: 1.050000 Total energy: -713.385816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.385816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.385816 (E_RNA) where: Base-Base interactions energy: -492.498 where: short stacking energy: -200.192 Base-Backbone interact. energy: -1.395 local terms energy: -219.492873 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -57.279 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: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -611.766580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.766580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.766580 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -176.761 Base-Backbone interact. energy: -0.716 local terms energy: -191.587363 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -552.206966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.206966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206966 (E_RNA) where: Base-Base interactions energy: -364.063 where: short stacking energy: -169.029 Base-Backbone interact. energy: -1.371 local terms energy: -186.772647 where: bonds (distance) C4'-P energy: -33.005 bonds (distance) P-C4' energy: -48.333 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -546.650303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.650303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650303 (E_RNA) where: Base-Base interactions energy: -365.509 where: short stacking energy: -138.544 Base-Backbone interact. energy: -1.703 local terms energy: -179.438265 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -35.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -446.166321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.166321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.166321 (E_RNA) where: Base-Base interactions energy: -284.018 where: short stacking energy: -124.370 Base-Backbone interact. energy: -0.252 local terms energy: -161.895639 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -26.061 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -339.664051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.664051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.664051 (E_RNA) where: Base-Base interactions energy: -169.392 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.962 local terms energy: -169.309692 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -36.598 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -19.433 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: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -204.289152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.289152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.289152 (E_RNA) where: Base-Base interactions energy: -72.119 where: short stacking energy: -64.573 Base-Backbone interact. energy: -0.477 local terms energy: -131.693205 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -37.428 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -1.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -802.593528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.593528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.593528 (E_RNA) where: Base-Base interactions energy: -556.972 where: short stacking energy: -231.645 Base-Backbone interact. energy: -0.938 local terms energy: -244.683546 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -66.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -787.587543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.587543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.587543 (E_RNA) where: Base-Base interactions energy: -556.673 where: short stacking energy: -237.398 Base-Backbone interact. energy: -2.714 local terms energy: -228.201093 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -62.949 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: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -762.362402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.362402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.362402 (E_RNA) where: Base-Base interactions energy: -518.588 where: short stacking energy: -208.376 Base-Backbone interact. energy: -0.678 local terms energy: -243.096054 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -48.462 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -713.768820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.768820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.768820 (E_RNA) where: Base-Base interactions energy: -504.474 where: short stacking energy: -199.070 Base-Backbone interact. energy: 2.045 local terms energy: -211.340790 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -44.153 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -613.169175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.169175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.169175 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -176.209 Base-Backbone interact. energy: -0.426 local terms energy: -205.542609 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -45.726 flat angles C4'-P-C4' energy: -43.268 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -555.647965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.647965 (E_RNA) where: Base-Base interactions energy: -362.721 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.699 local terms energy: -192.227730 where: bonds (distance) C4'-P energy: -40.058 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -38.783 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: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -556.918908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.918908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.918908 (E_RNA) where: Base-Base interactions energy: -366.178 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.830 local terms energy: -189.911033 where: bonds (distance) C4'-P energy: -35.180 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -449.606178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.606178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.606178 (E_RNA) where: Base-Base interactions energy: -285.386 where: short stacking energy: -138.387 Base-Backbone interact. energy: 0.315 local terms energy: -164.535669 where: bonds (distance) C4'-P energy: -38.128 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -320.075584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.075584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.075584 (E_RNA) where: Base-Base interactions energy: -178.734 where: short stacking energy: -117.862 Base-Backbone interact. energy: 0.212 local terms energy: -141.553672 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -207.094745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.094745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.094745 (E_RNA) where: Base-Base interactions energy: -91.313 where: short stacking energy: -62.622 Base-Backbone interact. energy: 0.430 local terms energy: -116.212193 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: 10.513 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: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -795.313113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.313113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.313113 (E_RNA) where: Base-Base interactions energy: -555.773 where: short stacking energy: -236.166 Base-Backbone interact. energy: -1.732 local terms energy: -237.807225 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -69.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -776.329760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.329760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.329760 (E_RNA) where: Base-Base interactions energy: -534.146 where: short stacking energy: -224.960 Base-Backbone interact. energy: 0.119 local terms energy: -242.302239 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -48.629 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -751.750702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.750702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.750702 (E_RNA) where: Base-Base interactions energy: -510.699 where: short stacking energy: -207.109 Base-Backbone interact. energy: -0.746 local terms energy: -240.305746 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -47.000 flat angles C4'-P-C4' energy: -54.529 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -66.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -725.289504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.289504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.289504 (E_RNA) where: Base-Base interactions energy: -496.648 where: short stacking energy: -201.361 Base-Backbone interact. energy: -1.500 local terms energy: -227.141687 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -48.102 flat angles P-C4'-P energy: -28.562 tors. eta vs tors. theta energy: -54.577 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: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -587.397488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.397488 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -167.761 Base-Backbone interact. energy: 0.268 local terms energy: -182.310683 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -40.048 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: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -541.056359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.056359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.056359 (E_RNA) where: Base-Base interactions energy: -361.445 where: short stacking energy: -167.510 Base-Backbone interact. energy: -3.463 local terms energy: -176.148536 where: bonds (distance) C4'-P energy: -35.555 bonds (distance) P-C4' energy: -46.348 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -36.086 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: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -584.407570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.407570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.407570 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.634 local terms energy: -187.587372 where: bonds (distance) C4'-P energy: -37.517 bonds (distance) P-C4' energy: -41.381 flat angles C4'-P-C4' energy: -38.702 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -43.935 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: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -367.261061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.261061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.261061 (E_RNA) where: Base-Base interactions energy: -218.709 where: short stacking energy: -99.129 Base-Backbone interact. energy: -0.899 local terms energy: -147.653158 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -36.582 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -327.172447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.172447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.172447 (E_RNA) where: Base-Base interactions energy: -170.138 where: short stacking energy: -117.913 Base-Backbone interact. energy: -2.407 local terms energy: -154.627658 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -201.335211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.335211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.335211 (E_RNA) where: Base-Base interactions energy: -64.160 where: short stacking energy: -60.422 Base-Backbone interact. energy: 0.685 local terms energy: -137.860564 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -36.664 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -805.447819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.447819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.447819 (E_RNA) where: Base-Base interactions energy: -565.710 where: short stacking energy: -236.983 Base-Backbone interact. energy: -3.001 local terms energy: -236.736881 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -67.451 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: 205 Temperature: 0.950000 Total energy: -761.002355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.002355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.002355 (E_RNA) where: Base-Base interactions energy: -510.673 where: short stacking energy: -222.277 Base-Backbone interact. energy: -0.750 local terms energy: -249.579413 where: bonds (distance) C4'-P energy: -42.338 bonds (distance) P-C4' energy: -53.874 flat angles C4'-P-C4' energy: -51.700 flat angles P-C4'-P energy: -31.950 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: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -761.707640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.707640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.707640 (E_RNA) where: Base-Base interactions energy: -524.558 where: short stacking energy: -222.776 Base-Backbone interact. energy: -1.710 local terms energy: -235.438997 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -66.950 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: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -732.696208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.696208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.696208 (E_RNA) where: Base-Base interactions energy: -522.237 where: short stacking energy: -217.963 Base-Backbone interact. energy: -1.144 local terms energy: -209.315116 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -54.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -613.313893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.313893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.313893 (E_RNA) where: Base-Base interactions energy: -406.060 where: short stacking energy: -193.962 Base-Backbone interact. energy: -0.369 local terms energy: -206.884414 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -595.109222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.109222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.109222 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -176.966 Base-Backbone interact. energy: -0.797 local terms energy: -199.968294 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -44.614 flat angles P-C4'-P energy: -33.399 tors. eta vs tors. theta energy: -43.079 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: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -494.615031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.615031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.615031 (E_RNA) where: Base-Base interactions energy: -320.020 where: short stacking energy: -122.519 Base-Backbone interact. energy: 0.148 local terms energy: -174.742596 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -50.442 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -21.025 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: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -374.528330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.528330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.528330 (E_RNA) where: Base-Base interactions energy: -214.321 where: short stacking energy: -109.984 Base-Backbone interact. energy: -1.238 local terms energy: -158.969021 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -289.917365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.917365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.917365 (E_RNA) where: Base-Base interactions energy: -159.579 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.564 local terms energy: -129.774103 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: 4.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -215.144084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.144084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.144084 (E_RNA) where: Base-Base interactions energy: -93.240 where: short stacking energy: -73.477 Base-Backbone interact. energy: -1.509 local terms energy: -120.395214 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -39.446 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: 10.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -806.440778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.440778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.440778 (E_RNA) where: Base-Base interactions energy: -565.655 where: short stacking energy: -233.891 Base-Backbone interact. energy: -0.151 local terms energy: -240.635087 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -48.874 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -71.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -775.658960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.658960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.658960 (E_RNA) where: Base-Base interactions energy: -539.110 where: short stacking energy: -221.364 Base-Backbone interact. energy: -0.451 local terms energy: -236.098099 where: bonds (distance) C4'-P energy: -43.615 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -50.580 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -727.915235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.915235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.915235 (E_RNA) where: Base-Base interactions energy: -498.245 where: short stacking energy: -204.977 Base-Backbone interact. energy: 0.549 local terms energy: -230.219773 where: bonds (distance) C4'-P energy: -52.218 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -46.426 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -58.090 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: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -735.483358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.483358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.483358 (E_RNA) where: Base-Base interactions energy: -513.615 where: short stacking energy: -207.014 Base-Backbone interact. energy: -1.761 local terms energy: -220.107624 where: bonds (distance) C4'-P energy: -36.128 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -60.945 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: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -638.702026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.702026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.702026 (E_RNA) where: Base-Base interactions energy: -450.588 where: short stacking energy: -182.277 Base-Backbone interact. energy: 2.272 local terms energy: -190.386699 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -571.752558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.752558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752558 (E_RNA) where: Base-Base interactions energy: -382.053 where: short stacking energy: -172.760 Base-Backbone interact. energy: 0.643 local terms energy: -190.341995 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -45.303 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -530.164987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164987 (E_RNA) where: Base-Base interactions energy: -327.537 where: short stacking energy: -158.003 Base-Backbone interact. energy: 0.607 local terms energy: -203.234317 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -371.517690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.517690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.517690 (E_RNA) where: Base-Base interactions energy: -213.976 where: short stacking energy: -113.037 Base-Backbone interact. energy: -0.309 local terms energy: -157.232820 where: bonds (distance) C4'-P energy: -35.588 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -314.946818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.946818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.946818 (E_RNA) where: Base-Base interactions energy: -174.036 where: short stacking energy: -108.773 Base-Backbone interact. energy: 0.442 local terms energy: -141.352439 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -13.059 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: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -228.553040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.553040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.553040 (E_RNA) where: Base-Base interactions energy: -78.927 where: short stacking energy: -41.622 Base-Backbone interact. energy: -1.071 local terms energy: -148.555239 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -40.789 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: 1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -808.193716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.193716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.193716 (E_RNA) where: Base-Base interactions energy: -562.899 where: short stacking energy: -238.855 Base-Backbone interact. energy: -1.547 local terms energy: -243.747132 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -53.345 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -762.472853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.472853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.472853 (E_RNA) where: Base-Base interactions energy: -521.167 where: short stacking energy: -215.058 Base-Backbone interact. energy: -1.334 local terms energy: -239.972539 where: bonds (distance) C4'-P energy: -55.410 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -48.181 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -66.821 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: 207 Temperature: 1.000000 Total energy: -724.035917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.035917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.035917 (E_RNA) where: Base-Base interactions energy: -502.051 where: short stacking energy: -202.515 Base-Backbone interact. energy: -1.259 local terms energy: -220.726442 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -25.837 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: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -741.952727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.952727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.952727 (E_RNA) where: Base-Base interactions energy: -506.518 where: short stacking energy: -219.203 Base-Backbone interact. energy: -0.154 local terms energy: -235.280970 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -48.564 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -32.849 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -646.419611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.419611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.419611 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -163.382 Base-Backbone interact. energy: -1.896 local terms energy: -210.785796 where: bonds (distance) C4'-P energy: -40.820 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -52.397 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -38.387 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: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -577.884245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.884245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.884245 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -181.919 Base-Backbone interact. energy: -1.813 local terms energy: -191.830112 where: bonds (distance) C4'-P energy: -36.334 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -43.658 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -526.576187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.576187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.576187 (E_RNA) where: Base-Base interactions energy: -351.669 where: short stacking energy: -158.215 Base-Backbone interact. energy: -0.488 local terms energy: -174.419047 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -375.292625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.292625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.292625 (E_RNA) where: Base-Base interactions energy: -227.881 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.584 local terms energy: -146.828374 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -282.322413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.322413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.322413 (E_RNA) where: Base-Base interactions energy: -142.012 where: short stacking energy: -98.288 Base-Backbone interact. energy: 3.071 local terms energy: -143.381527 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -38.039 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -11.056 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: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -220.524115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.524115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.524115 (E_RNA) where: Base-Base interactions energy: -81.458 where: short stacking energy: -66.770 Base-Backbone interact. energy: -0.458 local terms energy: -138.608853 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: 8.780 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -808.250223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.250223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.250223 (E_RNA) where: Base-Base interactions energy: -565.128 where: short stacking energy: -240.201 Base-Backbone interact. energy: -0.743 local terms energy: -242.379026 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -49.111 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -66.046 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: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -781.068233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.068233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.068233 (E_RNA) where: Base-Base interactions energy: -547.742 where: short stacking energy: -226.919 Base-Backbone interact. energy: -1.843 local terms energy: -231.483063 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -69.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -751.833364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.833364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.833364 (E_RNA) where: Base-Base interactions energy: -518.681 where: short stacking energy: -221.543 Base-Backbone interact. energy: -0.397 local terms energy: -232.755360 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -49.472 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -60.161 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: 208 Temperature: 1.050000 Total energy: -715.565257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.565257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.565257 (E_RNA) where: Base-Base interactions energy: -499.093 where: short stacking energy: -208.943 Base-Backbone interact. energy: -2.161 local terms energy: -214.311264 where: bonds (distance) C4'-P energy: -42.791 bonds (distance) P-C4' energy: -37.656 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -59.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -614.693059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.693059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.693059 (E_RNA) where: Base-Base interactions energy: -409.198 where: short stacking energy: -175.660 Base-Backbone interact. energy: -1.554 local terms energy: -203.940850 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -592.711257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.711257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.711257 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -167.328 Base-Backbone interact. energy: -2.693 local terms energy: -201.438190 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -44.152 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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -509.502133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.502133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.502133 (E_RNA) where: Base-Base interactions energy: -323.055 where: short stacking energy: -147.047 Base-Backbone interact. energy: -1.474 local terms energy: -184.972900 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -38.291 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -31.016 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: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -409.088246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.088246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.088246 (E_RNA) where: Base-Base interactions energy: -265.161 where: short stacking energy: -115.757 Base-Backbone interact. energy: 2.616 local terms energy: -146.543162 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -15.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -273.348353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.348353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.348353 (E_RNA) where: Base-Base interactions energy: -149.863 where: short stacking energy: -82.162 Base-Backbone interact. energy: 0.458 local terms energy: -123.943366 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -40.394 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -232.507325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.507325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.507325 (E_RNA) where: Base-Base interactions energy: -96.948 where: short stacking energy: -64.266 Base-Backbone interact. energy: -0.457 local terms energy: -135.101756 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: 11.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -813.049764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.049764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.049764 (E_RNA) where: Base-Base interactions energy: -553.831 where: short stacking energy: -242.629 Base-Backbone interact. energy: 0.426 local terms energy: -259.644156 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -43.035 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -72.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -769.720366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.720366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.720366 (E_RNA) where: Base-Base interactions energy: -525.831 where: short stacking energy: -235.644 Base-Backbone interact. energy: -0.310 local terms energy: -243.579509 where: bonds (distance) C4'-P energy: -36.627 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -52.341 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -70.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -753.767781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.767781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.767781 (E_RNA) where: Base-Base interactions energy: -511.574 where: short stacking energy: -208.354 Base-Backbone interact. energy: -0.157 local terms energy: -242.037458 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -45.859 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -64.325 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -716.448555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.448555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.448555 (E_RNA) where: Base-Base interactions energy: -495.443 where: short stacking energy: -214.608 Base-Backbone interact. energy: -0.989 local terms energy: -220.016466 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -603.825306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.825306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.825306 (E_RNA) where: Base-Base interactions energy: -398.636 where: short stacking energy: -155.267 Base-Backbone interact. energy: -0.124 local terms energy: -205.065195 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -37.748 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: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -611.477906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.477906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.477906 (E_RNA) where: Base-Base interactions energy: -414.105 where: short stacking energy: -177.452 Base-Backbone interact. energy: -1.720 local terms energy: -195.652731 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -42.091 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -540.168251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.168251 (E_RNA) where: Base-Base interactions energy: -364.229 where: short stacking energy: -155.858 Base-Backbone interact. energy: -1.963 local terms energy: -173.976270 where: bonds (distance) C4'-P energy: -34.778 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -363.503848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.503848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.503848 (E_RNA) where: Base-Base interactions energy: -224.671 where: short stacking energy: -103.014 Base-Backbone interact. energy: 0.292 local terms energy: -139.124924 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -305.409335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.409335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.409335 (E_RNA) where: Base-Base interactions energy: -167.352 where: short stacking energy: -88.774 Base-Backbone interact. energy: -0.585 local terms energy: -137.472144 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -218.285028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.285028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.285028 (E_RNA) where: Base-Base interactions energy: -109.471 where: short stacking energy: -56.530 Base-Backbone interact. energy: 6.089 local terms energy: -114.903677 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: 13.228 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -809.368689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.368689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.368689 (E_RNA) where: Base-Base interactions energy: -553.647 where: short stacking energy: -233.786 Base-Backbone interact. energy: -1.229 local terms energy: -254.492014 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -51.618 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -74.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -774.137511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.137511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.137511 (E_RNA) where: Base-Base interactions energy: -543.280 where: short stacking energy: -231.403 Base-Backbone interact. energy: -0.943 local terms energy: -229.915382 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -733.063371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.063371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.063371 (E_RNA) where: Base-Base interactions energy: -493.700 where: short stacking energy: -206.255 Base-Backbone interact. energy: 0.784 local terms energy: -240.147755 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -43.547 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -34.369 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: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -684.844280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.844280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.844280 (E_RNA) where: Base-Base interactions energy: -468.355 where: short stacking energy: -179.446 Base-Backbone interact. energy: -2.554 local terms energy: -213.935534 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -40.862 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -620.728938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.728938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.728938 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -173.509 Base-Backbone interact. energy: -0.501 local terms energy: -197.847452 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -46.526 flat angles P-C4'-P energy: -27.782 tors. eta vs tors. theta energy: -43.233 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -581.494320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.494320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.494320 (E_RNA) where: Base-Base interactions energy: -376.080 where: short stacking energy: -158.291 Base-Backbone interact. energy: -1.180 local terms energy: -204.234880 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -35.257 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: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -572.431922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.431922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.431922 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -169.423 Base-Backbone interact. energy: -1.938 local terms energy: -181.983310 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -43.328 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -31.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -339.116974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.116974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.116974 (E_RNA) where: Base-Base interactions energy: -182.331 where: short stacking energy: -112.919 Base-Backbone interact. energy: -0.425 local terms energy: -156.360687 where: bonds (distance) C4'-P energy: -40.812 bonds (distance) P-C4' energy: -39.192 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -302.342789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.342789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.342789 (E_RNA) where: Base-Base interactions energy: -154.962 where: short stacking energy: -96.448 Base-Backbone interact. energy: 2.269 local terms energy: -149.649787 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -12.664 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: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -195.932049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.932049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.932049 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -67.916 Base-Backbone interact. energy: -1.426 local terms energy: -125.901301 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -831.505783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.505783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.505783 (E_RNA) where: Base-Base interactions energy: -586.681 where: short stacking energy: -248.846 Base-Backbone interact. energy: -1.128 local terms energy: -243.696705 where: bonds (distance) C4'-P energy: -46.132 bonds (distance) P-C4' energy: -48.310 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -68.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -767.965253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.965253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.965253 (E_RNA) where: Base-Base interactions energy: -527.274 where: short stacking energy: -231.752 Base-Backbone interact. energy: -0.900 local terms energy: -239.791257 where: bonds (distance) C4'-P energy: -40.099 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -69.231 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: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -752.472815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.472815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.472815 (E_RNA) where: Base-Base interactions energy: -512.914 where: short stacking energy: -222.233 Base-Backbone interact. energy: -0.339 local terms energy: -239.219744 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -61.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -689.360977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.360977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.360977 (E_RNA) where: Base-Base interactions energy: -479.728 where: short stacking energy: -199.029 Base-Backbone interact. energy: -1.626 local terms energy: -208.007372 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -45.558 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -52.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -656.321672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.321672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.321672 (E_RNA) where: Base-Base interactions energy: -445.047 where: short stacking energy: -194.159 Base-Backbone interact. energy: -1.061 local terms energy: -210.213457 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -35.595 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -53.660 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: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -569.501464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.501464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.501464 (E_RNA) where: Base-Base interactions energy: -378.408 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.967 local terms energy: -190.126509 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -38.420 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -38.466 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: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -553.592328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.592328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.592328 (E_RNA) where: Base-Base interactions energy: -342.985 where: short stacking energy: -151.297 Base-Backbone interact. energy: -0.076 local terms energy: -210.531012 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -41.929 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: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -299.721739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.721739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.721739 (E_RNA) where: Base-Base interactions energy: -153.092 where: short stacking energy: -84.905 Base-Backbone interact. energy: -1.548 local terms energy: -145.081383 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -43.782 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -361.079536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.079536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.079536 (E_RNA) where: Base-Base interactions energy: -210.459 where: short stacking energy: -111.183 Base-Backbone interact. energy: -1.158 local terms energy: -149.462728 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -202.743542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.743542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.743542 (E_RNA) where: Base-Base interactions energy: -74.554 where: short stacking energy: -57.968 Base-Backbone interact. energy: 0.068 local terms energy: -128.258106 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: 8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -819.555254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.555254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.555254 (E_RNA) where: Base-Base interactions energy: -555.119 where: short stacking energy: -235.061 Base-Backbone interact. energy: -1.183 local terms energy: -263.253922 where: bonds (distance) C4'-P energy: -50.029 bonds (distance) P-C4' energy: -49.851 flat angles C4'-P-C4' energy: -53.091 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -78.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -764.150724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.150724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.150724 (E_RNA) where: Base-Base interactions energy: -548.096 where: short stacking energy: -230.714 Base-Backbone interact. energy: -1.068 local terms energy: -214.986429 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -62.702 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: 7 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -724.217234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.217234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.217234 (E_RNA) where: Base-Base interactions energy: -493.640 where: short stacking energy: -206.313 Base-Backbone interact. energy: -0.101 local terms energy: -230.476022 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -46.860 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -702.582702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.582702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.582702 (E_RNA) where: Base-Base interactions energy: -484.351 where: short stacking energy: -216.936 Base-Backbone interact. energy: -1.878 local terms energy: -216.353776 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -60.594 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: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -604.623445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.623445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.623445 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -189.760 Base-Backbone interact. energy: -0.325 local terms energy: -199.833721 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -44.336 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -45.741 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -642.771191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.771191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.771191 (E_RNA) where: Base-Base interactions energy: -453.009 where: short stacking energy: -171.869 Base-Backbone interact. energy: -2.713 local terms energy: -187.049176 where: bonds (distance) C4'-P energy: -37.352 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -529.953736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.953736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.953736 (E_RNA) where: Base-Base interactions energy: -345.574 where: short stacking energy: -160.091 Base-Backbone interact. energy: -1.140 local terms energy: -183.239390 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -319.209820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.209820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.209820 (E_RNA) where: Base-Base interactions energy: -163.389 where: short stacking energy: -96.496 Base-Backbone interact. energy: -0.503 local terms energy: -155.317776 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -40.261 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -18.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -403.963836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.963836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.963836 (E_RNA) where: Base-Base interactions energy: -237.210 where: short stacking energy: -128.442 Base-Backbone interact. energy: 0.213 local terms energy: -166.966806 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -214.419938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.419938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.419938 (E_RNA) where: Base-Base interactions energy: -120.199 where: short stacking energy: -55.399 Base-Backbone interact. energy: -0.265 local terms energy: -93.955936 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: 10.337 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: 5 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -838.517212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.517212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.517212 (E_RNA) where: Base-Base interactions energy: -586.383 where: short stacking energy: -248.911 Base-Backbone interact. energy: -1.686 local terms energy: -250.448256 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -55.217 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -75.618 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -776.520930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.520930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.520930 (E_RNA) where: Base-Base interactions energy: -547.054 where: short stacking energy: -223.672 Base-Backbone interact. energy: -1.056 local terms energy: -228.410930 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -28.561 tors. eta vs tors. theta energy: -63.541 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: 6 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -747.125291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.125291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.125291 (E_RNA) where: Base-Base interactions energy: -527.825 where: short stacking energy: -205.326 Base-Backbone interact. energy: -1.050 local terms energy: -218.251134 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -45.758 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -722.717586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.717586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.717586 (E_RNA) where: Base-Base interactions energy: -498.287 where: short stacking energy: -210.450 Base-Backbone interact. energy: -0.581 local terms energy: -223.849570 where: bonds (distance) C4'-P energy: -39.250 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -59.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -600.219875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.219875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.219875 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -169.006 Base-Backbone interact. energy: -1.933 local terms energy: -196.393501 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -636.591693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.591693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.591693 (E_RNA) where: Base-Base interactions energy: -439.413 where: short stacking energy: -183.547 Base-Backbone interact. energy: 1.453 local terms energy: -198.631712 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -554.060316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.060316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060316 (E_RNA) where: Base-Base interactions energy: -375.166 where: short stacking energy: -164.299 Base-Backbone interact. energy: 3.338 local terms energy: -182.231540 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -400.011151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.011151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.011151 (E_RNA) where: Base-Base interactions energy: -229.840 where: short stacking energy: -110.254 Base-Backbone interact. energy: -1.507 local terms energy: -168.663520 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -52.863 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -18.652 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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -327.877681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.877681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.877681 (E_RNA) where: Base-Base interactions energy: -176.930 where: short stacking energy: -107.161 Base-Backbone interact. energy: -0.721 local terms energy: -150.226575 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -21.177 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -200.844324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.844324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.844324 (E_RNA) where: Base-Base interactions energy: -79.224 where: short stacking energy: -62.442 Base-Backbone interact. energy: 0.897 local terms energy: -122.517063 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -45.330 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: 4.451 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: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -827.209658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.209658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.209658 (E_RNA) where: Base-Base interactions energy: -573.467 where: short stacking energy: -240.182 Base-Backbone interact. energy: -0.820 local terms energy: -252.922251 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -72.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -747.148245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.148245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.148245 (E_RNA) where: Base-Base interactions energy: -519.728 where: short stacking energy: -207.052 Base-Backbone interact. energy: -0.313 local terms energy: -227.106924 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -47.692 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -759.422076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.422076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.422076 (E_RNA) where: Base-Base interactions energy: -519.308 where: short stacking energy: -211.599 Base-Backbone interact. energy: -1.318 local terms energy: -238.796348 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -62.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -695.812624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.812624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.812624 (E_RNA) where: Base-Base interactions energy: -475.915 where: short stacking energy: -194.148 Base-Backbone interact. energy: -1.825 local terms energy: -218.072395 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -44.942 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -60.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -616.549727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.549727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.549727 (E_RNA) where: Base-Base interactions energy: -418.920 where: short stacking energy: -199.353 Base-Backbone interact. energy: -0.344 local terms energy: -197.285773 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -46.555 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -45.057 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: 214 Temperature: 1.150000 Total energy: -612.698789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.698789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.698789 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -172.871 Base-Backbone interact. energy: 0.345 local terms energy: -191.746269 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -41.550 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -43.285 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: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -539.032947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.032947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.032947 (E_RNA) where: Base-Base interactions energy: -366.996 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.421 local terms energy: -171.616023 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -442.366512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.366512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.366512 (E_RNA) where: Base-Base interactions energy: -284.252 where: short stacking energy: -147.544 Base-Backbone interact. energy: -3.286 local terms energy: -154.828538 where: bonds (distance) C4'-P energy: -35.211 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -318.514204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.514204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.514204 (E_RNA) where: Base-Base interactions energy: -153.827 where: short stacking energy: -97.684 Base-Backbone interact. energy: -1.077 local terms energy: -163.609570 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -211.899947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.899947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.899947 (E_RNA) where: Base-Base interactions energy: -88.229 where: short stacking energy: -62.254 Base-Backbone interact. energy: -0.048 local terms energy: -123.622307 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -14.191 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: 215 Temperature: 0.900000 Total energy: -818.686812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.686812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.686812 (E_RNA) where: Base-Base interactions energy: -573.867 where: short stacking energy: -239.698 Base-Backbone interact. energy: -1.067 local terms energy: -243.753072 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -52.968 flat angles P-C4'-P energy: -38.294 tors. eta vs tors. theta energy: -68.401 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -762.498104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.498104 (E_RNA) where: Base-Base interactions energy: -526.816 where: short stacking energy: -223.336 Base-Backbone interact. energy: -0.946 local terms energy: -234.736957 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -50.041 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -63.361 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -753.073743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.073743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.073743 (E_RNA) where: Base-Base interactions energy: -529.825 where: short stacking energy: -216.037 Base-Backbone interact. energy: 0.338 local terms energy: -223.586952 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -51.467 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -714.080304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.080304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.080304 (E_RNA) where: Base-Base interactions energy: -483.983 where: short stacking energy: -210.620 Base-Backbone interact. energy: -2.319 local terms energy: -227.777860 where: bonds (distance) C4'-P energy: -49.501 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -60.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -618.290476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.290476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.290476 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -192.821 Base-Backbone interact. energy: -1.839 local terms energy: -208.662417 where: bonds (distance) C4'-P energy: -40.505 bonds (distance) P-C4' energy: -47.369 flat angles C4'-P-C4' energy: -43.483 flat angles P-C4'-P energy: -26.023 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: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -559.763782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.763782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.763782 (E_RNA) where: Base-Base interactions energy: -353.841 where: short stacking energy: -160.316 Base-Backbone interact. energy: 0.372 local terms energy: -206.294894 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -47.487 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -46.683 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: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -552.748517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.748517 (E_RNA) where: Base-Base interactions energy: -363.225 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.625 local terms energy: -188.898317 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -36.478 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -43.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -401.659538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.659538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.659538 (E_RNA) where: Base-Base interactions energy: -244.715 where: short stacking energy: -104.923 Base-Backbone interact. energy: -0.526 local terms energy: -156.417633 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -318.990573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.990573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.990573 (E_RNA) where: Base-Base interactions energy: -160.051 where: short stacking energy: -102.382 Base-Backbone interact. energy: -0.673 local terms energy: -158.266111 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -12.488 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: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -234.222062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.222062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.222062 (E_RNA) where: Base-Base interactions energy: -121.026 where: short stacking energy: -67.514 Base-Backbone interact. energy: -0.868 local terms energy: -112.328196 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -40.182 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -3.044 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: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -827.562619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.562619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.562619 (E_RNA) where: Base-Base interactions energy: -569.993 where: short stacking energy: -242.672 Base-Backbone interact. energy: -0.540 local terms energy: -257.029876 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -49.269 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -73.656 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -788.650442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.650442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.650442 (E_RNA) where: Base-Base interactions energy: -558.108 where: short stacking energy: -228.921 Base-Backbone interact. energy: -1.482 local terms energy: -229.060126 where: bonds (distance) C4'-P energy: -35.421 bonds (distance) P-C4' energy: -49.356 flat angles C4'-P-C4' energy: -51.766 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -62.309 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: 216 Temperature: 1.000000 Total energy: -741.365187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.365187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.365187 (E_RNA) where: Base-Base interactions energy: -500.198 where: short stacking energy: -213.194 Base-Backbone interact. energy: -1.253 local terms energy: -239.913806 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -47.612 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -65.321 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: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -684.605465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.605465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.605465 (E_RNA) where: Base-Base interactions energy: -483.608 where: short stacking energy: -208.280 Base-Backbone interact. energy: -1.103 local terms energy: -199.894852 where: bonds (distance) C4'-P energy: -38.022 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -58.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -624.088832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.088832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.088832 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -189.154 Base-Backbone interact. energy: -4.128 local terms energy: -207.158977 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -52.514 flat angles P-C4'-P energy: -35.799 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -599.396289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.396289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.396289 (E_RNA) where: Base-Base interactions energy: -405.336 where: short stacking energy: -181.556 Base-Backbone interact. energy: -1.294 local terms energy: -192.765939 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -38.055 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -42.131 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -555.171421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.171421 (E_RNA) where: Base-Base interactions energy: -372.331 where: short stacking energy: -159.224 Base-Backbone interact. energy: -0.822 local terms energy: -182.018167 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -42.042 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -32.488 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: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -441.162966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.162966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.162966 (E_RNA) where: Base-Base interactions energy: -252.572 where: short stacking energy: -128.798 Base-Backbone interact. energy: -0.134 local terms energy: -188.456888 where: bonds (distance) C4'-P energy: -36.220 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -31.822 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: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -309.009770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.009770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.009770 (E_RNA) where: Base-Base interactions energy: -170.710 where: short stacking energy: -91.865 Base-Backbone interact. energy: 0.429 local terms energy: -138.728310 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -13.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -242.215495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.215495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.215495 (E_RNA) where: Base-Base interactions energy: -116.386 where: short stacking energy: -58.517 Base-Backbone interact. energy: -0.452 local terms energy: -125.378117 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -36.871 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: 6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -810.118529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.118529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.118529 (E_RNA) where: Base-Base interactions energy: -564.823 where: short stacking energy: -244.376 Base-Backbone interact. energy: -0.934 local terms energy: -244.361685 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -29.522 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -777.070522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.070522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.070522 (E_RNA) where: Base-Base interactions energy: -528.782 where: short stacking energy: -214.109 Base-Backbone interact. energy: -0.276 local terms energy: -248.012515 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -54.414 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -36.726 tors. eta vs tors. theta energy: -68.064 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: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -744.527106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.527106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.527106 (E_RNA) where: Base-Base interactions energy: -522.294 where: short stacking energy: -216.146 Base-Backbone interact. energy: -1.714 local terms energy: -220.519477 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -46.376 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -64.589 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: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -687.067047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.067047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.067047 (E_RNA) where: Base-Base interactions energy: -460.311 where: short stacking energy: -188.103 Base-Backbone interact. energy: -0.853 local terms energy: -225.902580 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -47.207 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -52.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -600.201211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.201211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.201211 (E_RNA) where: Base-Base interactions energy: -412.839 where: short stacking energy: -169.462 Base-Backbone interact. energy: 0.016 local terms energy: -187.378211 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -43.045 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -35.558 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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -582.876384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.876384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.876384 (E_RNA) where: Base-Base interactions energy: -398.725 where: short stacking energy: -165.395 Base-Backbone interact. energy: -1.379 local terms energy: -182.771744 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -567.452696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.452696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.452696 (E_RNA) where: Base-Base interactions energy: -379.061 where: short stacking energy: -157.294 Base-Backbone interact. energy: 1.123 local terms energy: -189.515356 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -39.670 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -407.480232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.480232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.480232 (E_RNA) where: Base-Base interactions energy: -235.196 where: short stacking energy: -118.727 Base-Backbone interact. energy: 0.341 local terms energy: -172.625906 where: bonds (distance) C4'-P energy: -44.347 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -319.760847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.760847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.760847 (E_RNA) where: Base-Base interactions energy: -180.454 where: short stacking energy: -103.021 Base-Backbone interact. energy: 1.934 local terms energy: -141.240777 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -39.582 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -199.281542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.281542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.281542 (E_RNA) where: Base-Base interactions energy: -59.154 where: short stacking energy: -48.842 Base-Backbone interact. energy: -1.625 local terms energy: -138.502567 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -37.540 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: 8.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -794.225348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.225348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.225348 (E_RNA) where: Base-Base interactions energy: -557.537 where: short stacking energy: -226.478 Base-Backbone interact. energy: 0.519 local terms energy: -237.207669 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -70.256 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: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -795.364677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.364677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.364677 (E_RNA) where: Base-Base interactions energy: -549.634 where: short stacking energy: -243.173 Base-Backbone interact. energy: 0.848 local terms energy: -246.578623 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -51.509 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -68.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -766.309680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.309680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.309680 (E_RNA) where: Base-Base interactions energy: -541.046 where: short stacking energy: -226.520 Base-Backbone interact. energy: -0.789 local terms energy: -224.474666 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -69.922 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -666.292148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.292148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.292148 (E_RNA) where: Base-Base interactions energy: -445.754 where: short stacking energy: -171.635 Base-Backbone interact. energy: -1.152 local terms energy: -219.385935 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -613.749063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.749063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.749063 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -164.217 Base-Backbone interact. energy: -1.376 local terms energy: -184.489786 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -611.349659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.349659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.349659 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -190.000 Base-Backbone interact. energy: -1.553 local terms energy: -199.245632 where: bonds (distance) C4'-P energy: -41.409 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -571.164991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.164991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.164991 (E_RNA) where: Base-Base interactions energy: -389.342 where: short stacking energy: -175.955 Base-Backbone interact. energy: -0.750 local terms energy: -181.073214 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -47.520 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -414.341496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.341496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.341496 (E_RNA) where: Base-Base interactions energy: -244.069 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.464 local terms energy: -169.808398 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -293.705157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.705157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.705157 (E_RNA) where: Base-Base interactions energy: -149.385 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.486 local terms energy: -143.833973 where: bonds (distance) C4'-P energy: -33.569 bonds (distance) P-C4' energy: -36.482 flat angles C4'-P-C4' energy: -37.504 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -13.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -208.085520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.085520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.085520 (E_RNA) where: Base-Base interactions energy: -73.163 where: short stacking energy: -59.007 Base-Backbone interact. energy: -0.994 local terms energy: -133.928840 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: 8.194 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: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -812.714531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.714531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.714531 (E_RNA) where: Base-Base interactions energy: -560.702 where: short stacking energy: -223.378 Base-Backbone interact. energy: -0.466 local terms energy: -251.546687 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -36.455 tors. eta vs tors. theta energy: -66.706 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: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -801.552769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.552769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.552769 (E_RNA) where: Base-Base interactions energy: -562.163 where: short stacking energy: -228.201 Base-Backbone interact. energy: -1.172 local terms energy: -238.217041 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -48.888 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -764.233065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.233065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.233065 (E_RNA) where: Base-Base interactions energy: -537.141 where: short stacking energy: -215.024 Base-Backbone interact. energy: -1.673 local terms energy: -225.419010 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -68.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -677.552252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.552252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.552252 (E_RNA) where: Base-Base interactions energy: -469.394 where: short stacking energy: -190.259 Base-Backbone interact. energy: -0.901 local terms energy: -207.257115 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -45.225 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -644.568866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.568866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.568866 (E_RNA) where: Base-Base interactions energy: -441.454 where: short stacking energy: -185.491 Base-Backbone interact. energy: -1.326 local terms energy: -201.788627 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -40.158 flat angles C4'-P-C4' energy: -48.028 flat angles P-C4'-P energy: -31.950 tors. eta vs tors. theta energy: -44.099 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -556.627543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.627543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.627543 (E_RNA) where: Base-Base interactions energy: -368.931 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.707 local terms energy: -186.989611 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -36.711 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: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -573.135300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.135300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.135300 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -177.684 Base-Backbone interact. energy: -0.687 local terms energy: -186.248539 where: bonds (distance) C4'-P energy: -37.223 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -44.145 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -50.179 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: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -422.656446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.656446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.656446 (E_RNA) where: Base-Base interactions energy: -248.832 where: short stacking energy: -135.877 Base-Backbone interact. energy: 0.558 local terms energy: -174.382005 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -42.541 flat angles C4'-P-C4' energy: -40.532 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -28.559 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: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -280.553330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.553330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.553330 (E_RNA) where: Base-Base interactions energy: -142.869 where: short stacking energy: -91.815 Base-Backbone interact. energy: -2.116 local terms energy: -135.567880 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: 0.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -229.352920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.352920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.352920 (E_RNA) where: Base-Base interactions energy: -99.416 where: short stacking energy: -58.859 Base-Backbone interact. energy: 1.062 local terms energy: -130.998640 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -35.434 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: 8.518 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: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -792.782131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.782131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.782131 (E_RNA) where: Base-Base interactions energy: -544.299 where: short stacking energy: -217.125 Base-Backbone interact. energy: -1.344 local terms energy: -247.138599 where: bonds (distance) C4'-P energy: -46.161 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -54.060 flat angles P-C4'-P energy: -32.230 tors. eta vs tors. theta energy: -65.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -811.315245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.315245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.315245 (E_RNA) where: Base-Base interactions energy: -566.954 where: short stacking energy: -237.217 Base-Backbone interact. energy: -2.102 local terms energy: -242.259847 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -73.033 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -756.064496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.064496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.064496 (E_RNA) where: Base-Base interactions energy: -528.593 where: short stacking energy: -232.518 Base-Backbone interact. energy: -0.528 local terms energy: -226.943914 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -46.118 flat angles C4'-P-C4' energy: -45.700 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -68.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -678.145209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.145209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.145209 (E_RNA) where: Base-Base interactions energy: -466.110 where: short stacking energy: -177.669 Base-Backbone interact. energy: 1.946 local terms energy: -213.981770 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -44.189 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -629.789857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.789857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.789857 (E_RNA) where: Base-Base interactions energy: -422.543 where: short stacking energy: -174.739 Base-Backbone interact. energy: -1.572 local terms energy: -205.674865 where: bonds (distance) C4'-P energy: -38.268 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -571.714232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.714232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.714232 (E_RNA) where: Base-Base interactions energy: -375.814 where: short stacking energy: -184.166 Base-Backbone interact. energy: -2.484 local terms energy: -193.416055 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -37.341 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -49.603 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: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -554.467670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.467670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467670 (E_RNA) where: Base-Base interactions energy: -371.860 where: short stacking energy: -155.921 Base-Backbone interact. energy: 1.297 local terms energy: -183.905371 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -38.738 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -386.277406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.277406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.277406 (E_RNA) where: Base-Base interactions energy: -213.539 where: short stacking energy: -116.103 Base-Backbone interact. energy: 0.777 local terms energy: -173.515197 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -46.063 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -345.069746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.069746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.069746 (E_RNA) where: Base-Base interactions energy: -205.057 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.013 local terms energy: -139.999797 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -38.088 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -8.111 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: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -215.020044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.020044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.020044 (E_RNA) where: Base-Base interactions energy: -101.913 where: short stacking energy: -58.260 Base-Backbone interact. energy: -0.793 local terms energy: -112.314070 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: 10.356 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: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -783.192667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.192667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.192667 (E_RNA) where: Base-Base interactions energy: -539.625 where: short stacking energy: -234.252 Base-Backbone interact. energy: -1.474 local terms energy: -242.093897 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -74.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -795.023830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.023830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.023830 (E_RNA) where: Base-Base interactions energy: -550.648 where: short stacking energy: -231.300 Base-Backbone interact. energy: -0.347 local terms energy: -244.028873 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -70.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -753.083560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.083560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.083560 (E_RNA) where: Base-Base interactions energy: -524.354 where: short stacking energy: -219.142 Base-Backbone interact. energy: -0.391 local terms energy: -228.339338 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -43.786 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -64.284 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: 221 Temperature: 1.050000 Total energy: -730.089491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.089491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.089491 (E_RNA) where: Base-Base interactions energy: -515.009 where: short stacking energy: -208.832 Base-Backbone interact. energy: -0.405 local terms energy: -214.675098 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -56.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -618.557714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.557714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.557714 (E_RNA) where: Base-Base interactions energy: -419.449 where: short stacking energy: -170.824 Base-Backbone interact. energy: 0.434 local terms energy: -199.541820 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -582.190330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.190330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.190330 (E_RNA) where: Base-Base interactions energy: -380.402 where: short stacking energy: -179.655 Base-Backbone interact. energy: -1.238 local terms energy: -200.551107 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -41.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -578.407856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.407856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407856 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -157.496 Base-Backbone interact. energy: 0.142 local terms energy: -173.076347 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -37.278 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -372.810923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.810923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.810923 (E_RNA) where: Base-Base interactions energy: -241.941 where: short stacking energy: -103.722 Base-Backbone interact. energy: 1.525 local terms energy: -132.395475 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -2.991 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: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -364.459292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.459292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.459292 (E_RNA) where: Base-Base interactions energy: -213.220 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.714 local terms energy: -150.525477 where: bonds (distance) C4'-P energy: -36.806 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -243.835161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.835161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.835161 (E_RNA) where: Base-Base interactions energy: -104.962 where: short stacking energy: -69.887 Base-Backbone interact. energy: 0.137 local terms energy: -139.010355 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: 2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -794.069498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.069498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.069498 (E_RNA) where: Base-Base interactions energy: -544.139 where: short stacking energy: -216.681 Base-Backbone interact. energy: 0.554 local terms energy: -250.485208 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -793.058135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.058135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.058135 (E_RNA) where: Base-Base interactions energy: -546.730 where: short stacking energy: -231.361 Base-Backbone interact. energy: -0.708 local terms energy: -245.620319 where: bonds (distance) C4'-P energy: -44.408 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -50.310 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -70.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -742.907116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.907116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.907116 (E_RNA) where: Base-Base interactions energy: -518.694 where: short stacking energy: -205.865 Base-Backbone interact. energy: -1.176 local terms energy: -223.036876 where: bonds (distance) C4'-P energy: -51.453 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -30.583 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: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -726.766990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.766990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.766990 (E_RNA) where: Base-Base interactions energy: -507.203 where: short stacking energy: -195.767 Base-Backbone interact. energy: -0.582 local terms energy: -218.982011 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -60.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -607.328315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.328315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.328315 (E_RNA) where: Base-Base interactions energy: -413.337 where: short stacking energy: -190.996 Base-Backbone interact. energy: 1.205 local terms energy: -195.196069 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -42.624 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -628.114320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.114320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.114320 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -188.823 Base-Backbone interact. energy: -1.423 local terms energy: -206.171758 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -49.717 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -582.869709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.869709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.869709 (E_RNA) where: Base-Base interactions energy: -378.649 where: short stacking energy: -180.247 Base-Backbone interact. energy: 0.283 local terms energy: -204.503952 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -30.630 tors. eta vs tors. theta energy: -43.844 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: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -374.915143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.915143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.915143 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -95.871 Base-Backbone interact. energy: -1.259 local terms energy: -152.419968 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -37.825 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -16.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -353.334265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.334265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.334265 (E_RNA) where: Base-Base interactions energy: -205.257 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.460 local terms energy: -147.617642 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -16.565 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: 222 Temperature: 1.350000 Total energy: -260.058739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.058739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.058739 (E_RNA) where: Base-Base interactions energy: -123.388 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.251 local terms energy: -136.419526 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -35.731 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -4.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -787.493282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.493282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.493282 (E_RNA) where: Base-Base interactions energy: -547.777 where: short stacking energy: -218.539 Base-Backbone interact. energy: -3.107 local terms energy: -236.609229 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -37.896 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -67.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -802.332933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.332933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.332933 (E_RNA) where: Base-Base interactions energy: -569.114 where: short stacking energy: -233.576 Base-Backbone interact. energy: -1.019 local terms energy: -232.199721 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -45.185 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -736.858221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.858221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.858221 (E_RNA) where: Base-Base interactions energy: -514.593 where: short stacking energy: -202.280 Base-Backbone interact. energy: 0.607 local terms energy: -222.871370 where: bonds (distance) C4'-P energy: -41.008 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -48.915 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -56.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -716.284786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.284786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.284786 (E_RNA) where: Base-Base interactions energy: -504.457 where: short stacking energy: -202.989 Base-Backbone interact. energy: -1.019 local terms energy: -210.808284 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -58.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -593.418608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418608 (E_RNA) where: Base-Base interactions energy: -389.327 where: short stacking energy: -168.218 Base-Backbone interact. energy: -0.929 local terms energy: -203.162563 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -42.001 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: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -624.014310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.014310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.014310 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -170.895 Base-Backbone interact. energy: 1.157 local terms energy: -195.403536 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -48.661 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -42.926 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -562.309410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.309410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309410 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -161.255 Base-Backbone interact. energy: 2.847 local terms energy: -188.540251 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -35.382 flat angles C4'-P-C4' energy: -41.986 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -379.726274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.726274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.726274 (E_RNA) where: Base-Base interactions energy: -213.488 where: short stacking energy: -119.237 Base-Backbone interact. energy: -0.828 local terms energy: -165.409764 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -333.842607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.842607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.842607 (E_RNA) where: Base-Base interactions energy: -184.178 where: short stacking energy: -106.046 Base-Backbone interact. energy: -0.601 local terms energy: -149.063712 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -253.690965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.690965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.690965 (E_RNA) where: Base-Base interactions energy: -132.441 where: short stacking energy: -79.911 Base-Backbone interact. energy: -0.101 local terms energy: -121.148886 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -15.461 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -807.044616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.044616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.044616 (E_RNA) where: Base-Base interactions energy: -567.775 where: short stacking energy: -229.452 Base-Backbone interact. energy: -0.935 local terms energy: -238.335063 where: bonds (distance) C4'-P energy: -51.124 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -46.345 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -63.921 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: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -803.202443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.202443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.202443 (E_RNA) where: Base-Base interactions energy: -543.673 where: short stacking energy: -220.936 Base-Backbone interact. energy: -0.282 local terms energy: -259.246696 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -51.483 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -73.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -761.654277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.654277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.654277 (E_RNA) where: Base-Base interactions energy: -561.152 where: short stacking energy: -215.208 Base-Backbone interact. energy: -1.822 local terms energy: -198.679936 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -58.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -737.139762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.139762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.139762 (E_RNA) where: Base-Base interactions energy: -493.934 where: short stacking energy: -220.533 Base-Backbone interact. energy: -0.513 local terms energy: -242.692867 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -63.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -644.804101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.804101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.804101 (E_RNA) where: Base-Base interactions energy: -434.471 where: short stacking energy: -173.563 Base-Backbone interact. energy: -0.232 local terms energy: -210.100892 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -561.039557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.039557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039557 (E_RNA) where: Base-Base interactions energy: -388.580 where: short stacking energy: -188.566 Base-Backbone interact. energy: 1.269 local terms energy: -173.728352 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -40.123 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -41.818 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -572.155686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.155686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.155686 (E_RNA) where: Base-Base interactions energy: -394.120 where: short stacking energy: -175.490 Base-Backbone interact. energy: 0.204 local terms energy: -178.239458 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -37.656 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -41.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -395.721266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.721266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.721266 (E_RNA) where: Base-Base interactions energy: -243.238 where: short stacking energy: -120.222 Base-Backbone interact. energy: -0.889 local terms energy: -151.593972 where: bonds (distance) C4'-P energy: -35.834 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -18.748 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: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -319.096231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.096231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.096231 (E_RNA) where: Base-Base interactions energy: -172.526 where: short stacking energy: -93.048 Base-Backbone interact. energy: -0.079 local terms energy: -146.490619 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -7.484 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: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -337.350154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.350154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.350154 (E_RNA) where: Base-Base interactions energy: -189.121 where: short stacking energy: -100.570 Base-Backbone interact. energy: -1.546 local terms energy: -146.682283 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -41.231 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -822.372830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.372830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.372830 (E_RNA) where: Base-Base interactions energy: -589.672 where: short stacking energy: -243.315 Base-Backbone interact. energy: -1.532 local terms energy: -231.169743 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -45.574 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -69.847 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: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -787.312509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.312509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.312509 (E_RNA) where: Base-Base interactions energy: -547.394 where: short stacking energy: -220.837 Base-Backbone interact. energy: -0.796 local terms energy: -239.122474 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -52.771 flat angles P-C4'-P energy: -30.034 tors. eta vs tors. theta energy: -69.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -776.754429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.754429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.754429 (E_RNA) where: Base-Base interactions energy: -549.435 where: short stacking energy: -222.701 Base-Backbone interact. energy: -1.489 local terms energy: -225.830509 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -22.244 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: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -745.011717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.011717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.011717 (E_RNA) where: Base-Base interactions energy: -508.001 where: short stacking energy: -214.279 Base-Backbone interact. energy: 0.684 local terms energy: -237.694705 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -30.294 tors. eta vs tors. theta energy: -67.739 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: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -626.832008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.832008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.832008 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -183.551 Base-Backbone interact. energy: -1.745 local terms energy: -204.764860 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -29.022 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -559.940694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.940694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.940694 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -167.948 Base-Backbone interact. energy: -1.554 local terms energy: -180.686439 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -36.272 flat angles C4'-P-C4' energy: -38.911 flat angles P-C4'-P energy: -32.738 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -507.162978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.162978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.162978 (E_RNA) where: Base-Base interactions energy: -338.762 where: short stacking energy: -131.276 Base-Backbone interact. energy: 1.628 local terms energy: -170.028911 where: bonds (distance) C4'-P energy: -37.201 bonds (distance) P-C4' energy: -35.329 flat angles C4'-P-C4' energy: -51.812 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -20.515 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: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -407.066279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.066279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.066279 (E_RNA) where: Base-Base interactions energy: -252.859 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.408 local terms energy: -153.799221 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -294.756531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.756531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.756531 (E_RNA) where: Base-Base interactions energy: -146.140 where: short stacking energy: -81.300 Base-Backbone interact. energy: -1.200 local terms energy: -147.416956 where: bonds (distance) C4'-P energy: -39.929 bonds (distance) P-C4' energy: -40.401 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -12.214 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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -339.832747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.832747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.832747 (E_RNA) where: Base-Base interactions energy: -203.862 where: short stacking energy: -107.354 Base-Backbone interact. energy: -0.049 local terms energy: -135.921319 where: bonds (distance) C4'-P energy: -37.166 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -12.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -821.630559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.630559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.630559 (E_RNA) where: Base-Base interactions energy: -567.341 where: short stacking energy: -228.615 Base-Backbone interact. energy: -2.210 local terms energy: -252.079846 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -67.495 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -780.918175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.918175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.918175 (E_RNA) where: Base-Base interactions energy: -536.266 where: short stacking energy: -226.786 Base-Backbone interact. energy: -0.175 local terms energy: -244.476263 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -38.085 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: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -760.677695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.677695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.677695 (E_RNA) where: Base-Base interactions energy: -528.536 where: short stacking energy: -209.282 Base-Backbone interact. energy: -1.169 local terms energy: -230.972404 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -52.308 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: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -746.073634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.073634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.073634 (E_RNA) where: Base-Base interactions energy: -511.291 where: short stacking energy: -207.977 Base-Backbone interact. energy: -2.865 local terms energy: -231.916959 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -63.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -600.055801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.055801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.055801 (E_RNA) where: Base-Base interactions energy: -400.466 where: short stacking energy: -189.975 Base-Backbone interact. energy: -2.061 local terms energy: -197.528486 where: bonds (distance) C4'-P energy: -37.586 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -45.595 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -46.851 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: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -631.941335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.941335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.941335 (E_RNA) where: Base-Base interactions energy: -439.190 where: short stacking energy: -187.042 Base-Backbone interact. energy: -0.358 local terms energy: -192.393677 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -48.037 flat angles C4'-P-C4' energy: -39.990 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -40.550 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: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -521.580023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.580023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.580023 (E_RNA) where: Base-Base interactions energy: -339.097 where: short stacking energy: -152.873 Base-Backbone interact. energy: 2.196 local terms energy: -184.679720 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -408.394003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.394003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.394003 (E_RNA) where: Base-Base interactions energy: -255.065 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.370 local terms energy: -152.959148 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -34.651 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: 226 Temperature: 1.300000 Total energy: -329.574998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.574998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.574998 (E_RNA) where: Base-Base interactions energy: -189.733 where: short stacking energy: -97.602 Base-Backbone interact. energy: -1.879 local terms energy: -137.963324 where: bonds (distance) C4'-P energy: -36.055 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -11.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -293.246882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.246882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.246882 (E_RNA) where: Base-Base interactions energy: -165.679 where: short stacking energy: -87.212 Base-Backbone interact. energy: -1.457 local terms energy: -126.110648 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -6.538 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: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -810.367105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.367105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.367105 (E_RNA) where: Base-Base interactions energy: -561.267 where: short stacking energy: -238.133 Base-Backbone interact. energy: -1.587 local terms energy: -247.513362 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -56.983 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -70.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -778.537474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.537474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.537474 (E_RNA) where: Base-Base interactions energy: -557.545 where: short stacking energy: -214.172 Base-Backbone interact. energy: -2.141 local terms energy: -218.851141 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -47.754 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -65.280 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -751.400485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.400485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.400485 (E_RNA) where: Base-Base interactions energy: -534.958 where: short stacking energy: -213.498 Base-Backbone interact. energy: -0.001 local terms energy: -216.441721 where: bonds (distance) C4'-P energy: -34.462 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -39.605 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -65.560 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: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -724.119220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.119220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.119220 (E_RNA) where: Base-Base interactions energy: -500.374 where: short stacking energy: -205.754 Base-Backbone interact. energy: -0.727 local terms energy: -223.017830 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -44.985 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -60.468 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -590.946957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.946957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946957 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -185.211 Base-Backbone interact. energy: 5.813 local terms energy: -196.642445 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -41.992 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: 6, replica: 8 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -570.402867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.402867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402867 (E_RNA) where: Base-Base interactions energy: -370.956 where: short stacking energy: -155.278 Base-Backbone interact. energy: -2.358 local terms energy: -197.089143 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -46.896 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -27.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -548.953051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.953051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.953051 (E_RNA) where: Base-Base interactions energy: -384.102 where: short stacking energy: -165.893 Base-Backbone interact. energy: 0.828 local terms energy: -165.678811 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -390.836687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.836687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.836687 (E_RNA) where: Base-Base interactions energy: -216.545 where: short stacking energy: -126.947 Base-Backbone interact. energy: 1.756 local terms energy: -176.047333 where: bonds (distance) C4'-P energy: -47.236 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -340.724104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.724104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.724104 (E_RNA) where: Base-Base interactions energy: -195.445 where: short stacking energy: -103.774 Base-Backbone interact. energy: 1.136 local terms energy: -146.414909 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -17.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -315.265305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.265305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.265305 (E_RNA) where: Base-Base interactions energy: -164.094 where: short stacking energy: -95.492 Base-Backbone interact. energy: -0.451 local terms energy: -150.719735 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -817.089733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.089733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.089733 (E_RNA) where: Base-Base interactions energy: -577.539 where: short stacking energy: -232.032 Base-Backbone interact. energy: -0.854 local terms energy: -238.697299 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -46.978 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -70.304 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: 5 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -806.067980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.067980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.067980 (E_RNA) where: Base-Base interactions energy: -549.048 where: short stacking energy: -228.723 Base-Backbone interact. energy: -0.150 local terms energy: -256.869707 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -69.627 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: 228 Temperature: 1.000000 Total energy: -757.021171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.021171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.021171 (E_RNA) where: Base-Base interactions energy: -525.882 where: short stacking energy: -215.137 Base-Backbone interact. energy: -1.365 local terms energy: -229.773756 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -52.123 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -65.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -735.231414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.231414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.231414 (E_RNA) where: Base-Base interactions energy: -518.417 where: short stacking energy: -213.274 Base-Backbone interact. energy: -1.276 local terms energy: -215.538367 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -48.148 flat angles P-C4'-P energy: -36.171 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: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -609.433034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.433034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.433034 (E_RNA) where: Base-Base interactions energy: -408.616 where: short stacking energy: -175.260 Base-Backbone interact. energy: -0.242 local terms energy: -200.574633 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -46.944 flat angles P-C4'-P energy: -30.583 tors. eta vs tors. theta energy: -39.121 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -526.032158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.032158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.032158 (E_RNA) where: Base-Base interactions energy: -359.256 where: short stacking energy: -163.365 Base-Backbone interact. energy: -1.005 local terms energy: -165.770945 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -28.026 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: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -586.451856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.451856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451856 (E_RNA) where: Base-Base interactions energy: -386.808 where: short stacking energy: -167.278 Base-Backbone interact. energy: 0.058 local terms energy: -199.702189 where: bonds (distance) C4'-P energy: -34.128 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -43.263 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: 3 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -388.658960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.658960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.658960 (E_RNA) where: Base-Base interactions energy: -226.560 where: short stacking energy: -135.487 Base-Backbone interact. energy: -0.519 local terms energy: -161.580640 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -305.696695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.696695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.696695 (E_RNA) where: Base-Base interactions energy: -164.930 where: short stacking energy: -96.533 Base-Backbone interact. energy: 0.577 local terms energy: -141.344080 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -352.286058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.286058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.286058 (E_RNA) where: Base-Base interactions energy: -198.307 where: short stacking energy: -104.158 Base-Backbone interact. energy: 0.398 local terms energy: -154.377727 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -807.039311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.039311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.039311 (E_RNA) where: Base-Base interactions energy: -574.837 where: short stacking energy: -233.277 Base-Backbone interact. energy: -1.246 local terms energy: -230.956785 where: bonds (distance) C4'-P energy: -38.801 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -63.998 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: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -798.309021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.309021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.309021 (E_RNA) where: Base-Base interactions energy: -559.038 where: short stacking energy: -241.543 Base-Backbone interact. energy: -2.115 local terms energy: -237.156856 where: bonds (distance) C4'-P energy: -45.342 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -71.548 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: 7 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -737.013583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.013583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.013583 (E_RNA) where: Base-Base interactions energy: -522.714 where: short stacking energy: -206.787 Base-Backbone interact. energy: -1.561 local terms energy: -212.738606 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -48.157 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -63.689 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: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -730.786885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.786885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.786885 (E_RNA) where: Base-Base interactions energy: -500.730 where: short stacking energy: -194.325 Base-Backbone interact. energy: -1.271 local terms energy: -228.785718 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -52.785 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -63.255 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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -611.548478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.548478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.548478 (E_RNA) where: Base-Base interactions energy: -407.252 where: short stacking energy: -183.901 Base-Backbone interact. energy: -2.093 local terms energy: -202.204183 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -591.084052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.084052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084052 (E_RNA) where: Base-Base interactions energy: -397.111 where: short stacking energy: -171.889 Base-Backbone interact. energy: 1.920 local terms energy: -195.892541 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -34.840 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -515.663884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.663884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.663884 (E_RNA) where: Base-Base interactions energy: -345.815 where: short stacking energy: -138.132 Base-Backbone interact. energy: 3.665 local terms energy: -173.513944 where: bonds (distance) C4'-P energy: -35.127 bonds (distance) P-C4' energy: -46.810 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -383.303659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.303659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.303659 (E_RNA) where: Base-Base interactions energy: -230.949 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.843 local terms energy: -151.511879 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -29.441 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -305.107012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.107012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.107012 (E_RNA) where: Base-Base interactions energy: -145.237 where: short stacking energy: -76.444 Base-Backbone interact. energy: -0.898 local terms energy: -158.971951 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -40.575 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -332.298570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.298570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.298570 (E_RNA) where: Base-Base interactions energy: -182.344 where: short stacking energy: -94.529 Base-Backbone interact. energy: 0.089 local terms energy: -150.043171 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -38.372 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -803.640898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.640898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.640898 (E_RNA) where: Base-Base interactions energy: -565.596 where: short stacking energy: -239.356 Base-Backbone interact. energy: -2.605 local terms energy: -235.440271 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -50.713 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -61.201 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: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -793.162988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.162988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.162988 (E_RNA) where: Base-Base interactions energy: -555.138 where: short stacking energy: -234.346 Base-Backbone interact. energy: -0.355 local terms energy: -237.670195 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -67.250 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: 7 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -740.844670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.844670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.844670 (E_RNA) where: Base-Base interactions energy: -512.967 where: short stacking energy: -210.624 Base-Backbone interact. energy: -0.389 local terms energy: -227.488957 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -44.814 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -31.488 tors. eta vs tors. theta energy: -57.473 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: 4, replica: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -748.291767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.291767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.291767 (E_RNA) where: Base-Base interactions energy: -514.816 where: short stacking energy: -215.310 Base-Backbone interact. energy: -0.551 local terms energy: -232.924482 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -48.855 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -627.858293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.858293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.858293 (E_RNA) where: Base-Base interactions energy: -438.079 where: short stacking energy: -204.764 Base-Backbone interact. energy: 0.494 local terms energy: -190.272687 where: bonds (distance) C4'-P energy: -34.294 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -621.260787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.260787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.260787 (E_RNA) where: Base-Base interactions energy: -399.540 where: short stacking energy: -185.451 Base-Backbone interact. energy: -1.393 local terms energy: -220.328336 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -534.663997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.663997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.663997 (E_RNA) where: Base-Base interactions energy: -345.214 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.810 local terms energy: -188.640138 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -34.904 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: 3 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -391.380476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.380476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.380476 (E_RNA) where: Base-Base interactions energy: -226.235 where: short stacking energy: -137.241 Base-Backbone interact. energy: 2.706 local terms energy: -167.851263 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -38.626 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -21.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -358.522432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.522432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.522432 (E_RNA) where: Base-Base interactions energy: -206.668 where: short stacking energy: -115.854 Base-Backbone interact. energy: -0.716 local terms energy: -151.138420 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -37.161 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -292.006327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.006327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.006327 (E_RNA) where: Base-Base interactions energy: -153.125 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.069 local terms energy: -138.811668 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -41.961 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -13.431 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -787.566567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.566567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.566567 (E_RNA) where: Base-Base interactions energy: -533.129 where: short stacking energy: -218.776 Base-Backbone interact. energy: -2.419 local terms energy: -252.018966 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -70.180 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: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -792.781901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.781901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.781901 (E_RNA) where: Base-Base interactions energy: -551.940 where: short stacking energy: -235.854 Base-Backbone interact. energy: -0.114 local terms energy: -240.728037 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -67.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -753.757302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.757302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.757302 (E_RNA) where: Base-Base interactions energy: -509.693 where: short stacking energy: -214.166 Base-Backbone interact. energy: -1.115 local terms energy: -242.948603 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -56.035 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -65.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -727.539724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.539724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.539724 (E_RNA) where: Base-Base interactions energy: -496.761 where: short stacking energy: -204.128 Base-Backbone interact. energy: 0.005 local terms energy: -230.783475 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -50.591 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -32.237 tors. eta vs tors. theta energy: -56.751 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: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -617.390818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.390818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.390818 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -185.898 Base-Backbone interact. energy: -1.709 local terms energy: -205.268146 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -605.851975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.851975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.851975 (E_RNA) where: Base-Base interactions energy: -408.329 where: short stacking energy: -178.321 Base-Backbone interact. energy: -1.712 local terms energy: -195.811427 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -45.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -539.338484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.338484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.338484 (E_RNA) where: Base-Base interactions energy: -338.135 where: short stacking energy: -158.103 Base-Backbone interact. energy: -0.331 local terms energy: -200.872266 where: bonds (distance) C4'-P energy: -44.099 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -40.043 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -40.904 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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -407.737505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.737505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.737505 (E_RNA) where: Base-Base interactions energy: -225.908 where: short stacking energy: -133.204 Base-Backbone interact. energy: 1.546 local terms energy: -183.375840 where: bonds (distance) C4'-P energy: -42.682 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -31.037 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -338.814580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.814580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.814580 (E_RNA) where: Base-Base interactions energy: -194.160 where: short stacking energy: -87.207 Base-Backbone interact. energy: -1.691 local terms energy: -142.963410 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -288.458641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.458641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.458641 (E_RNA) where: Base-Base interactions energy: -148.323 where: short stacking energy: -89.954 Base-Backbone interact. energy: -1.658 local terms energy: -138.477841 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -7.300 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: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -793.383538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.383538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.383538 (E_RNA) where: Base-Base interactions energy: -545.524 where: short stacking energy: -225.869 Base-Backbone interact. energy: -0.351 local terms energy: -247.508498 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -70.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -768.624739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.624739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.624739 (E_RNA) where: Base-Base interactions energy: -543.043 where: short stacking energy: -216.987 Base-Backbone interact. energy: -2.124 local terms energy: -223.457188 where: bonds (distance) C4'-P energy: -40.517 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -62.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -745.519555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.519555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.519555 (E_RNA) where: Base-Base interactions energy: -517.090 where: short stacking energy: -216.640 Base-Backbone interact. energy: -0.339 local terms energy: -228.090905 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -48.324 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -60.232 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -733.959620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.959620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.959620 (E_RNA) where: Base-Base interactions energy: -509.045 where: short stacking energy: -190.131 Base-Backbone interact. energy: -0.770 local terms energy: -224.145232 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -51.636 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -28.530 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: 2 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -635.653312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.653312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.653312 (E_RNA) where: Base-Base interactions energy: -421.036 where: short stacking energy: -186.603 Base-Backbone interact. energy: -2.403 local terms energy: -212.214420 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -47.209 flat angles C4'-P-C4' energy: -50.200 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -44.504 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -588.849657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.849657 (E_RNA) where: Base-Base interactions energy: -382.172 where: short stacking energy: -164.329 Base-Backbone interact. energy: -2.056 local terms energy: -204.622499 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -50.609 flat angles C4'-P-C4' energy: -40.305 flat angles P-C4'-P energy: -28.512 tors. eta vs tors. theta energy: -45.511 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: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -536.581687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.581687 (E_RNA) where: Base-Base interactions energy: -343.664 where: short stacking energy: -169.869 Base-Backbone interact. energy: -0.466 local terms energy: -192.451682 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -38.604 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -393.368865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.368865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.368865 (E_RNA) where: Base-Base interactions energy: -227.191 where: short stacking energy: -105.961 Base-Backbone interact. energy: -0.772 local terms energy: -165.405854 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -20.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -350.554100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.554100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.554100 (E_RNA) where: Base-Base interactions energy: -200.622 where: short stacking energy: -91.762 Base-Backbone interact. energy: -0.035 local terms energy: -149.897195 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -273.866968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.866968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.866968 (E_RNA) where: Base-Base interactions energy: -144.747 where: short stacking energy: -73.066 Base-Backbone interact. energy: 1.744 local terms energy: -130.864375 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: 0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -825.594543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.594543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.594543 (E_RNA) where: Base-Base interactions energy: -568.120 where: short stacking energy: -238.188 Base-Backbone interact. energy: -1.317 local terms energy: -256.157867 where: bonds (distance) C4'-P energy: -45.705 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -791.290750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.290750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.290750 (E_RNA) where: Base-Base interactions energy: -559.572 where: short stacking energy: -225.562 Base-Backbone interact. energy: -1.017 local terms energy: -230.702301 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -61.049 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: 233 Temperature: 1.000000 Total energy: -753.623047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.623047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.623047 (E_RNA) where: Base-Base interactions energy: -516.190 where: short stacking energy: -215.537 Base-Backbone interact. energy: -1.718 local terms energy: -235.715420 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -46.748 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -67.887 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -726.587721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.587721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.587721 (E_RNA) where: Base-Base interactions energy: -517.206 where: short stacking energy: -206.605 Base-Backbone interact. energy: -0.775 local terms energy: -208.607219 where: bonds (distance) C4'-P energy: -36.165 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -42.896 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -61.986 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: 233 Temperature: 1.100000 Total energy: -645.126200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.126200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.126200 (E_RNA) where: Base-Base interactions energy: -444.487 where: short stacking energy: -197.387 Base-Backbone interact. energy: -1.283 local terms energy: -199.355955 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -47.076 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: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -597.122696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.122696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122696 (E_RNA) where: Base-Base interactions energy: -393.038 where: short stacking energy: -162.507 Base-Backbone interact. energy: -2.300 local terms energy: -201.784546 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -47.004 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -40.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -528.631487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.631487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.631487 (E_RNA) where: Base-Base interactions energy: -341.337 where: short stacking energy: -157.220 Base-Backbone interact. energy: 0.634 local terms energy: -187.927955 where: bonds (distance) C4'-P energy: -41.982 bonds (distance) P-C4' energy: -35.683 flat angles C4'-P-C4' energy: -38.865 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -43.804 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: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -336.018093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.018093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.018093 (E_RNA) where: Base-Base interactions energy: -187.310 where: short stacking energy: -104.007 Base-Backbone interact. energy: 0.070 local terms energy: -148.778368 where: bonds (distance) C4'-P energy: -39.031 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -330.880944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.880944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.880944 (E_RNA) where: Base-Base interactions energy: -190.856 where: short stacking energy: -107.187 Base-Backbone interact. energy: -0.471 local terms energy: -139.554099 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -21.755 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: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -292.626075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.626075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.626075 (E_RNA) where: Base-Base interactions energy: -163.559 where: short stacking energy: -85.397 Base-Backbone interact. energy: -0.111 local terms energy: -128.956083 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -807.421611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.421611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.421611 (E_RNA) where: Base-Base interactions energy: -578.220 where: short stacking energy: -242.158 Base-Backbone interact. energy: 3.094 local terms energy: -232.295697 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -73.587 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: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -778.052018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.052018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.052018 (E_RNA) where: Base-Base interactions energy: -553.792 where: short stacking energy: -221.063 Base-Backbone interact. energy: -0.945 local terms energy: -223.314783 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -64.466 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -749.350154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.350154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.350154 (E_RNA) where: Base-Base interactions energy: -517.695 where: short stacking energy: -198.098 Base-Backbone interact. energy: 0.102 local terms energy: -231.757491 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -49.705 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -58.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -710.195489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.195489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.195489 (E_RNA) where: Base-Base interactions energy: -486.343 where: short stacking energy: -196.275 Base-Backbone interact. energy: -0.423 local terms energy: -223.429264 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -56.139 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -56.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -645.249566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.249566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.249566 (E_RNA) where: Base-Base interactions energy: -448.047 where: short stacking energy: -190.682 Base-Backbone interact. energy: -5.640 local terms energy: -191.562692 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -36.163 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -40.815 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: 234 Temperature: 1.150000 Total energy: -643.044535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.044535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.044535 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -199.558 Base-Backbone interact. energy: -1.075 local terms energy: -216.230499 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -52.335 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -51.937 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -530.973030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.973030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973030 (E_RNA) where: Base-Base interactions energy: -348.310 where: short stacking energy: -174.600 Base-Backbone interact. energy: -1.954 local terms energy: -180.708875 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -38.264 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: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -341.847333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.847333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.847333 (E_RNA) where: Base-Base interactions energy: -179.606 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.872 local terms energy: -161.369915 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -22.732 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: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -354.398556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.398556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.398556 (E_RNA) where: Base-Base interactions energy: -204.864 where: short stacking energy: -99.157 Base-Backbone interact. energy: -0.014 local terms energy: -149.520957 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -41.074 flat angles C4'-P-C4' energy: -39.282 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -9.601 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: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -316.488423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.488423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.488423 (E_RNA) where: Base-Base interactions energy: -180.828 where: short stacking energy: -87.429 Base-Backbone interact. energy: 0.765 local terms energy: -136.426006 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -6.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -820.195214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.195214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.195214 (E_RNA) where: Base-Base interactions energy: -573.602 where: short stacking energy: -251.026 Base-Backbone interact. energy: -1.035 local terms energy: -245.558562 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -74.653 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: 6 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -765.827988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.827988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.827988 (E_RNA) where: Base-Base interactions energy: -537.375 where: short stacking energy: -204.384 Base-Backbone interact. energy: 1.406 local terms energy: -229.859420 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -58.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -741.053645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.053645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.053645 (E_RNA) where: Base-Base interactions energy: -507.980 where: short stacking energy: -222.328 Base-Backbone interact. energy: -1.951 local terms energy: -231.122656 where: bonds (distance) C4'-P energy: -37.309 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -63.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -658.421122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.421122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.421122 (E_RNA) where: Base-Base interactions energy: -438.359 where: short stacking energy: -189.170 Base-Backbone interact. energy: -2.202 local terms energy: -217.860645 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -689.217269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.217269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.217269 (E_RNA) where: Base-Base interactions energy: -470.099 where: short stacking energy: -181.236 Base-Backbone interact. energy: -1.927 local terms energy: -217.190852 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -53.100 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -57.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -638.435542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.435542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.435542 (E_RNA) where: Base-Base interactions energy: -436.521 where: short stacking energy: -190.985 Base-Backbone interact. energy: -0.850 local terms energy: -201.064310 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -45.842 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: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -533.172549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.172549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.172549 (E_RNA) where: Base-Base interactions energy: -349.699 where: short stacking energy: -153.925 Base-Backbone interact. energy: 1.459 local terms energy: -184.932878 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -35.604 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: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -410.186245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.186245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.186245 (E_RNA) where: Base-Base interactions energy: -242.834 where: short stacking energy: -115.218 Base-Backbone interact. energy: -0.275 local terms energy: -167.077451 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -36.064 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -19.854 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: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -329.435096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.435096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.435096 (E_RNA) where: Base-Base interactions energy: -183.063 where: short stacking energy: -95.950 Base-Backbone interact. energy: -2.229 local terms energy: -144.143547 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -11.973 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -298.749775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.749775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.749775 (E_RNA) where: Base-Base interactions energy: -163.155 where: short stacking energy: -77.494 Base-Backbone interact. energy: 5.399 local terms energy: -140.993515 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: 2.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -777.053696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.053696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.053696 (E_RNA) where: Base-Base interactions energy: -532.216 where: short stacking energy: -209.177 Base-Backbone interact. energy: -0.760 local terms energy: -244.077643 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -55.684 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -37.963 tors. eta vs tors. theta energy: -59.290 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: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -786.155453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.155453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.155453 (E_RNA) where: Base-Base interactions energy: -535.467 where: short stacking energy: -230.957 Base-Backbone interact. energy: -2.018 local terms energy: -248.671129 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -73.262 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: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -701.871060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.871060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.871060 (E_RNA) where: Base-Base interactions energy: -487.001 where: short stacking energy: -200.786 Base-Backbone interact. energy: -1.312 local terms energy: -213.558291 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -50.655 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: 236 Temperature: 1.050000 Total energy: -709.802380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.802380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.802380 (E_RNA) where: Base-Base interactions energy: -491.128 where: short stacking energy: -199.356 Base-Backbone interact. energy: -0.290 local terms energy: -218.384422 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -49.121 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -58.746 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: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -704.216068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.216068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.216068 (E_RNA) where: Base-Base interactions energy: -488.655 where: short stacking energy: -214.083 Base-Backbone interact. energy: 2.848 local terms energy: -218.409231 where: bonds (distance) C4'-P energy: -36.968 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -49.320 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -633.511936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.511936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.511936 (E_RNA) where: Base-Base interactions energy: -435.847 where: short stacking energy: -200.319 Base-Backbone interact. energy: -0.912 local terms energy: -196.752759 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -49.434 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -537.233181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.233181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.233181 (E_RNA) where: Base-Base interactions energy: -357.554 where: short stacking energy: -156.024 Base-Backbone interact. energy: -0.933 local terms energy: -178.746629 where: bonds (distance) C4'-P energy: -33.167 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -34.452 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: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -427.287085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.287085 (E_RNA) where: Base-Base interactions energy: -251.273 where: short stacking energy: -113.532 Base-Backbone interact. energy: 0.429 local terms energy: -176.443147 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -47.627 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -27.794 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -321.111263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.111263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.111263 (E_RNA) where: Base-Base interactions energy: -175.728 where: short stacking energy: -104.284 Base-Backbone interact. energy: -0.227 local terms energy: -145.156473 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -16.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -307.152723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.152723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.152723 (E_RNA) where: Base-Base interactions energy: -171.562 where: short stacking energy: -90.137 Base-Backbone interact. energy: 0.626 local terms energy: -136.216933 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -809.700098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.700098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.700098 (E_RNA) where: Base-Base interactions energy: -568.316 where: short stacking energy: -229.762 Base-Backbone interact. energy: -0.968 local terms energy: -240.415664 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -49.607 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -63.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -795.751350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.751350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.751350 (E_RNA) where: Base-Base interactions energy: -555.266 where: short stacking energy: -228.386 Base-Backbone interact. energy: 0.672 local terms energy: -241.157182 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -71.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -689.910032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.910032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.910032 (E_RNA) where: Base-Base interactions energy: -470.119 where: short stacking energy: -182.218 Base-Backbone interact. energy: -2.651 local terms energy: -217.139415 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -693.000028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.000028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.000028 (E_RNA) where: Base-Base interactions energy: -477.510 where: short stacking energy: -211.602 Base-Backbone interact. energy: -0.100 local terms energy: -215.390297 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -38.535 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -56.482 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -665.628875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.628875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.628875 (E_RNA) where: Base-Base interactions energy: -487.318 where: short stacking energy: -189.255 Base-Backbone interact. energy: -0.992 local terms energy: -177.318645 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -36.365 flat angles P-C4'-P energy: -27.555 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: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -629.765793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.765793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.765793 (E_RNA) where: Base-Base interactions energy: -423.381 where: short stacking energy: -176.632 Base-Backbone interact. energy: 2.240 local terms energy: -208.625270 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -47.966 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -39.347 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -547.769258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.769258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.769258 (E_RNA) where: Base-Base interactions energy: -354.981 where: short stacking energy: -164.429 Base-Backbone interact. energy: 1.533 local terms energy: -194.320767 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -44.652 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: 237 Temperature: 1.250000 Total energy: -436.899276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.899276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.899276 (E_RNA) where: Base-Base interactions energy: -267.791 where: short stacking energy: -114.142 Base-Backbone interact. energy: -0.721 local terms energy: -168.386987 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -15.116 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: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -355.711221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.711221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.711221 (E_RNA) where: Base-Base interactions energy: -201.463 where: short stacking energy: -118.237 Base-Backbone interact. energy: 2.227 local terms energy: -156.475377 where: bonds (distance) C4'-P energy: -33.429 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -18.919 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -303.269823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.269823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.269823 (E_RNA) where: Base-Base interactions energy: -190.466 where: short stacking energy: -77.502 Base-Backbone interact. energy: 3.488 local terms energy: -116.292395 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -38.711 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: 3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -803.884233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.884233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.884233 (E_RNA) where: Base-Base interactions energy: -559.403 where: short stacking energy: -221.768 Base-Backbone interact. energy: -1.305 local terms energy: -243.176588 where: bonds (distance) C4'-P energy: -51.011 bonds (distance) P-C4' energy: -45.345 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -786.420691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.420691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.420691 (E_RNA) where: Base-Base interactions energy: -557.203 where: short stacking energy: -225.883 Base-Backbone interact. energy: -1.569 local terms energy: -227.648521 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -28.059 tors. eta vs tors. theta energy: -63.230 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: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -714.820984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.820984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.820984 (E_RNA) where: Base-Base interactions energy: -477.857 where: short stacking energy: -209.940 Base-Backbone interact. energy: -1.759 local terms energy: -235.204734 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -45.186 flat angles C4'-P-C4' energy: -46.891 flat angles P-C4'-P energy: -38.858 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: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -668.097934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.097934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.097934 (E_RNA) where: Base-Base interactions energy: -460.719 where: short stacking energy: -198.044 Base-Backbone interact. energy: 0.128 local terms energy: -207.506858 where: bonds (distance) C4'-P energy: -44.323 bonds (distance) P-C4' energy: -51.722 flat angles C4'-P-C4' energy: -38.609 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -46.601 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: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -672.418391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.418391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.418391 (E_RNA) where: Base-Base interactions energy: -471.045 where: short stacking energy: -184.535 Base-Backbone interact. energy: 2.058 local terms energy: -203.431455 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -37.882 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -625.273515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.273515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.273515 (E_RNA) where: Base-Base interactions energy: -420.964 where: short stacking energy: -178.967 Base-Backbone interact. energy: -0.690 local terms energy: -203.619495 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -40.754 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: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -558.505085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505085 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -186.332 Base-Backbone interact. energy: -1.308 local terms energy: -174.262005 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -32.436 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: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -407.553057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.553057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.553057 (E_RNA) where: Base-Base interactions energy: -236.122 where: short stacking energy: -107.735 Base-Backbone interact. energy: -1.908 local terms energy: -169.522665 where: bonds (distance) C4'-P energy: -39.284 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -19.927 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -325.854667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.854667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.854667 (E_RNA) where: Base-Base interactions energy: -183.409 where: short stacking energy: -94.789 Base-Backbone interact. energy: 0.596 local terms energy: -143.042032 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -277.863823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.863823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.863823 (E_RNA) where: Base-Base interactions energy: -148.260 where: short stacking energy: -80.468 Base-Backbone interact. energy: -0.703 local terms energy: -128.900784 where: bonds (distance) C4'-P energy: -34.839 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: 5.226 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -801.894981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.894981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.894981 (E_RNA) where: Base-Base interactions energy: -549.601 where: short stacking energy: -216.124 Base-Backbone interact. energy: -0.455 local terms energy: -251.839378 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -51.987 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -68.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -799.675331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.675331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.675331 (E_RNA) where: Base-Base interactions energy: -543.933 where: short stacking energy: -229.785 Base-Backbone interact. energy: -0.859 local terms energy: -254.882828 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -51.609 flat angles C4'-P-C4' energy: -52.851 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -69.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -720.871388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.871388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.871388 (E_RNA) where: Base-Base interactions energy: -486.120 where: short stacking energy: -198.953 Base-Backbone interact. energy: -1.333 local terms energy: -233.419201 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -63.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -695.433342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.433342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.433342 (E_RNA) where: Base-Base interactions energy: -468.002 where: short stacking energy: -208.619 Base-Backbone interact. energy: 0.067 local terms energy: -227.497526 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -51.198 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -61.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -668.015959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.015959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.015959 (E_RNA) where: Base-Base interactions energy: -453.476 where: short stacking energy: -199.063 Base-Backbone interact. energy: -2.198 local terms energy: -212.342021 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -48.836 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: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -637.331168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.331168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.331168 (E_RNA) where: Base-Base interactions energy: -439.651 where: short stacking energy: -191.117 Base-Backbone interact. energy: -1.660 local terms energy: -196.020391 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -26.968 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -556.852037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.852037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.852037 (E_RNA) where: Base-Base interactions energy: -371.629 where: short stacking energy: -168.455 Base-Backbone interact. energy: 0.477 local terms energy: -185.699532 where: bonds (distance) C4'-P energy: -35.251 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -43.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -429.207704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.207704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.207704 (E_RNA) where: Base-Base interactions energy: -264.128 where: short stacking energy: -135.314 Base-Backbone interact. energy: -0.227 local terms energy: -164.852916 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -345.042004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.042004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.042004 (E_RNA) where: Base-Base interactions energy: -197.241 where: short stacking energy: -108.793 Base-Backbone interact. energy: -0.843 local terms energy: -146.957388 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -2.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -290.243908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.243908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.243908 (E_RNA) where: Base-Base interactions energy: -158.650 where: short stacking energy: -89.819 Base-Backbone interact. energy: 1.074 local terms energy: -132.667892 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -797.420508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.420508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.420508 (E_RNA) where: Base-Base interactions energy: -550.792 where: short stacking energy: -212.974 Base-Backbone interact. energy: -2.049 local terms energy: -244.580057 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -51.095 flat angles C4'-P-C4' energy: -53.661 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -64.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -807.230059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.230059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.230059 (E_RNA) where: Base-Base interactions energy: -561.710 where: short stacking energy: -234.668 Base-Backbone interact. energy: -0.320 local terms energy: -245.199694 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -76.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -739.206704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.206704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.206704 (E_RNA) where: Base-Base interactions energy: -513.172 where: short stacking energy: -207.539 Base-Backbone interact. energy: -1.553 local terms energy: -224.481411 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -62.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -717.117487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.117487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.117487 (E_RNA) where: Base-Base interactions energy: -487.183 where: short stacking energy: -205.237 Base-Backbone interact. energy: -0.798 local terms energy: -229.135995 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -28.923 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -660.605204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.605204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.605204 (E_RNA) where: Base-Base interactions energy: -456.527 where: short stacking energy: -182.888 Base-Backbone interact. energy: 3.669 local terms energy: -207.747573 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -35.663 flat angles C4'-P-C4' energy: -38.722 flat angles P-C4'-P energy: -36.265 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -634.705847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.705847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.705847 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -174.924 Base-Backbone interact. energy: -1.266 local terms energy: -209.306772 where: bonds (distance) C4'-P energy: -36.404 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -49.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -560.021955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.021955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.021955 (E_RNA) where: Base-Base interactions energy: -356.314 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.558 local terms energy: -203.150083 where: bonds (distance) C4'-P energy: -42.340 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -42.789 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -439.350628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.350628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.350628 (E_RNA) where: Base-Base interactions energy: -258.684 where: short stacking energy: -131.622 Base-Backbone interact. energy: 0.873 local terms energy: -181.539639 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -296.697400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.697400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.697400 (E_RNA) where: Base-Base interactions energy: -171.279 where: short stacking energy: -76.625 Base-Backbone interact. energy: -4.252 local terms energy: -121.166193 where: bonds (distance) C4'-P energy: -32.302 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: 1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -298.848979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.848979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.848979 (E_RNA) where: Base-Base interactions energy: -160.134 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.417 local terms energy: -138.298582 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -824.311155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.311155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.311155 (E_RNA) where: Base-Base interactions energy: -580.334 where: short stacking energy: -227.524 Base-Backbone interact. energy: 0.092 local terms energy: -244.069313 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -46.066 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -66.819 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: 5 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -796.814632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.814632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.814632 (E_RNA) where: Base-Base interactions energy: -545.215 where: short stacking energy: -227.578 Base-Backbone interact. energy: 0.778 local terms energy: -252.377903 where: bonds (distance) C4'-P energy: -48.302 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -54.863 flat angles P-C4'-P energy: -39.994 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -744.043409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.043409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.043409 (E_RNA) where: Base-Base interactions energy: -514.500 where: short stacking energy: -216.592 Base-Backbone interact. energy: -0.463 local terms energy: -229.080672 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -52.037 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -661.375345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.375345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.375345 (E_RNA) where: Base-Base interactions energy: -447.376 where: short stacking energy: -185.496 Base-Backbone interact. energy: 1.213 local terms energy: -215.212201 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -646.785450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.785450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.785450 (E_RNA) where: Base-Base interactions energy: -443.371 where: short stacking energy: -197.095 Base-Backbone interact. energy: -0.942 local terms energy: -202.472708 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -40.842 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -27.758 tors. eta vs tors. theta energy: -44.777 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: 241 Temperature: 1.150000 Total energy: -629.921965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.921965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.921965 (E_RNA) where: Base-Base interactions energy: -436.231 where: short stacking energy: -192.606 Base-Backbone interact. energy: -3.764 local terms energy: -189.926908 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -40.790 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -30.738 tors. eta vs tors. theta energy: -43.199 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: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -553.718463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.718463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.718463 (E_RNA) where: Base-Base interactions energy: -356.232 where: short stacking energy: -180.675 Base-Backbone interact. energy: -1.546 local terms energy: -195.940852 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -48.839 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: 8, replica: 4 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -447.304802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.304802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.304802 (E_RNA) where: Base-Base interactions energy: -284.775 where: short stacking energy: -127.504 Base-Backbone interact. energy: -1.561 local terms energy: -160.968791 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -28.353 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: 3 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -263.552698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.552698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.552698 (E_RNA) where: Base-Base interactions energy: -134.860 where: short stacking energy: -68.522 Base-Backbone interact. energy: 4.656 local terms energy: -133.347991 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -37.504 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -293.393206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.393206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.393206 (E_RNA) where: Base-Base interactions energy: -149.802 where: short stacking energy: -90.370 Base-Backbone interact. energy: 0.909 local terms energy: -144.499678 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -811.857273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.857273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.857273 (E_RNA) where: Base-Base interactions energy: -555.509 where: short stacking energy: -238.220 Base-Backbone interact. energy: -0.536 local terms energy: -255.811611 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -780.581269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.581269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.581269 (E_RNA) where: Base-Base interactions energy: -538.417 where: short stacking energy: -220.989 Base-Backbone interact. energy: -0.384 local terms energy: -241.779907 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -41.694 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -30.226 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -753.707817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.707817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.707817 (E_RNA) where: Base-Base interactions energy: -531.407 where: short stacking energy: -220.800 Base-Backbone interact. energy: 1.182 local terms energy: -223.482118 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -43.597 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -61.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -703.349111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.349111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.349111 (E_RNA) where: Base-Base interactions energy: -482.421 where: short stacking energy: -193.939 Base-Backbone interact. energy: -0.056 local terms energy: -220.871585 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -61.410 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: 242 Temperature: 1.100000 Total energy: -665.550691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.550691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.550691 (E_RNA) where: Base-Base interactions energy: -469.216 where: short stacking energy: -194.541 Base-Backbone interact. energy: 0.818 local terms energy: -197.151919 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -598.983606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.983606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.983606 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -178.986 Base-Backbone interact. energy: -0.070 local terms energy: -196.440669 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -556.951508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.951508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.951508 (E_RNA) where: Base-Base interactions energy: -370.282 where: short stacking energy: -165.151 Base-Backbone interact. energy: 0.551 local terms energy: -187.219802 where: bonds (distance) C4'-P energy: -37.044 bonds (distance) P-C4' energy: -41.250 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -41.596 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: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -403.862358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.862358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.862358 (E_RNA) where: Base-Base interactions energy: -250.182 where: short stacking energy: -120.653 Base-Backbone interact. energy: 3.089 local terms energy: -156.769273 where: bonds (distance) C4'-P energy: -33.001 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -18.534 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: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -287.002347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.002347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.002347 (E_RNA) where: Base-Base interactions energy: -133.807 where: short stacking energy: -69.849 Base-Backbone interact. energy: 0.601 local terms energy: -153.796476 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -46.329 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -7.509 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: 10, replica: 3 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -280.343552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.343552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.343552 (E_RNA) where: Base-Base interactions energy: -156.006 where: short stacking energy: -97.057 Base-Backbone interact. energy: 4.685 local terms energy: -129.023078 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: 2.693 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: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -816.505049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.505049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.505049 (E_RNA) where: Base-Base interactions energy: -563.003 where: short stacking energy: -243.951 Base-Backbone interact. energy: -1.081 local terms energy: -252.421825 where: bonds (distance) C4'-P energy: -48.461 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -35.398 tors. eta vs tors. theta energy: -68.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -785.541662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.541662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.541662 (E_RNA) where: Base-Base interactions energy: -535.266 where: short stacking energy: -212.123 Base-Backbone interact. energy: -0.591 local terms energy: -249.684814 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -65.822 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: 243 Temperature: 1.000000 Total energy: -743.966012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.966012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.966012 (E_RNA) where: Base-Base interactions energy: -514.560 where: short stacking energy: -207.564 Base-Backbone interact. energy: -0.728 local terms energy: -228.678467 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -45.794 flat angles C4'-P-C4' energy: -47.877 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -55.397 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -717.357033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.357033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.357033 (E_RNA) where: Base-Base interactions energy: -485.297 where: short stacking energy: -203.243 Base-Backbone interact. energy: 1.096 local terms energy: -233.155802 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -36.476 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: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -619.021417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.021417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.021417 (E_RNA) where: Base-Base interactions energy: -420.028 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.739 local terms energy: -198.254731 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -36.948 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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -605.365547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.365547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.365547 (E_RNA) where: Base-Base interactions energy: -395.900 where: short stacking energy: -180.622 Base-Backbone interact. energy: -0.908 local terms energy: -208.557431 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -39.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -584.645063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.645063 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -187.122 Base-Backbone interact. energy: -0.146 local terms energy: -184.557462 where: bonds (distance) C4'-P energy: -33.405 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -419.254204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.254204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.254204 (E_RNA) where: Base-Base interactions energy: -257.656 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.637 local terms energy: -160.961804 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -22.778 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -316.636650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.636650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.636650 (E_RNA) where: Base-Base interactions energy: -168.896 where: short stacking energy: -89.207 Base-Backbone interact. energy: 1.206 local terms energy: -148.945733 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -38.752 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -2.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -252.187367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.187367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.187367 (E_RNA) where: Base-Base interactions energy: -134.742 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.669 local terms energy: -116.776082 where: bonds (distance) C4'-P energy: -35.430 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -37.735 flat angles P-C4'-P energy: 0.940 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -808.922570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.922570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.922570 (E_RNA) where: Base-Base interactions energy: -564.754 where: short stacking energy: -246.037 Base-Backbone interact. energy: 0.635 local terms energy: -244.803977 where: bonds (distance) C4'-P energy: -45.134 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -72.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -810.011928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.011928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.011928 (E_RNA) where: Base-Base interactions energy: -575.537 where: short stacking energy: -217.872 Base-Backbone interact. energy: -2.051 local terms energy: -232.423560 where: bonds (distance) C4'-P energy: -37.933 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -63.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -742.980749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.980749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.980749 (E_RNA) where: Base-Base interactions energy: -504.095 where: short stacking energy: -210.978 Base-Backbone interact. energy: -0.791 local terms energy: -238.094798 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -46.418 flat angles C4'-P-C4' energy: -49.469 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -66.598 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: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -720.484082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.484082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.484082 (E_RNA) where: Base-Base interactions energy: -487.488 where: short stacking energy: -203.781 Base-Backbone interact. energy: -0.841 local terms energy: -232.155404 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -49.333 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -66.139 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: 244 Temperature: 1.100000 Total energy: -630.566522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.566522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.566522 (E_RNA) where: Base-Base interactions energy: -424.197 where: short stacking energy: -184.103 Base-Backbone interact. energy: -0.060 local terms energy: -206.309902 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -49.481 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -40.478 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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -606.346826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.346826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.346826 (E_RNA) where: Base-Base interactions energy: -397.083 where: short stacking energy: -171.738 Base-Backbone interact. energy: -1.027 local terms energy: -208.236943 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -552.432191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.432191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.432191 (E_RNA) where: Base-Base interactions energy: -378.177 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.774 local terms energy: -173.480823 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -399.209554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.209554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.209554 (E_RNA) where: Base-Base interactions energy: -225.787 where: short stacking energy: -121.201 Base-Backbone interact. energy: -1.211 local terms energy: -172.210720 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -46.407 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -18.749 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: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -328.381336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.381336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.381336 (E_RNA) where: Base-Base interactions energy: -179.339 where: short stacking energy: -111.102 Base-Backbone interact. energy: 0.369 local terms energy: -149.411350 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -13.947 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: 10, replica: 3 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -273.122777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.122777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.122777 (E_RNA) where: Base-Base interactions energy: -123.160 where: short stacking energy: -74.237 Base-Backbone interact. energy: -0.843 local terms energy: -149.119403 where: bonds (distance) C4'-P energy: -36.942 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -814.399427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.399427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.399427 (E_RNA) where: Base-Base interactions energy: -584.178 where: short stacking energy: -255.120 Base-Backbone interact. energy: -1.409 local terms energy: -228.812567 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -23.699 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: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -795.235506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.235506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.235506 (E_RNA) where: Base-Base interactions energy: -548.231 where: short stacking energy: -223.905 Base-Backbone interact. energy: -1.011 local terms energy: -245.992947 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -37.076 tors. eta vs tors. theta energy: -69.787 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: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -727.699592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.699592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.699592 (E_RNA) where: Base-Base interactions energy: -505.797 where: short stacking energy: -200.747 Base-Backbone interact. energy: -0.263 local terms energy: -221.639973 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -34.144 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: 4, replica: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -733.835535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.835535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.835535 (E_RNA) where: Base-Base interactions energy: -495.701 where: short stacking energy: -195.171 Base-Backbone interact. energy: -0.853 local terms energy: -237.281565 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -606.795951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.795951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.795951 (E_RNA) where: Base-Base interactions energy: -407.146 where: short stacking energy: -156.841 Base-Backbone interact. energy: -0.025 local terms energy: -199.624810 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -612.844755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.844755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.844755 (E_RNA) where: Base-Base interactions energy: -423.374 where: short stacking energy: -186.653 Base-Backbone interact. energy: -0.369 local terms energy: -189.101556 where: bonds (distance) C4'-P energy: -34.562 bonds (distance) P-C4' energy: -37.915 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -40.681 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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -541.142774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.142774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.142774 (E_RNA) where: Base-Base interactions energy: -374.954 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.550 local terms energy: -165.639205 where: bonds (distance) C4'-P energy: -34.341 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -30.396 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: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -422.703157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.703157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.703157 (E_RNA) where: Base-Base interactions energy: -255.826 where: short stacking energy: -124.591 Base-Backbone interact. energy: -0.476 local terms energy: -166.400397 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -18.808 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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -325.740504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.740504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.740504 (E_RNA) where: Base-Base interactions energy: -164.226 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.568 local terms energy: -160.946889 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -16.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -263.152858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.152858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.152858 (E_RNA) where: Base-Base interactions energy: -121.526 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.936 local terms energy: -140.691222 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -814.556835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.556835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.556835 (E_RNA) where: Base-Base interactions energy: -569.583 where: short stacking energy: -257.199 Base-Backbone interact. energy: -0.306 local terms energy: -244.667964 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -45.323 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -76.910 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: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -774.851082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.851082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.851082 (E_RNA) where: Base-Base interactions energy: -545.082 where: short stacking energy: -213.829 Base-Backbone interact. energy: -1.259 local terms energy: -228.510351 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -64.986 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -722.788450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.788450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.788450 (E_RNA) where: Base-Base interactions energy: -501.041 where: short stacking energy: -198.692 Base-Backbone interact. energy: -0.613 local terms energy: -221.134575 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -62.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -717.743527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.743527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.743527 (E_RNA) where: Base-Base interactions energy: -504.545 where: short stacking energy: -201.966 Base-Backbone interact. energy: -1.626 local terms energy: -211.572893 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -57.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -593.152841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.152841 (E_RNA) where: Base-Base interactions energy: -395.309 where: short stacking energy: -172.582 Base-Backbone interact. energy: -1.322 local terms energy: -196.521276 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -38.481 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -618.856341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.856341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.856341 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -179.102 Base-Backbone interact. energy: -0.965 local terms energy: -195.961794 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -48.941 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: 7, replica: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -557.266637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266637 (E_RNA) where: Base-Base interactions energy: -356.209 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.987 local terms energy: -200.071422 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -42.590 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: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -367.763913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.763913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.763913 (E_RNA) where: Base-Base interactions energy: -208.259 where: short stacking energy: -99.849 Base-Backbone interact. energy: 1.759 local terms energy: -161.263752 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -312.289646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.289646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.289646 (E_RNA) where: Base-Base interactions energy: -171.842 where: short stacking energy: -102.805 Base-Backbone interact. energy: -1.188 local terms energy: -139.260229 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -7.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -265.473007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.473007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.473007 (E_RNA) where: Base-Base interactions energy: -117.500 where: short stacking energy: -69.814 Base-Backbone interact. energy: -0.603 local terms energy: -147.369327 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -36.531 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -3.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -820.496602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.496602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.496602 (E_RNA) where: Base-Base interactions energy: -573.472 where: short stacking energy: -252.235 Base-Backbone interact. energy: -1.084 local terms energy: -245.940512 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -71.180 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: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -758.916938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.916938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.916938 (E_RNA) where: Base-Base interactions energy: -518.500 where: short stacking energy: -214.496 Base-Backbone interact. energy: 0.531 local terms energy: -240.947977 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -63.783 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: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -751.942204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.942204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.942204 (E_RNA) where: Base-Base interactions energy: -515.587 where: short stacking energy: -213.872 Base-Backbone interact. energy: -1.260 local terms energy: -235.094674 where: bonds (distance) C4'-P energy: -47.830 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -51.643 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -58.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -703.314314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.314314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.314314 (E_RNA) where: Base-Base interactions energy: -480.963 where: short stacking energy: -198.463 Base-Backbone interact. energy: 2.720 local terms energy: -225.071839 where: bonds (distance) C4'-P energy: -46.148 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -56.319 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: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -584.550411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.550411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.550411 (E_RNA) where: Base-Base interactions energy: -398.706 where: short stacking energy: -169.708 Base-Backbone interact. energy: 2.223 local terms energy: -188.066938 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -35.650 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -35.588 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -634.046908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.046908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.046908 (E_RNA) where: Base-Base interactions energy: -434.162 where: short stacking energy: -191.665 Base-Backbone interact. energy: -3.266 local terms energy: -196.619180 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -43.365 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: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -555.181270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.181270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.181270 (E_RNA) where: Base-Base interactions energy: -354.158 where: short stacking energy: -142.956 Base-Backbone interact. energy: -1.475 local terms energy: -199.548651 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -47.906 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -325.765024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.765024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.765024 (E_RNA) where: Base-Base interactions energy: -178.420 where: short stacking energy: -105.567 Base-Backbone interact. energy: -0.861 local terms energy: -146.484316 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -46.872 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -15.980 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: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -348.252583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.252583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.252583 (E_RNA) where: Base-Base interactions energy: -204.203 where: short stacking energy: -104.132 Base-Backbone interact. energy: -1.468 local terms energy: -142.581753 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -14.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -277.793426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.793426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.793426 (E_RNA) where: Base-Base interactions energy: -134.636 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.361 local terms energy: -142.796843 where: bonds (distance) C4'-P energy: -39.454 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -809.335761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.335761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.335761 (E_RNA) where: Base-Base interactions energy: -550.630 where: short stacking energy: -237.174 Base-Backbone interact. energy: -0.292 local terms energy: -258.414162 where: bonds (distance) C4'-P energy: -50.572 bonds (distance) P-C4' energy: -48.252 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -69.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -750.782919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.782919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.782919 (E_RNA) where: Base-Base interactions energy: -505.072 where: short stacking energy: -216.815 Base-Backbone interact. energy: -1.093 local terms energy: -244.617679 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -751.504858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.504858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.504858 (E_RNA) where: Base-Base interactions energy: -531.813 where: short stacking energy: -208.013 Base-Backbone interact. energy: -0.795 local terms energy: -218.896403 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -59.969 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -680.445853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.445853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.445853 (E_RNA) where: Base-Base interactions energy: -466.458 where: short stacking energy: -189.913 Base-Backbone interact. energy: 1.598 local terms energy: -215.586057 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -42.937 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -46.575 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: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -654.245645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.245645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.245645 (E_RNA) where: Base-Base interactions energy: -444.134 where: short stacking energy: -199.315 Base-Backbone interact. energy: -0.215 local terms energy: -209.896846 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -612.522712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.522712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.522712 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -171.078 Base-Backbone interact. energy: 1.099 local terms energy: -190.068485 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -29.458 tors. eta vs tors. theta energy: -40.784 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: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -532.788718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.788718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.788718 (E_RNA) where: Base-Base interactions energy: -356.237 where: short stacking energy: -160.988 Base-Backbone interact. energy: 0.512 local terms energy: -177.063401 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -345.075606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.075606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.075606 (E_RNA) where: Base-Base interactions energy: -188.852 where: short stacking energy: -114.907 Base-Backbone interact. energy: -1.036 local terms energy: -155.187570 where: bonds (distance) C4'-P energy: -35.324 bonds (distance) P-C4' energy: -35.107 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -22.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -340.398369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.398369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.398369 (E_RNA) where: Base-Base interactions energy: -197.150 where: short stacking energy: -100.600 Base-Backbone interact. energy: -0.341 local terms energy: -142.907073 where: bonds (distance) C4'-P energy: -32.377 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -15.772 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: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -253.480070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.480070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.480070 (E_RNA) where: Base-Base interactions energy: -116.117 where: short stacking energy: -70.521 Base-Backbone interact. energy: 0.228 local terms energy: -137.590697 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -28.417 tors. eta vs tors. theta energy: 6.368 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: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -809.531120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.531120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.531120 (E_RNA) where: Base-Base interactions energy: -579.526 where: short stacking energy: -246.202 Base-Backbone interact. energy: -1.518 local terms energy: -228.487027 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -21.135 tors. eta vs tors. theta energy: -67.644 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: 249 Temperature: 0.950000 Total energy: -778.906365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.906365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.906365 (E_RNA) where: Base-Base interactions energy: -532.322 where: short stacking energy: -216.088 Base-Backbone interact. energy: -0.315 local terms energy: -246.269768 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -62.187 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -751.420157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.420157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.420157 (E_RNA) where: Base-Base interactions energy: -516.734 where: short stacking energy: -219.732 Base-Backbone interact. energy: -1.443 local terms energy: -233.243232 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -40.244 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -67.857 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: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -684.807307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.807307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.807307 (E_RNA) where: Base-Base interactions energy: -457.952 where: short stacking energy: -203.055 Base-Backbone interact. energy: -1.677 local terms energy: -225.178532 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -49.107 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -57.995 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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -657.251717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.251717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.251717 (E_RNA) where: Base-Base interactions energy: -448.943 where: short stacking energy: -195.746 Base-Backbone interact. energy: 1.671 local terms energy: -209.979263 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -42.683 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -600.082907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.082907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.082907 (E_RNA) where: Base-Base interactions energy: -406.987 where: short stacking energy: -170.979 Base-Backbone interact. energy: -0.161 local terms energy: -192.935146 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -536.603893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.603893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.603893 (E_RNA) where: Base-Base interactions energy: -349.552 where: short stacking energy: -152.843 Base-Backbone interact. energy: -2.156 local terms energy: -184.895992 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -45.566 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -391.845329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.845329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.845329 (E_RNA) where: Base-Base interactions energy: -226.529 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.723 local terms energy: -164.592840 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -16.822 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: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -309.170575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.170575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.170575 (E_RNA) where: Base-Base interactions energy: -168.341 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.884 local terms energy: -139.945251 where: bonds (distance) C4'-P energy: -38.033 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -15.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -288.605142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.605142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.605142 (E_RNA) where: Base-Base interactions energy: -137.529 where: short stacking energy: -74.083 Base-Backbone interact. energy: -0.634 local terms energy: -150.441366 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -52.121 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -796.647280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.647280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.647280 (E_RNA) where: Base-Base interactions energy: -549.493 where: short stacking energy: -227.510 Base-Backbone interact. energy: -0.610 local terms energy: -246.544764 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -51.531 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -66.906 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: 250 Temperature: 0.950000 Total energy: -768.482331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.482331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.482331 (E_RNA) where: Base-Base interactions energy: -536.307 where: short stacking energy: -221.798 Base-Backbone interact. energy: -1.086 local terms energy: -231.089296 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -59.305 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -753.642161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.642161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.642161 (E_RNA) where: Base-Base interactions energy: -520.784 where: short stacking energy: -215.181 Base-Backbone interact. energy: -1.241 local terms energy: -231.617663 where: bonds (distance) C4'-P energy: -39.867 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -64.732 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: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -704.462348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.462348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.462348 (E_RNA) where: Base-Base interactions energy: -482.257 where: short stacking energy: -213.868 Base-Backbone interact. energy: -0.959 local terms energy: -221.246568 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -39.048 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -62.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -656.887896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.887896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.887896 (E_RNA) where: Base-Base interactions energy: -434.095 where: short stacking energy: -183.693 Base-Backbone interact. energy: -2.356 local terms energy: -220.436668 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -582.125957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.125957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.125957 (E_RNA) where: Base-Base interactions energy: -406.813 where: short stacking energy: -165.272 Base-Backbone interact. energy: -2.040 local terms energy: -173.272444 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -50.386 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: 250 Temperature: 1.200000 Total energy: -572.725489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.725489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725489 (E_RNA) where: Base-Base interactions energy: -374.692 where: short stacking energy: -166.085 Base-Backbone interact. energy: -2.145 local terms energy: -195.888445 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -40.163 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -41.046 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: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -410.433017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.433017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.433017 (E_RNA) where: Base-Base interactions energy: -248.345 where: short stacking energy: -115.045 Base-Backbone interact. energy: -0.016 local terms energy: -162.072167 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -47.309 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -17.559 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -329.407734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.407734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.407734 (E_RNA) where: Base-Base interactions energy: -191.213 where: short stacking energy: -114.573 Base-Backbone interact. energy: 2.326 local terms energy: -140.520828 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -38.668 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -17.236 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: 3 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -291.783295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.783295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.783295 (E_RNA) where: Base-Base interactions energy: -159.469 where: short stacking energy: -85.824 Base-Backbone interact. energy: 1.762 local terms energy: -134.075607 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -13.183 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -808.767356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.767356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.767356 (E_RNA) where: Base-Base interactions energy: -547.709 where: short stacking energy: -240.980 Base-Backbone interact. energy: -0.260 local terms energy: -260.798809 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -50.744 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -74.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -763.011179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.011179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.011179 (E_RNA) where: Base-Base interactions energy: -530.216 where: short stacking energy: -209.945 Base-Backbone interact. energy: -0.400 local terms energy: -232.394844 where: bonds (distance) C4'-P energy: -51.509 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -59.376 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: 251 Temperature: 1.000000 Total energy: -745.424831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.424831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.424831 (E_RNA) where: Base-Base interactions energy: -499.801 where: short stacking energy: -198.671 Base-Backbone interact. energy: -1.127 local terms energy: -244.497425 where: bonds (distance) C4'-P energy: -48.737 bonds (distance) P-C4' energy: -43.203 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -65.998 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: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -691.201112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.201112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.201112 (E_RNA) where: Base-Base interactions energy: -471.296 where: short stacking energy: -185.313 Base-Backbone interact. energy: -1.444 local terms energy: -218.461545 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -661.799833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.799833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.799833 (E_RNA) where: Base-Base interactions energy: -461.046 where: short stacking energy: -194.302 Base-Backbone interact. energy: -0.644 local terms energy: -200.109829 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -29.342 tors. eta vs tors. theta energy: -39.532 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: 251 Temperature: 1.150000 Total energy: -605.700806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.700806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.700806 (E_RNA) where: Base-Base interactions energy: -402.700 where: short stacking energy: -177.346 Base-Backbone interact. energy: -1.228 local terms energy: -201.772492 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -43.168 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -539.071511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.071511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.071511 (E_RNA) where: Base-Base interactions energy: -343.414 where: short stacking energy: -165.000 Base-Backbone interact. energy: -2.400 local terms energy: -193.258196 where: bonds (distance) C4'-P energy: -44.707 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -39.239 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -43.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -450.508638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.508638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.508638 (E_RNA) where: Base-Base interactions energy: -277.687 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.959 local terms energy: -171.862670 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -34.258 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -38.461 tors. eta vs tors. theta energy: -24.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -344.721965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.721965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.721965 (E_RNA) where: Base-Base interactions energy: -199.940 where: short stacking energy: -102.039 Base-Backbone interact. energy: 0.424 local terms energy: -145.205418 where: bonds (distance) C4'-P energy: -34.647 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -4.851 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -302.109694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.109694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.109694 (E_RNA) where: Base-Base interactions energy: -154.121 where: short stacking energy: -84.486 Base-Backbone interact. energy: -1.048 local terms energy: -146.940658 where: bonds (distance) C4'-P energy: -35.541 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -797.017534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.017534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.017534 (E_RNA) where: Base-Base interactions energy: -547.734 where: short stacking energy: -218.869 Base-Backbone interact. energy: -0.828 local terms energy: -248.455906 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -66.517 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: 252 Temperature: 0.950000 Total energy: -763.963511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.963511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.963511 (E_RNA) where: Base-Base interactions energy: -535.949 where: short stacking energy: -207.416 Base-Backbone interact. energy: -0.516 local terms energy: -227.498983 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -55.159 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: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -760.740236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.740236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.740236 (E_RNA) where: Base-Base interactions energy: -530.180 where: short stacking energy: -220.241 Base-Backbone interact. energy: 1.018 local terms energy: -231.578915 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -45.401 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -68.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -715.747100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.747100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.747100 (E_RNA) where: Base-Base interactions energy: -500.055 where: short stacking energy: -207.491 Base-Backbone interact. energy: -1.281 local terms energy: -214.411571 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -45.220 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -56.866 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -659.204663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.204663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.204663 (E_RNA) where: Base-Base interactions energy: -455.028 where: short stacking energy: -178.826 Base-Backbone interact. energy: -1.825 local terms energy: -202.351503 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -28.365 tors. eta vs tors. theta energy: -43.357 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -603.706080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.706080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706080 (E_RNA) where: Base-Base interactions energy: -420.172 where: short stacking energy: -183.950 Base-Backbone interact. energy: -1.924 local terms energy: -181.609928 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -523.074546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.074546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.074546 (E_RNA) where: Base-Base interactions energy: -354.933 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.660 local terms energy: -167.481152 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -35.263 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: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -524.312638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.312638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.312638 (E_RNA) where: Base-Base interactions energy: -357.349 where: short stacking energy: -159.462 Base-Backbone interact. energy: -0.469 local terms energy: -166.495232 where: bonds (distance) C4'-P energy: -35.024 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -333.839683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.839683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.839683 (E_RNA) where: Base-Base interactions energy: -196.481 where: short stacking energy: -100.602 Base-Backbone interact. energy: 8.629 local terms energy: -145.987582 where: bonds (distance) C4'-P energy: -36.427 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -10.833 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: 3 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -301.343099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.343099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.343099 (E_RNA) where: Base-Base interactions energy: -162.441 where: short stacking energy: -91.466 Base-Backbone interact. energy: 0.942 local terms energy: -139.844045 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -9.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -788.688856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.688856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.688856 (E_RNA) where: Base-Base interactions energy: -549.402 where: short stacking energy: -234.299 Base-Backbone interact. energy: -0.897 local terms energy: -238.390036 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -62.858 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: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -765.000816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.000816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.000816 (E_RNA) where: Base-Base interactions energy: -542.630 where: short stacking energy: -214.221 Base-Backbone interact. energy: 0.300 local terms energy: -222.670972 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -36.635 tors. eta vs tors. theta energy: -65.100 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: 253 Temperature: 1.000000 Total energy: -753.524906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.524906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.524906 (E_RNA) where: Base-Base interactions energy: -532.607 where: short stacking energy: -204.450 Base-Backbone interact. energy: -0.404 local terms energy: -220.514333 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -61.438 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: 253 Temperature: 1.050000 Total energy: -678.296924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.296924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.296924 (E_RNA) where: Base-Base interactions energy: -458.906 where: short stacking energy: -205.698 Base-Backbone interact. energy: -1.500 local terms energy: -217.890805 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -51.288 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: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -691.567898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.567898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.567898 (E_RNA) where: Base-Base interactions energy: -484.022 where: short stacking energy: -204.889 Base-Backbone interact. energy: -1.438 local terms energy: -206.107391 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -604.714636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.714636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.714636 (E_RNA) where: Base-Base interactions energy: -417.604 where: short stacking energy: -186.961 Base-Backbone interact. energy: 1.045 local terms energy: -188.155736 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -43.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -522.608354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.608354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608354 (E_RNA) where: Base-Base interactions energy: -333.559 where: short stacking energy: -152.078 Base-Backbone interact. energy: 0.544 local terms energy: -189.594280 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -557.671971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.671971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671971 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.213 local terms energy: -182.184104 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -36.969 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: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -368.015221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.015221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.015221 (E_RNA) where: Base-Base interactions energy: -205.175 where: short stacking energy: -111.027 Base-Backbone interact. energy: -1.423 local terms energy: -161.416979 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -51.755 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -13.613 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: 3 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -270.814821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.814821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.814821 (E_RNA) where: Base-Base interactions energy: -134.402 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.615 local terms energy: -135.797861 where: bonds (distance) C4'-P energy: -35.528 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -1.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -788.143185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.143185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.143185 (E_RNA) where: Base-Base interactions energy: -543.420 where: short stacking energy: -227.323 Base-Backbone interact. energy: -0.309 local terms energy: -244.413263 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -64.809 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: 2, replica: 5 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -777.728056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.728056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.728056 (E_RNA) where: Base-Base interactions energy: -541.533 where: short stacking energy: -241.090 Base-Backbone interact. energy: -1.264 local terms energy: -234.930612 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -37.819 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -34.359 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: 254 Temperature: 1.000000 Total energy: -760.822909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.822909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.822909 (E_RNA) where: Base-Base interactions energy: -525.002 where: short stacking energy: -213.479 Base-Backbone interact. energy: -0.488 local terms energy: -235.332907 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -53.308 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: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -700.935240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.935240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.935240 (E_RNA) where: Base-Base interactions energy: -491.927 where: short stacking energy: -200.163 Base-Backbone interact. energy: 0.189 local terms energy: -209.196601 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -41.660 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: 5, replica: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -671.752934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.752934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.752934 (E_RNA) where: Base-Base interactions energy: -457.436 where: short stacking energy: -185.912 Base-Backbone interact. energy: 0.921 local terms energy: -215.238350 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -50.426 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -607.316654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316654 (E_RNA) where: Base-Base interactions energy: -420.509 where: short stacking energy: -178.002 Base-Backbone interact. energy: 0.723 local terms energy: -187.529831 where: bonds (distance) C4'-P energy: -33.943 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -561.416628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.416628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.416628 (E_RNA) where: Base-Base interactions energy: -366.829 where: short stacking energy: -160.147 Base-Backbone interact. energy: -0.558 local terms energy: -194.030319 where: bonds (distance) C4'-P energy: -33.829 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -46.998 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -38.815 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: 254 Temperature: 1.250000 Total energy: -506.837701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.837701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.837701 (E_RNA) where: Base-Base interactions energy: -330.997 where: short stacking energy: -162.712 Base-Backbone interact. energy: -0.768 local terms energy: -175.073016 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -348.497041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.497041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.497041 (E_RNA) where: Base-Base interactions energy: -207.849 where: short stacking energy: -106.091 Base-Backbone interact. energy: 3.713 local terms energy: -144.360973 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -41.186 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -275.503967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.503967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.503967 (E_RNA) where: Base-Base interactions energy: -139.204 where: short stacking energy: -64.242 Base-Backbone interact. energy: -1.855 local terms energy: -134.445261 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: 0.179 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: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -797.518034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.518034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.518034 (E_RNA) where: Base-Base interactions energy: -549.595 where: short stacking energy: -216.233 Base-Backbone interact. energy: -2.022 local terms energy: -245.900880 where: bonds (distance) C4'-P energy: -47.875 bonds (distance) P-C4' energy: -52.947 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -60.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -789.450780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.450780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.450780 (E_RNA) where: Base-Base interactions energy: -550.447 where: short stacking energy: -232.077 Base-Backbone interact. energy: -1.743 local terms energy: -237.260263 where: bonds (distance) C4'-P energy: -39.085 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -31.067 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: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -740.381598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.381598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.381598 (E_RNA) where: Base-Base interactions energy: -520.437 where: short stacking energy: -211.118 Base-Backbone interact. energy: -2.022 local terms energy: -217.922901 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -732.542274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.542274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.542274 (E_RNA) where: Base-Base interactions energy: -500.081 where: short stacking energy: -211.344 Base-Backbone interact. energy: -0.878 local terms energy: -231.583307 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -61.440 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -681.616011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.616011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.616011 (E_RNA) where: Base-Base interactions energy: -473.670 where: short stacking energy: -204.796 Base-Backbone interact. energy: -1.162 local terms energy: -206.784152 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -44.138 flat angles P-C4'-P energy: -29.324 tors. eta vs tors. theta energy: -45.248 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: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -583.371779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.371779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.371779 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -178.251 Base-Backbone interact. energy: 0.628 local terms energy: -200.954457 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -49.090 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -562.850389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.850389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.850389 (E_RNA) where: Base-Base interactions energy: -387.569 where: short stacking energy: -170.587 Base-Backbone interact. energy: 0.566 local terms energy: -175.847198 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -36.825 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -38.863 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: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -506.952582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.952582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.952582 (E_RNA) where: Base-Base interactions energy: -333.443 where: short stacking energy: -134.766 Base-Backbone interact. energy: -1.411 local terms energy: -172.098212 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -28.240 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: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -311.048020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.048020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.048020 (E_RNA) where: Base-Base interactions energy: -172.743 where: short stacking energy: -94.622 Base-Backbone interact. energy: -1.306 local terms energy: -136.998697 where: bonds (distance) C4'-P energy: -32.841 bonds (distance) P-C4' energy: -34.263 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -7.809 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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -270.549878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.549878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.549878 (E_RNA) where: Base-Base interactions energy: -132.369 where: short stacking energy: -76.389 Base-Backbone interact. energy: 1.229 local terms energy: -139.410254 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -1.028 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: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -797.074803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.074803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.074803 (E_RNA) where: Base-Base interactions energy: -558.719 where: short stacking energy: -230.573 Base-Backbone interact. energy: -0.311 local terms energy: -238.045002 where: bonds (distance) C4'-P energy: -39.160 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -39.436 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: 2, replica: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -771.652806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.652806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.652806 (E_RNA) where: Base-Base interactions energy: -531.381 where: short stacking energy: -223.718 Base-Backbone interact. energy: 0.567 local terms energy: -240.838329 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -67.918 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -725.005784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.005784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.005784 (E_RNA) where: Base-Base interactions energy: -491.205 where: short stacking energy: -199.989 Base-Backbone interact. energy: -0.355 local terms energy: -233.445972 where: bonds (distance) C4'-P energy: -38.568 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -36.251 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -741.383662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.383662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.383662 (E_RNA) where: Base-Base interactions energy: -512.668 where: short stacking energy: -197.813 Base-Backbone interact. energy: -0.274 local terms energy: -228.441724 where: bonds (distance) C4'-P energy: -49.438 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -29.674 tors. eta vs tors. theta energy: -60.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -692.503586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.503586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.503586 (E_RNA) where: Base-Base interactions energy: -477.024 where: short stacking energy: -197.552 Base-Backbone interact. energy: -1.115 local terms energy: -214.365015 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -56.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -585.800647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.800647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.800647 (E_RNA) where: Base-Base interactions energy: -391.556 where: short stacking energy: -171.659 Base-Backbone interact. energy: -1.811 local terms energy: -192.433557 where: bonds (distance) C4'-P energy: -47.017 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -584.892678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.892678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.892678 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -172.157 Base-Backbone interact. energy: -1.569 local terms energy: -200.400283 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -39.211 flat angles C4'-P-C4' energy: -41.805 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -47.632 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: 256 Temperature: 1.250000 Total energy: -463.154262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.154262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.154262 (E_RNA) where: Base-Base interactions energy: -300.035 where: short stacking energy: -134.437 Base-Backbone interact. energy: -0.362 local terms energy: -162.756973 where: bonds (distance) C4'-P energy: -37.355 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -24.095 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: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -307.454824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.454824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.454824 (E_RNA) where: Base-Base interactions energy: -178.162 where: short stacking energy: -83.621 Base-Backbone interact. energy: 6.333 local terms energy: -135.626196 where: bonds (distance) C4'-P energy: -30.956 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -2.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -276.581712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.581712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.581712 (E_RNA) where: Base-Base interactions energy: -127.993 where: short stacking energy: -83.777 Base-Backbone interact. energy: -0.477 local terms energy: -148.111078 where: bonds (distance) C4'-P energy: -39.278 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -805.594319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.594319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.594319 (E_RNA) where: Base-Base interactions energy: -568.088 where: short stacking energy: -243.112 Base-Backbone interact. energy: -0.872 local terms energy: -236.633794 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -53.996 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -68.662 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -772.099764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.099764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.099764 (E_RNA) where: Base-Base interactions energy: -539.970 where: short stacking energy: -225.903 Base-Backbone interact. energy: -0.652 local terms energy: -231.477954 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -735.650240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.650240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.650240 (E_RNA) where: Base-Base interactions energy: -504.038 where: short stacking energy: -208.111 Base-Backbone interact. energy: 0.012 local terms energy: -231.624208 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -725.256501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.256501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.256501 (E_RNA) where: Base-Base interactions energy: -495.195 where: short stacking energy: -194.112 Base-Backbone interact. energy: -0.365 local terms energy: -229.696881 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -57.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -686.503927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.503927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.503927 (E_RNA) where: Base-Base interactions energy: -458.308 where: short stacking energy: -205.220 Base-Backbone interact. energy: -0.704 local terms energy: -227.492199 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -38.947 tors. eta vs tors. theta energy: -48.919 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: 257 Temperature: 1.150000 Total energy: -592.146243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.146243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.146243 (E_RNA) where: Base-Base interactions energy: -387.068 where: short stacking energy: -179.945 Base-Backbone interact. energy: -1.725 local terms energy: -203.352936 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -47.687 flat angles P-C4'-P energy: -37.472 tors. eta vs tors. theta energy: -41.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -603.049903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.049903 (E_RNA) where: Base-Base interactions energy: -410.443 where: short stacking energy: -168.249 Base-Backbone interact. energy: -1.114 local terms energy: -191.492957 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -427.021026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.021026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.021026 (E_RNA) where: Base-Base interactions energy: -257.694 where: short stacking energy: -123.081 Base-Backbone interact. energy: 0.043 local terms energy: -169.369610 where: bonds (distance) C4'-P energy: -37.554 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -18.264 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: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -320.287070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.287070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.287070 (E_RNA) where: Base-Base interactions energy: -171.724 where: short stacking energy: -95.839 Base-Backbone interact. energy: -0.763 local terms energy: -147.800218 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -6.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -266.591778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.591778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.591778 (E_RNA) where: Base-Base interactions energy: -132.261 where: short stacking energy: -90.961 Base-Backbone interact. energy: 1.748 local terms energy: -136.078702 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -810.131119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.131119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.131119 (E_RNA) where: Base-Base interactions energy: -566.863 where: short stacking energy: -243.408 Base-Backbone interact. energy: 0.905 local terms energy: -244.173747 where: bonds (distance) C4'-P energy: -44.131 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -47.864 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -775.452586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.452586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.452586 (E_RNA) where: Base-Base interactions energy: -549.048 where: short stacking energy: -221.216 Base-Backbone interact. energy: 0.600 local terms energy: -227.005466 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -21.227 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: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -765.563372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.563372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.563372 (E_RNA) where: Base-Base interactions energy: -547.222 where: short stacking energy: -224.436 Base-Backbone interact. energy: -0.634 local terms energy: -217.707351 where: bonds (distance) C4'-P energy: -37.035 bonds (distance) P-C4' energy: -36.112 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -62.481 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -721.128308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.128308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.128308 (E_RNA) where: Base-Base interactions energy: -508.207 where: short stacking energy: -231.787 Base-Backbone interact. energy: -1.359 local terms energy: -211.561703 where: bonds (distance) C4'-P energy: -35.595 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -63.846 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: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -669.713468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.713468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.713468 (E_RNA) where: Base-Base interactions energy: -454.931 where: short stacking energy: -186.520 Base-Backbone interact. energy: -1.537 local terms energy: -213.245887 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -30.678 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -595.996430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.996430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.996430 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -169.218 Base-Backbone interact. energy: -1.348 local terms energy: -189.685229 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -23.609 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: 7, replica: 2 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -586.687830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.687830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.687830 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -167.604 Base-Backbone interact. energy: -1.882 local terms energy: -187.905333 where: bonds (distance) C4'-P energy: -36.274 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -383.259097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.259097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.259097 (E_RNA) where: Base-Base interactions energy: -217.662 where: short stacking energy: -106.491 Base-Backbone interact. energy: -0.716 local terms energy: -164.881710 where: bonds (distance) C4'-P energy: -36.962 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -23.016 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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -286.050345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.050345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.050345 (E_RNA) where: Base-Base interactions energy: -133.358 where: short stacking energy: -84.119 Base-Backbone interact. energy: 3.021 local terms energy: -155.713024 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -45.701 flat angles C4'-P-C4' energy: -40.865 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -288.944232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.944232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.944232 (E_RNA) where: Base-Base interactions energy: -147.833 where: short stacking energy: -85.660 Base-Backbone interact. energy: 0.393 local terms energy: -141.503704 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -7.744 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: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -806.803885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.803885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.803885 (E_RNA) where: Base-Base interactions energy: -564.878 where: short stacking energy: -250.684 Base-Backbone interact. energy: -0.286 local terms energy: -241.639144 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -50.855 flat angles P-C4'-P energy: -36.258 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -770.578452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.578452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.578452 (E_RNA) where: Base-Base interactions energy: -528.722 where: short stacking energy: -217.460 Base-Backbone interact. energy: 0.672 local terms energy: -242.528695 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -52.842 flat angles P-C4'-P energy: -29.758 tors. eta vs tors. theta energy: -68.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -759.483975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.483975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.483975 (E_RNA) where: Base-Base interactions energy: -537.504 where: short stacking energy: -203.259 Base-Backbone interact. energy: -0.458 local terms energy: -221.521212 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -30.001 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -713.434008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.434008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.434008 (E_RNA) where: Base-Base interactions energy: -490.823 where: short stacking energy: -201.593 Base-Backbone interact. energy: 2.206 local terms energy: -224.817719 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -46.862 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -55.312 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: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -673.127763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.127763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.127763 (E_RNA) where: Base-Base interactions energy: -471.885 where: short stacking energy: -213.742 Base-Backbone interact. energy: -2.306 local terms energy: -198.936765 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -47.372 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -52.575 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: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -599.255316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.255316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.255316 (E_RNA) where: Base-Base interactions energy: -426.354 where: short stacking energy: -171.372 Base-Backbone interact. energy: -1.406 local terms energy: -171.495825 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -35.862 flat angles P-C4'-P energy: -29.077 tors. eta vs tors. theta energy: -39.547 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: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -575.237259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.237259 (E_RNA) where: Base-Base interactions energy: -386.371 where: short stacking energy: -155.377 Base-Backbone interact. energy: -1.913 local terms energy: -186.952741 where: bonds (distance) C4'-P energy: -37.842 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -362.850089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.850089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.850089 (E_RNA) where: Base-Base interactions energy: -203.245 where: short stacking energy: -102.514 Base-Backbone interact. energy: 1.099 local terms energy: -160.703980 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -16.667 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: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -296.210945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.210945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.210945 (E_RNA) where: Base-Base interactions energy: -142.665 where: short stacking energy: -86.606 Base-Backbone interact. energy: 1.069 local terms energy: -154.614384 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -52.222 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -3.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -306.775004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.775004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.775004 (E_RNA) where: Base-Base interactions energy: -168.460 where: short stacking energy: -95.784 Base-Backbone interact. energy: 2.566 local terms energy: -140.880510 where: bonds (distance) C4'-P energy: -34.458 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -16.522 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: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -803.684748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.684748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.684748 (E_RNA) where: Base-Base interactions energy: -554.943 where: short stacking energy: -237.132 Base-Backbone interact. energy: -0.957 local terms energy: -247.785025 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -53.601 flat angles P-C4'-P energy: -36.359 tors. eta vs tors. theta energy: -61.682 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -758.568675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.568675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.568675 (E_RNA) where: Base-Base interactions energy: -526.292 where: short stacking energy: -225.665 Base-Backbone interact. energy: -0.978 local terms energy: -231.298172 where: bonds (distance) C4'-P energy: -51.107 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -59.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -744.236589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.236589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.236589 (E_RNA) where: Base-Base interactions energy: -507.880 where: short stacking energy: -219.653 Base-Backbone interact. energy: -0.223 local terms energy: -236.133543 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -61.213 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -738.646666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.646666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.646666 (E_RNA) where: Base-Base interactions energy: -518.861 where: short stacking energy: -213.657 Base-Backbone interact. energy: -0.565 local terms energy: -219.221213 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -70.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -614.378894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.378894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.378894 (E_RNA) where: Base-Base interactions energy: -405.777 where: short stacking energy: -185.894 Base-Backbone interact. energy: -0.775 local terms energy: -207.826367 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -53.393 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: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -577.562284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.562284 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -159.426 Base-Backbone interact. energy: 2.193 local terms energy: -178.432684 where: bonds (distance) C4'-P energy: -37.935 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -559.625756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.625756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.625756 (E_RNA) where: Base-Base interactions energy: -373.172 where: short stacking energy: -158.815 Base-Backbone interact. energy: 1.226 local terms energy: -187.679070 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -38.233 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -26.902 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: 260 Temperature: 1.250000 Total energy: -350.003119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.003119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.003119 (E_RNA) where: Base-Base interactions energy: -191.747 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.257 local terms energy: -157.999662 where: bonds (distance) C4'-P energy: -35.189 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -32.409 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: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -303.807268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.807268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.807268 (E_RNA) where: Base-Base interactions energy: -156.171 where: short stacking energy: -69.747 Base-Backbone interact. energy: 1.412 local terms energy: -149.048372 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -319.629949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.629949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.629949 (E_RNA) where: Base-Base interactions energy: -165.309 where: short stacking energy: -87.177 Base-Backbone interact. energy: -0.488 local terms energy: -153.832344 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -39.854 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -811.544704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.544704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.544704 (E_RNA) where: Base-Base interactions energy: -564.105 where: short stacking energy: -240.702 Base-Backbone interact. energy: -0.815 local terms energy: -246.624910 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -49.595 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -67.652 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: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -748.166141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.166141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.166141 (E_RNA) where: Base-Base interactions energy: -521.610 where: short stacking energy: -212.422 Base-Backbone interact. energy: -0.944 local terms energy: -225.612643 where: bonds (distance) C4'-P energy: -39.475 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -58.846 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: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -759.589753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.589753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.589753 (E_RNA) where: Base-Base interactions energy: -520.568 where: short stacking energy: -201.750 Base-Backbone interact. energy: -1.295 local terms energy: -237.727066 where: bonds (distance) C4'-P energy: -53.824 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -39.472 tors. eta vs tors. theta energy: -56.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -733.966675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.966675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.966675 (E_RNA) where: Base-Base interactions energy: -503.080 where: short stacking energy: -214.858 Base-Backbone interact. energy: -0.439 local terms energy: -230.447586 where: bonds (distance) C4'-P energy: -42.183 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -34.609 tors. eta vs tors. theta energy: -63.774 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: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -643.905028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.905028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.905028 (E_RNA) where: Base-Base interactions energy: -450.850 where: short stacking energy: -181.765 Base-Backbone interact. energy: -1.164 local terms energy: -191.891311 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -597.259619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.259619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.259619 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -176.347 Base-Backbone interact. energy: 2.017 local terms energy: -209.602359 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -35.160 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -542.036945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.036945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.036945 (E_RNA) where: Base-Base interactions energy: -362.205 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.522 local terms energy: -179.310299 where: bonds (distance) C4'-P energy: -39.510 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -438.635006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.635006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.635006 (E_RNA) where: Base-Base interactions energy: -268.134 where: short stacking energy: -146.201 Base-Backbone interact. energy: -0.067 local terms energy: -170.434350 where: bonds (distance) C4'-P energy: -38.056 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -322.490206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.490206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.490206 (E_RNA) where: Base-Base interactions energy: -179.232 where: short stacking energy: -106.127 Base-Backbone interact. energy: -1.191 local terms energy: -142.067678 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -39.061 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -15.461 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: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -292.628526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.628526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.628526 (E_RNA) where: Base-Base interactions energy: -161.984 where: short stacking energy: -86.564 Base-Backbone interact. energy: 0.049 local terms energy: -130.694201 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -36.266 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -11.744 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -797.208542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.208542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.208542 (E_RNA) where: Base-Base interactions energy: -543.858 where: short stacking energy: -228.374 Base-Backbone interact. energy: -0.542 local terms energy: -252.808138 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -47.800 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -67.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -753.348267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.348267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.348267 (E_RNA) where: Base-Base interactions energy: -530.784 where: short stacking energy: -216.290 Base-Backbone interact. energy: -0.570 local terms energy: -221.993489 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -754.018088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.018088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.018088 (E_RNA) where: Base-Base interactions energy: -499.601 where: short stacking energy: -192.693 Base-Backbone interact. energy: -0.195 local terms energy: -254.222553 where: bonds (distance) C4'-P energy: -51.262 bonds (distance) P-C4' energy: -49.777 flat angles C4'-P-C4' energy: -53.006 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -66.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -711.041753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.041753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.041753 (E_RNA) where: Base-Base interactions energy: -501.875 where: short stacking energy: -207.994 Base-Backbone interact. energy: -0.553 local terms energy: -208.613852 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -56.843 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: 2 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -605.055421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.055421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.055421 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -168.930 Base-Backbone interact. energy: 3.386 local terms energy: -191.090405 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -566.740593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.740593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.740593 (E_RNA) where: Base-Base interactions energy: -375.835 where: short stacking energy: -168.826 Base-Backbone interact. energy: 3.180 local terms energy: -194.086109 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -40.948 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -566.246546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.246546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.246546 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.588 local terms energy: -178.876838 where: bonds (distance) C4'-P energy: -39.901 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -39.736 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: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -440.830918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.830918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.830918 (E_RNA) where: Base-Base interactions energy: -275.851 where: short stacking energy: -133.943 Base-Backbone interact. energy: -1.612 local terms energy: -163.368418 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -32.583 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -310.629079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.629079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.629079 (E_RNA) where: Base-Base interactions energy: -149.690 where: short stacking energy: -85.787 Base-Backbone interact. energy: -3.935 local terms energy: -157.003525 where: bonds (distance) C4'-P energy: -39.070 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -6.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -288.810459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.810459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.810459 (E_RNA) where: Base-Base interactions energy: -150.652 where: short stacking energy: -81.242 Base-Backbone interact. energy: 1.024 local terms energy: -139.182574 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -0.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -801.262628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.262628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.262628 (E_RNA) where: Base-Base interactions energy: -556.802 where: short stacking energy: -226.908 Base-Backbone interact. energy: -1.317 local terms energy: -243.143432 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -69.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -756.574392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.574392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.574392 (E_RNA) where: Base-Base interactions energy: -517.916 where: short stacking energy: -216.621 Base-Backbone interact. energy: -0.881 local terms energy: -237.777221 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -63.500 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: 263 Temperature: 1.000000 Total energy: -751.883656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.883656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.883656 (E_RNA) where: Base-Base interactions energy: -542.142 where: short stacking energy: -216.139 Base-Backbone interact. energy: -0.960 local terms energy: -208.781402 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -37.329 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -59.638 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: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -713.704497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.704497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.704497 (E_RNA) where: Base-Base interactions energy: -500.764 where: short stacking energy: -201.795 Base-Backbone interact. energy: 0.258 local terms energy: -213.198979 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -38.022 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -30.962 tors. eta vs tors. theta energy: -61.633 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: 263 Temperature: 1.100000 Total energy: -608.777331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.777331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.777331 (E_RNA) where: Base-Base interactions energy: -405.480 where: short stacking energy: -165.453 Base-Backbone interact. energy: -1.547 local terms energy: -201.749526 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -570.971444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.971444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.971444 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -174.918 Base-Backbone interact. energy: -1.502 local terms energy: -193.842556 where: bonds (distance) C4'-P energy: -35.971 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -527.424243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.424243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.424243 (E_RNA) where: Base-Base interactions energy: -353.355 where: short stacking energy: -142.957 Base-Backbone interact. energy: 0.928 local terms energy: -174.997654 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -39.551 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -33.751 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: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -459.771687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.771687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.771687 (E_RNA) where: Base-Base interactions energy: -295.458 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.878 local terms energy: -163.436377 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -21.394 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -351.523444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.523444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.523444 (E_RNA) where: Base-Base interactions energy: -193.307 where: short stacking energy: -99.079 Base-Backbone interact. energy: -0.605 local terms energy: -157.611566 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -16.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -286.332708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.332708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.332708 (E_RNA) where: Base-Base interactions energy: -162.103 where: short stacking energy: -89.695 Base-Backbone interact. energy: 2.155 local terms energy: -126.384934 where: bonds (distance) C4'-P energy: -35.358 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -8.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -816.437857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.437857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.437857 (E_RNA) where: Base-Base interactions energy: -582.323 where: short stacking energy: -241.029 Base-Backbone interact. energy: -0.596 local terms energy: -233.518743 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -48.765 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -66.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -787.665949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.665949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.665949 (E_RNA) where: Base-Base interactions energy: -552.043 where: short stacking energy: -202.253 Base-Backbone interact. energy: -0.230 local terms energy: -235.392987 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -33.786 tors. eta vs tors. theta energy: -61.433 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: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -737.257956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.257956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.257956 (E_RNA) where: Base-Base interactions energy: -507.065 where: short stacking energy: -202.448 Base-Backbone interact. energy: -2.199 local terms energy: -227.994165 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -50.058 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -58.012 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: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -711.655767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.655767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.655767 (E_RNA) where: Base-Base interactions energy: -493.107 where: short stacking energy: -192.891 Base-Backbone interact. energy: 0.398 local terms energy: -218.947048 where: bonds (distance) C4'-P energy: -40.547 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -39.488 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -59.490 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: 264 Temperature: 1.100000 Total energy: -615.468866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.468866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.468866 (E_RNA) where: Base-Base interactions energy: -421.342 where: short stacking energy: -186.568 Base-Backbone interact. energy: -0.630 local terms energy: -193.496957 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -576.048685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.048685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.048685 (E_RNA) where: Base-Base interactions energy: -389.244 where: short stacking energy: -161.327 Base-Backbone interact. energy: -1.082 local terms energy: -185.722613 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -501.203700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.203700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.203700 (E_RNA) where: Base-Base interactions energy: -329.501 where: short stacking energy: -130.750 Base-Backbone interact. energy: -1.324 local terms energy: -170.378971 where: bonds (distance) C4'-P energy: -41.901 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -23.236 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: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -520.394356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.394356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.394356 (E_RNA) where: Base-Base interactions energy: -324.203 where: short stacking energy: -139.366 Base-Backbone interact. energy: -0.552 local terms energy: -195.639003 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -47.727 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -27.870 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: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -315.085437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.085437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.085437 (E_RNA) where: Base-Base interactions energy: -177.091 where: short stacking energy: -93.091 Base-Backbone interact. energy: -1.212 local terms energy: -136.783311 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -10.647 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: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -304.777870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.777870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.777870 (E_RNA) where: Base-Base interactions energy: -169.877 where: short stacking energy: -94.076 Base-Backbone interact. energy: -0.465 local terms energy: -134.436331 where: bonds (distance) C4'-P energy: -34.861 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -11.234 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: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -803.474152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.474152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.474152 (E_RNA) where: Base-Base interactions energy: -553.091 where: short stacking energy: -231.177 Base-Backbone interact. energy: 1.437 local terms energy: -251.820312 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -47.091 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -68.257 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -793.348270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.348270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.348270 (E_RNA) where: Base-Base interactions energy: -555.813 where: short stacking energy: -230.413 Base-Backbone interact. energy: -0.401 local terms energy: -237.134789 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -60.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -737.537408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.537408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.537408 (E_RNA) where: Base-Base interactions energy: -516.237 where: short stacking energy: -219.660 Base-Backbone interact. energy: -0.385 local terms energy: -220.915542 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -48.344 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -65.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -725.558263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.558263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.558263 (E_RNA) where: Base-Base interactions energy: -511.314 where: short stacking energy: -200.965 Base-Backbone interact. energy: 1.790 local terms energy: -216.033532 where: bonds (distance) C4'-P energy: -35.095 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -60.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -636.087954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.087954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.087954 (E_RNA) where: Base-Base interactions energy: -435.405 where: short stacking energy: -181.352 Base-Backbone interact. energy: -1.725 local terms energy: -198.957784 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -38.216 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: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -583.660614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660614 (E_RNA) where: Base-Base interactions energy: -389.500 where: short stacking energy: -175.984 Base-Backbone interact. energy: 2.569 local terms energy: -196.729556 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -43.283 flat angles C4'-P-C4' energy: -37.791 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -476.508211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.508211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.508211 (E_RNA) where: Base-Base interactions energy: -319.807 where: short stacking energy: -131.444 Base-Backbone interact. energy: 0.363 local terms energy: -157.063884 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -540.658277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.658277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.658277 (E_RNA) where: Base-Base interactions energy: -368.749 where: short stacking energy: -182.487 Base-Backbone interact. energy: -1.553 local terms energy: -170.356066 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -312.276138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.276138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.276138 (E_RNA) where: Base-Base interactions energy: -167.598 where: short stacking energy: -93.410 Base-Backbone interact. energy: 1.852 local terms energy: -146.530924 where: bonds (distance) C4'-P energy: -40.067 bonds (distance) P-C4' energy: -37.810 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -19.432 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: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -300.840347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.840347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.840347 (E_RNA) where: Base-Base interactions energy: -157.860 where: short stacking energy: -69.573 Base-Backbone interact. energy: 3.257 local terms energy: -146.237745 where: bonds (distance) C4'-P energy: -44.044 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -805.471073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.471073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.471073 (E_RNA) where: Base-Base interactions energy: -552.828 where: short stacking energy: -226.674 Base-Backbone interact. energy: -0.432 local terms energy: -252.210890 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -53.828 flat angles P-C4'-P energy: -32.764 tors. eta vs tors. theta energy: -68.950 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: 5 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -805.326638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.326638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.326638 (E_RNA) where: Base-Base interactions energy: -566.083 where: short stacking energy: -240.491 Base-Backbone interact. energy: -0.913 local terms energy: -238.330650 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -31.015 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: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -738.283171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.283171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.283171 (E_RNA) where: Base-Base interactions energy: -521.659 where: short stacking energy: -217.810 Base-Backbone interact. energy: -0.688 local terms energy: -215.936405 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -710.164419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.164419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.164419 (E_RNA) where: Base-Base interactions energy: -504.005 where: short stacking energy: -183.153 Base-Backbone interact. energy: -1.048 local terms energy: -205.111318 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -53.447 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -615.849985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.849985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.849985 (E_RNA) where: Base-Base interactions energy: -412.508 where: short stacking energy: -169.370 Base-Backbone interact. energy: -1.770 local terms energy: -201.571479 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -47.489 flat angles C4'-P-C4' energy: -44.744 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -590.895698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.895698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.895698 (E_RNA) where: Base-Base interactions energy: -400.203 where: short stacking energy: -161.510 Base-Backbone interact. energy: 0.555 local terms energy: -191.247789 where: bonds (distance) C4'-P energy: -47.590 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -550.360788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.360788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.360788 (E_RNA) where: Base-Base interactions energy: -365.269 where: short stacking energy: -158.446 Base-Backbone interact. energy: -0.593 local terms energy: -184.498738 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -459.563605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.563605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.563605 (E_RNA) where: Base-Base interactions energy: -287.547 where: short stacking energy: -138.119 Base-Backbone interact. energy: 2.190 local terms energy: -174.206702 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -36.776 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -27.977 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: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -328.867464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.867464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.867464 (E_RNA) where: Base-Base interactions energy: -189.133 where: short stacking energy: -82.004 Base-Backbone interact. energy: 0.296 local terms energy: -140.030528 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: 2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -281.002559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.002559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.002559 (E_RNA) where: Base-Base interactions energy: -148.580 where: short stacking energy: -86.815 Base-Backbone interact. energy: 1.590 local terms energy: -134.012053 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -3.833 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: 267 Temperature: 0.900000 Total energy: -810.096020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.096020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.096020 (E_RNA) where: Base-Base interactions energy: -567.795 where: short stacking energy: -219.787 Base-Backbone interact. energy: 0.853 local terms energy: -243.154534 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -35.891 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -793.229133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.229133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.229133 (E_RNA) where: Base-Base interactions energy: -557.099 where: short stacking energy: -235.170 Base-Backbone interact. energy: -0.535 local terms energy: -235.595250 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -69.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -750.836840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.836840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.836840 (E_RNA) where: Base-Base interactions energy: -508.052 where: short stacking energy: -206.859 Base-Backbone interact. energy: -1.066 local terms energy: -241.719036 where: bonds (distance) C4'-P energy: -48.234 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -49.274 flat angles P-C4'-P energy: -40.983 tors. eta vs tors. theta energy: -56.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -732.200381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.200381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.200381 (E_RNA) where: Base-Base interactions energy: -496.645 where: short stacking energy: -213.385 Base-Backbone interact. energy: 1.529 local terms energy: -237.083901 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -46.664 flat angles C4'-P-C4' energy: -54.572 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -59.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -624.640126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.640126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.640126 (E_RNA) where: Base-Base interactions energy: -422.215 where: short stacking energy: -183.824 Base-Backbone interact. energy: -1.761 local terms energy: -200.664109 where: bonds (distance) C4'-P energy: -41.080 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -614.308410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.308410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.308410 (E_RNA) where: Base-Base interactions energy: -409.338 where: short stacking energy: -189.209 Base-Backbone interact. energy: -0.927 local terms energy: -204.042888 where: bonds (distance) C4'-P energy: -36.787 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -47.919 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: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -519.852455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.852455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.852455 (E_RNA) where: Base-Base interactions energy: -342.724 where: short stacking energy: -144.416 Base-Backbone interact. energy: -1.693 local terms energy: -175.435323 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -33.351 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: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -466.114766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.114766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114766 (E_RNA) where: Base-Base interactions energy: -271.854 where: short stacking energy: -129.450 Base-Backbone interact. energy: -0.719 local terms energy: -193.542161 where: bonds (distance) C4'-P energy: -45.560 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -325.047220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.047220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.047220 (E_RNA) where: Base-Base interactions energy: -207.522 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.571 local terms energy: -116.955055 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -39.121 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -310.911844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.911844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.911844 (E_RNA) where: Base-Base interactions energy: -172.924 where: short stacking energy: -98.378 Base-Backbone interact. energy: -1.388 local terms energy: -136.599551 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -10.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -821.823326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.823326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.823326 (E_RNA) where: Base-Base interactions energy: -567.995 where: short stacking energy: -232.500 Base-Backbone interact. energy: -1.482 local terms energy: -252.346595 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -50.014 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -70.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -802.228963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.228963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.228963 (E_RNA) where: Base-Base interactions energy: -568.048 where: short stacking energy: -213.753 Base-Backbone interact. energy: -0.374 local terms energy: -233.807147 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -47.817 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -62.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -760.079032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.079032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.079032 (E_RNA) where: Base-Base interactions energy: -532.863 where: short stacking energy: -221.996 Base-Backbone interact. energy: 0.358 local terms energy: -227.573568 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -66.327 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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -724.902119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.902119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.902119 (E_RNA) where: Base-Base interactions energy: -490.260 where: short stacking energy: -214.149 Base-Backbone interact. energy: 0.470 local terms energy: -235.112297 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -29.409 tors. eta vs tors. theta energy: -62.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -641.678095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.678095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.678095 (E_RNA) where: Base-Base interactions energy: -438.468 where: short stacking energy: -189.052 Base-Backbone interact. energy: -2.066 local terms energy: -201.144881 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -592.821711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.821711 (E_RNA) where: Base-Base interactions energy: -386.768 where: short stacking energy: -187.150 Base-Backbone interact. energy: -0.067 local terms energy: -205.986112 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -527.653900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.653900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.653900 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.839 local terms energy: -190.509458 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -462.271012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.271012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.271012 (E_RNA) where: Base-Base interactions energy: -308.601 where: short stacking energy: -144.417 Base-Backbone interact. energy: -1.705 local terms energy: -151.964558 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -37.364 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -22.486 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: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -352.737709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.737709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.737709 (E_RNA) where: Base-Base interactions energy: -200.511 where: short stacking energy: -97.500 Base-Backbone interact. energy: -0.846 local terms energy: -151.380695 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -40.058 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -307.542207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.542207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.542207 (E_RNA) where: Base-Base interactions energy: -168.727 where: short stacking energy: -81.429 Base-Backbone interact. energy: -3.014 local terms energy: -135.800456 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -37.857 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -822.140333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.140333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.140333 (E_RNA) where: Base-Base interactions energy: -575.356 where: short stacking energy: -239.683 Base-Backbone interact. energy: -0.939 local terms energy: -245.845647 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -44.696 flat angles C4'-P-C4' energy: -57.704 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -65.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -798.153669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.153669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.153669 (E_RNA) where: Base-Base interactions energy: -559.966 where: short stacking energy: -224.839 Base-Backbone interact. energy: -2.809 local terms energy: -235.379224 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -64.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -768.388642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.388642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.388642 (E_RNA) where: Base-Base interactions energy: -543.282 where: short stacking energy: -202.070 Base-Backbone interact. energy: -2.146 local terms energy: -222.960044 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -54.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -708.796627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.796627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.796627 (E_RNA) where: Base-Base interactions energy: -471.907 where: short stacking energy: -202.634 Base-Backbone interact. energy: -0.671 local terms energy: -236.218680 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -51.471 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -39.222 tors. eta vs tors. theta energy: -58.533 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: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -625.403089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.403089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.403089 (E_RNA) where: Base-Base interactions energy: -433.032 where: short stacking energy: -171.410 Base-Backbone interact. energy: -2.293 local terms energy: -190.078186 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -571.648125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.648125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.648125 (E_RNA) where: Base-Base interactions energy: -371.679 where: short stacking energy: -178.390 Base-Backbone interact. energy: 3.233 local terms energy: -203.201758 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -513.568342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.568342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.568342 (E_RNA) where: Base-Base interactions energy: -332.126 where: short stacking energy: -165.705 Base-Backbone interact. energy: -1.258 local terms energy: -180.183636 where: bonds (distance) C4'-P energy: -38.606 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -33.673 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: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -474.197316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.197316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.197316 (E_RNA) where: Base-Base interactions energy: -307.166 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.095 local terms energy: -166.935459 where: bonds (distance) C4'-P energy: -35.311 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -310.887174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.887174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.887174 (E_RNA) where: Base-Base interactions energy: -159.492 where: short stacking energy: -85.285 Base-Backbone interact. energy: -1.248 local terms energy: -150.146648 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -10.071 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: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -300.084432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.084432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.084432 (E_RNA) where: Base-Base interactions energy: -161.039 where: short stacking energy: -82.105 Base-Backbone interact. energy: -1.740 local terms energy: -137.306010 where: bonds (distance) C4'-P energy: -35.058 bonds (distance) P-C4' energy: -38.661 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -821.548985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.548985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.548985 (E_RNA) where: Base-Base interactions energy: -576.881 where: short stacking energy: -243.840 Base-Backbone interact. energy: -0.929 local terms energy: -243.739245 where: bonds (distance) C4'-P energy: -42.139 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -71.389 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -777.145157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.145157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.145157 (E_RNA) where: Base-Base interactions energy: -554.052 where: short stacking energy: -224.588 Base-Backbone interact. energy: 1.596 local terms energy: -224.688791 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -39.973 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -64.804 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -747.796658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.796658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.796658 (E_RNA) where: Base-Base interactions energy: -521.496 where: short stacking energy: -213.153 Base-Backbone interact. energy: -2.674 local terms energy: -223.626430 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -46.934 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -29.052 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -693.443071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.443071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.443071 (E_RNA) where: Base-Base interactions energy: -475.197 where: short stacking energy: -199.132 Base-Backbone interact. energy: -0.552 local terms energy: -217.694592 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -37.218 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -32.825 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -606.667325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.667325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.667325 (E_RNA) where: Base-Base interactions energy: -421.378 where: short stacking energy: -160.649 Base-Backbone interact. energy: 1.159 local terms energy: -186.448012 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -32.177 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: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -576.092404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.092404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.092404 (E_RNA) where: Base-Base interactions energy: -372.169 where: short stacking energy: -184.872 Base-Backbone interact. energy: -2.599 local terms energy: -201.324779 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -46.794 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -30.824 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -542.073288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.073288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.073288 (E_RNA) where: Base-Base interactions energy: -349.738 where: short stacking energy: -162.687 Base-Backbone interact. energy: 0.838 local terms energy: -193.173889 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -37.159 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -504.050564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.050564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.050564 (E_RNA) where: Base-Base interactions energy: -310.847 where: short stacking energy: -133.847 Base-Backbone interact. energy: -1.829 local terms energy: -191.375234 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -37.111 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -282.619247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.619247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.619247 (E_RNA) where: Base-Base interactions energy: -136.549 where: short stacking energy: -75.736 Base-Backbone interact. energy: -0.413 local terms energy: -145.656857 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: 4.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -258.741173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.741173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.741173 (E_RNA) where: Base-Base interactions energy: -122.806 where: short stacking energy: -60.596 Base-Backbone interact. energy: -1.140 local terms energy: -134.794899 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -823.847628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.847628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.847628 (E_RNA) where: Base-Base interactions energy: -580.340 where: short stacking energy: -253.446 Base-Backbone interact. energy: -2.558 local terms energy: -240.950103 where: bonds (distance) C4'-P energy: -41.282 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -70.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -774.364335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.364335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.364335 (E_RNA) where: Base-Base interactions energy: -549.550 where: short stacking energy: -230.078 Base-Backbone interact. energy: -0.076 local terms energy: -224.738432 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -30.069 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -744.072893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.072893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.072893 (E_RNA) where: Base-Base interactions energy: -524.321 where: short stacking energy: -210.605 Base-Backbone interact. energy: 2.053 local terms energy: -221.805374 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -46.784 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -60.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -701.233985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.233985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.233985 (E_RNA) where: Base-Base interactions energy: -474.676 where: short stacking energy: -191.374 Base-Backbone interact. energy: -0.399 local terms energy: -226.159526 where: bonds (distance) C4'-P energy: -48.865 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -48.049 flat angles P-C4'-P energy: -27.190 tors. eta vs tors. theta energy: -59.005 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: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -618.066700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.066700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.066700 (E_RNA) where: Base-Base interactions energy: -403.327 where: short stacking energy: -176.437 Base-Backbone interact. energy: -1.673 local terms energy: -213.066433 where: bonds (distance) C4'-P energy: -33.363 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -597.895407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.895407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.895407 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -178.997 Base-Backbone interact. energy: 0.449 local terms energy: -198.175349 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -50.653 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.485 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: 7, replica: 8 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -519.191040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.191040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.191040 (E_RNA) where: Base-Base interactions energy: -346.766 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.074 local terms energy: -172.350660 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -34.756 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -499.639395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.639395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.639395 (E_RNA) where: Base-Base interactions energy: -325.376 where: short stacking energy: -140.062 Base-Backbone interact. energy: -0.833 local terms energy: -173.430055 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -34.833 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -28.759 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: 271 Temperature: 1.300000 Total energy: -321.266302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.266302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.266302 (E_RNA) where: Base-Base interactions energy: -170.769 where: short stacking energy: -89.192 Base-Backbone interact. energy: -1.339 local terms energy: -149.158287 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -36.260 flat angles C4'-P-C4' energy: -39.955 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -7.903 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: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -300.854646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.854646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.854646 (E_RNA) where: Base-Base interactions energy: -165.048 where: short stacking energy: -79.359 Base-Backbone interact. energy: -1.200 local terms energy: -134.607056 where: bonds (distance) C4'-P energy: -35.759 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -6.067 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: 272 Temperature: 0.900000 Total energy: -823.426713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.426713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.426713 (E_RNA) where: Base-Base interactions energy: -580.248 where: short stacking energy: -239.007 Base-Backbone interact. energy: -0.950 local terms energy: -242.228893 where: bonds (distance) C4'-P energy: -41.768 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -70.822 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -771.513963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.513963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.513963 (E_RNA) where: Base-Base interactions energy: -522.096 where: short stacking energy: -215.858 Base-Backbone interact. energy: -2.784 local terms energy: -246.633924 where: bonds (distance) C4'-P energy: -45.424 bonds (distance) P-C4' energy: -47.045 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -35.317 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: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -726.692010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.692010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.692010 (E_RNA) where: Base-Base interactions energy: -506.578 where: short stacking energy: -225.389 Base-Backbone interact. energy: -0.699 local terms energy: -219.414526 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -60.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -739.868216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.868216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.868216 (E_RNA) where: Base-Base interactions energy: -521.873 where: short stacking energy: -216.281 Base-Backbone interact. energy: -1.671 local terms energy: -216.323793 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -46.000 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -57.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -605.114226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.114226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.114226 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -167.351 Base-Backbone interact. energy: -1.754 local terms energy: -180.518529 where: bonds (distance) C4'-P energy: -41.241 bonds (distance) P-C4' energy: -52.733 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -36.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -599.869432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.869432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.869432 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -175.518 Base-Backbone interact. energy: -0.378 local terms energy: -207.549205 where: bonds (distance) C4'-P energy: -42.012 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -44.113 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: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -545.693472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.693472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693472 (E_RNA) where: Base-Base interactions energy: -356.353 where: short stacking energy: -164.012 Base-Backbone interact. energy: -0.811 local terms energy: -188.529487 where: bonds (distance) C4'-P energy: -40.228 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -29.475 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -522.578322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.578322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.578322 (E_RNA) where: Base-Base interactions energy: -336.191 where: short stacking energy: -153.904 Base-Backbone interact. energy: -1.300 local terms energy: -185.087546 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -41.977 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: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -320.336076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.336076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.336076 (E_RNA) where: Base-Base interactions energy: -179.980 where: short stacking energy: -93.091 Base-Backbone interact. energy: -2.064 local terms energy: -138.291795 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -258.342971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.342971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.342971 (E_RNA) where: Base-Base interactions energy: -126.310 where: short stacking energy: -72.254 Base-Backbone interact. energy: 0.455 local terms energy: -132.488259 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: 3.328 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: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -825.165719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.165719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.165719 (E_RNA) where: Base-Base interactions energy: -583.016 where: short stacking energy: -237.370 Base-Backbone interact. energy: -1.994 local terms energy: -240.155691 where: bonds (distance) C4'-P energy: -51.858 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -65.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -778.409229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.409229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.409229 (E_RNA) where: Base-Base interactions energy: -545.311 where: short stacking energy: -217.731 Base-Backbone interact. energy: -0.669 local terms energy: -232.428773 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -53.725 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -62.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -733.420138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.420138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.420138 (E_RNA) where: Base-Base interactions energy: -502.147 where: short stacking energy: -218.044 Base-Backbone interact. energy: -0.650 local terms energy: -230.622673 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -65.451 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: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -703.645294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.645294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.645294 (E_RNA) where: Base-Base interactions energy: -499.097 where: short stacking energy: -192.013 Base-Backbone interact. energy: -0.665 local terms energy: -203.883730 where: bonds (distance) C4'-P energy: -41.627 bonds (distance) P-C4' energy: -38.237 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -46.907 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: 273 Temperature: 1.100000 Total energy: -624.441199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.441199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.441199 (E_RNA) where: Base-Base interactions energy: -414.506 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.761 local terms energy: -209.173519 where: bonds (distance) C4'-P energy: -41.839 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -41.604 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -590.169519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.169519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.169519 (E_RNA) where: Base-Base interactions energy: -394.041 where: short stacking energy: -168.300 Base-Backbone interact. energy: -1.173 local terms energy: -194.955223 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -27.842 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -521.662658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.662658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.662658 (E_RNA) where: Base-Base interactions energy: -340.760 where: short stacking energy: -149.228 Base-Backbone interact. energy: 0.144 local terms energy: -181.046037 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -35.806 flat angles C4'-P-C4' energy: -38.515 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -552.729516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.729516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.729516 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -160.837 Base-Backbone interact. energy: 0.491 local terms energy: -186.705245 where: bonds (distance) C4'-P energy: -38.225 bonds (distance) P-C4' energy: -44.022 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -251.348645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.348645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.348645 (E_RNA) where: Base-Base interactions energy: -95.784 where: short stacking energy: -53.391 Base-Backbone interact. energy: -0.902 local terms energy: -154.663376 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: 2.082 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: 3 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -212.274898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.274898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.274898 (E_RNA) where: Base-Base interactions energy: -87.853 where: short stacking energy: -77.428 Base-Backbone interact. energy: -0.262 local terms energy: -124.160465 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -0.816 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: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -821.482906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.482906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.482906 (E_RNA) where: Base-Base interactions energy: -569.238 where: short stacking energy: -246.834 Base-Backbone interact. energy: -0.982 local terms energy: -251.263352 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -68.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -786.410873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.410873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.410873 (E_RNA) where: Base-Base interactions energy: -541.010 where: short stacking energy: -209.094 Base-Backbone interact. energy: -1.431 local terms energy: -243.969980 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -48.966 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -62.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -717.213047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.213047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.213047 (E_RNA) where: Base-Base interactions energy: -516.295 where: short stacking energy: -204.178 Base-Backbone interact. energy: -1.431 local terms energy: -199.487299 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -48.650 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -53.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -683.875812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.875812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.875812 (E_RNA) where: Base-Base interactions energy: -482.536 where: short stacking energy: -183.567 Base-Backbone interact. energy: -1.941 local terms energy: -199.399039 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -47.733 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -47.260 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -613.568959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.568959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.568959 (E_RNA) where: Base-Base interactions energy: -397.816 where: short stacking energy: -175.653 Base-Backbone interact. energy: -0.905 local terms energy: -214.847827 where: bonds (distance) C4'-P energy: -36.750 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -44.043 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -594.603487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.603487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.603487 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -165.522 Base-Backbone interact. energy: -2.452 local terms energy: -189.035602 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -39.922 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: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -547.327104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327104 (E_RNA) where: Base-Base interactions energy: -366.011 where: short stacking energy: -149.720 Base-Backbone interact. energy: -1.291 local terms energy: -180.024877 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -41.518 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -528.354662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.354662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.354662 (E_RNA) where: Base-Base interactions energy: -352.655 where: short stacking energy: -142.995 Base-Backbone interact. energy: 1.415 local terms energy: -177.114538 where: bonds (distance) C4'-P energy: -46.248 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -26.602 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -241.209880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.209880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.209880 (E_RNA) where: Base-Base interactions energy: -106.459 where: short stacking energy: -58.319 Base-Backbone interact. energy: 3.582 local terms energy: -138.333032 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -2.351 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -220.029389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.029389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.029389 (E_RNA) where: Base-Base interactions energy: -82.613 where: short stacking energy: -79.556 Base-Backbone interact. energy: 1.028 local terms energy: -138.443888 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -7.387 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: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -810.759410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.759410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.759410 (E_RNA) where: Base-Base interactions energy: -571.848 where: short stacking energy: -228.369 Base-Backbone interact. energy: -2.416 local terms energy: -236.495126 where: bonds (distance) C4'-P energy: -48.305 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -69.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -790.373531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.373531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.373531 (E_RNA) where: Base-Base interactions energy: -556.213 where: short stacking energy: -227.245 Base-Backbone interact. energy: 0.115 local terms energy: -234.275401 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -67.431 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: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -733.637836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.637836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.637836 (E_RNA) where: Base-Base interactions energy: -511.809 where: short stacking energy: -187.256 Base-Backbone interact. energy: -0.887 local terms energy: -220.942208 where: bonds (distance) C4'-P energy: -49.378 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -52.324 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: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -698.637599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.637599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.637599 (E_RNA) where: Base-Base interactions energy: -480.533 where: short stacking energy: -210.532 Base-Backbone interact. energy: -0.551 local terms energy: -217.553293 where: bonds (distance) C4'-P energy: -39.540 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -56.025 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: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -601.469044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.469044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.469044 (E_RNA) where: Base-Base interactions energy: -410.049 where: short stacking energy: -168.609 Base-Backbone interact. energy: -1.672 local terms energy: -189.748260 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -35.620 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -30.873 tors. eta vs tors. theta energy: -37.626 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: 275 Temperature: 1.150000 Total energy: -598.117451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.117451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.117451 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -166.832 Base-Backbone interact. energy: -1.735 local terms energy: -190.620283 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -43.467 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -558.879460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.879460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.879460 (E_RNA) where: Base-Base interactions energy: -374.027 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.201 local terms energy: -184.651448 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -41.096 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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -500.549690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.549690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.549690 (E_RNA) where: Base-Base interactions energy: -319.391 where: short stacking energy: -137.151 Base-Backbone interact. energy: -1.208 local terms energy: -179.950319 where: bonds (distance) C4'-P energy: -38.074 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -229.868958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.868958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.868958 (E_RNA) where: Base-Base interactions energy: -88.421 where: short stacking energy: -77.160 Base-Backbone interact. energy: -0.433 local terms energy: -141.015071 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -253.164001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.164001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.164001 (E_RNA) where: Base-Base interactions energy: -99.766 where: short stacking energy: -75.598 Base-Backbone interact. energy: -0.630 local terms energy: -152.767855 where: bonds (distance) C4'-P energy: -43.838 bonds (distance) P-C4' energy: -47.377 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -809.389659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.389659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.389659 (E_RNA) where: Base-Base interactions energy: -556.113 where: short stacking energy: -229.481 Base-Backbone interact. energy: -1.482 local terms energy: -251.795214 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -69.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -792.198060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.198060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.198060 (E_RNA) where: Base-Base interactions energy: -556.730 where: short stacking energy: -225.310 Base-Backbone interact. energy: -1.590 local terms energy: -233.877999 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -51.195 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -27.753 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: 3, replica: 7 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -753.431730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.431730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.431730 (E_RNA) where: Base-Base interactions energy: -509.201 where: short stacking energy: -212.564 Base-Backbone interact. energy: -0.509 local terms energy: -243.722534 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -62.496 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: 276 Temperature: 1.050000 Total energy: -724.221920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.221920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.221920 (E_RNA) where: Base-Base interactions energy: -502.806 where: short stacking energy: -203.893 Base-Backbone interact. energy: -0.936 local terms energy: -220.480450 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -56.141 flat angles P-C4'-P energy: -35.374 tors. eta vs tors. theta energy: -53.925 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: 276 Temperature: 1.100000 Total energy: -629.743256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.743256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.743256 (E_RNA) where: Base-Base interactions energy: -426.944 where: short stacking energy: -174.946 Base-Backbone interact. energy: -1.596 local terms energy: -201.202908 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -40.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -602.415796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.415796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.415796 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -179.470 Base-Backbone interact. energy: -0.995 local terms energy: -194.589644 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -40.754 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: 276 Temperature: 1.200000 Total energy: -565.720644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.720644 (E_RNA) where: Base-Base interactions energy: -372.877 where: short stacking energy: -166.022 Base-Backbone interact. energy: -0.334 local terms energy: -192.509579 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -41.955 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: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -493.149130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.149130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.149130 (E_RNA) where: Base-Base interactions energy: -312.055 where: short stacking energy: -139.434 Base-Backbone interact. energy: -0.128 local terms energy: -180.965495 where: bonds (distance) C4'-P energy: -40.769 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -24.927 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: 3 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -253.208090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.208090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.208090 (E_RNA) where: Base-Base interactions energy: -108.784 where: short stacking energy: -70.353 Base-Backbone interact. energy: -1.121 local terms energy: -143.303058 where: bonds (distance) C4'-P energy: -50.104 bonds (distance) P-C4' energy: -38.545 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -214.495833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.495833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.495833 (E_RNA) where: Base-Base interactions energy: -79.959 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.731 local terms energy: -133.805613 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -37.852 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -6.493 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -788.238213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.238213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.238213 (E_RNA) where: Base-Base interactions energy: -542.168 where: short stacking energy: -224.814 Base-Backbone interact. energy: -1.797 local terms energy: -244.273044 where: bonds (distance) C4'-P energy: -42.502 bonds (distance) P-C4' energy: -51.893 flat angles C4'-P-C4' energy: -49.826 flat angles P-C4'-P energy: -34.064 tors. eta vs tors. theta energy: -65.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -797.697436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.697436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.697436 (E_RNA) where: Base-Base interactions energy: -548.135 where: short stacking energy: -229.192 Base-Backbone interact. energy: -1.803 local terms energy: -247.760246 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -47.979 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -71.404 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: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -740.965077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.965077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.965077 (E_RNA) where: Base-Base interactions energy: -509.300 where: short stacking energy: -234.315 Base-Backbone interact. energy: -2.408 local terms energy: -229.256495 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -26.852 tors. eta vs tors. theta energy: -66.822 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: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -729.042517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.042517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.042517 (E_RNA) where: Base-Base interactions energy: -500.462 where: short stacking energy: -216.177 Base-Backbone interact. energy: -1.951 local terms energy: -226.630037 where: bonds (distance) C4'-P energy: -43.634 bonds (distance) P-C4' energy: -48.930 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -633.543593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.543593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.543593 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -174.978 Base-Backbone interact. energy: -1.362 local terms energy: -188.241116 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -49.241 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -31.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -580.640496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.640496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.640496 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -169.923 Base-Backbone interact. energy: 0.793 local terms energy: -189.501678 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -549.423674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.423674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.423674 (E_RNA) where: Base-Base interactions energy: -343.108 where: short stacking energy: -151.090 Base-Backbone interact. energy: -1.209 local terms energy: -205.107112 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -44.944 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -43.593 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: 8 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -496.814208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.814208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.814208 (E_RNA) where: Base-Base interactions energy: -320.805 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.552 local terms energy: -175.457400 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -246.912332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.912332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.912332 (E_RNA) where: Base-Base interactions energy: -119.342 where: short stacking energy: -76.054 Base-Backbone interact. energy: -0.852 local terms energy: -126.718421 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -210.210655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.210655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.210655 (E_RNA) where: Base-Base interactions energy: -73.661 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.060 local terms energy: -136.489673 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: 5.789 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -810.899181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.899181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.899181 (E_RNA) where: Base-Base interactions energy: -573.099 where: short stacking energy: -233.591 Base-Backbone interact. energy: -2.253 local terms energy: -235.546710 where: bonds (distance) C4'-P energy: -42.981 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -777.422981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.422981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.422981 (E_RNA) where: Base-Base interactions energy: -534.402 where: short stacking energy: -215.812 Base-Backbone interact. energy: -2.507 local terms energy: -240.514283 where: bonds (distance) C4'-P energy: -48.646 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -30.304 tors. eta vs tors. theta energy: -61.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -725.235196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.235196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.235196 (E_RNA) where: Base-Base interactions energy: -491.865 where: short stacking energy: -213.078 Base-Backbone interact. energy: -1.325 local terms energy: -232.045657 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -54.101 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -56.652 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: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -745.208842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.208842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.208842 (E_RNA) where: Base-Base interactions energy: -509.881 where: short stacking energy: -205.757 Base-Backbone interact. energy: -0.185 local terms energy: -235.142431 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -28.805 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: 2 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -627.940593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.940593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.940593 (E_RNA) where: Base-Base interactions energy: -441.994 where: short stacking energy: -174.486 Base-Backbone interact. energy: 5.036 local terms energy: -190.983140 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -28.419 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -605.144145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.144145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144145 (E_RNA) where: Base-Base interactions energy: -404.620 where: short stacking energy: -202.670 Base-Backbone interact. energy: -1.547 local terms energy: -198.977998 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -49.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -564.243166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.243166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243166 (E_RNA) where: Base-Base interactions energy: -368.538 where: short stacking energy: -162.317 Base-Backbone interact. energy: -1.199 local terms energy: -194.506013 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -523.884950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.884950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.884950 (E_RNA) where: Base-Base interactions energy: -351.148 where: short stacking energy: -154.140 Base-Backbone interact. energy: 3.129 local terms energy: -175.865086 where: bonds (distance) C4'-P energy: -35.568 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -43.087 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -38.879 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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -234.251632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.251632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.251632 (E_RNA) where: Base-Base interactions energy: -95.401 where: short stacking energy: -77.189 Base-Backbone interact. energy: 1.921 local terms energy: -140.772405 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -17.978 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -241.943415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.943415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.943415 (E_RNA) where: Base-Base interactions energy: -105.681 where: short stacking energy: -66.030 Base-Backbone interact. energy: 1.414 local terms energy: -137.676623 where: bonds (distance) C4'-P energy: -39.397 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -38.950 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: 5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -816.449325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.449325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.449325 (E_RNA) where: Base-Base interactions energy: -569.435 where: short stacking energy: -239.919 Base-Backbone interact. energy: -2.038 local terms energy: -244.975807 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -63.244 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: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -785.574793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.574793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.574793 (E_RNA) where: Base-Base interactions energy: -547.337 where: short stacking energy: -221.521 Base-Backbone interact. energy: 0.518 local terms energy: -238.755261 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -43.304 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -63.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -733.774453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.774453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.774453 (E_RNA) where: Base-Base interactions energy: -516.086 where: short stacking energy: -207.220 Base-Backbone interact. energy: -2.169 local terms energy: -215.519660 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -30.249 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -723.355715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.355715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.355715 (E_RNA) where: Base-Base interactions energy: -497.649 where: short stacking energy: -210.705 Base-Backbone interact. energy: -0.146 local terms energy: -225.560675 where: bonds (distance) C4'-P energy: -45.059 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -60.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -625.264598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.264598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.264598 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -184.761 Base-Backbone interact. energy: -0.651 local terms energy: -213.639452 where: bonds (distance) C4'-P energy: -43.581 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -48.041 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -46.112 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: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -592.975483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975483 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -175.532 Base-Backbone interact. energy: -0.805 local terms energy: -195.162706 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -29.755 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -551.965247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.965247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.965247 (E_RNA) where: Base-Base interactions energy: -368.647 where: short stacking energy: -161.875 Base-Backbone interact. energy: -0.355 local terms energy: -182.963680 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -46.292 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: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -484.219570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.219570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.219570 (E_RNA) where: Base-Base interactions energy: -310.577 where: short stacking energy: -140.673 Base-Backbone interact. energy: 3.805 local terms energy: -177.447388 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -232.211725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.211725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.211725 (E_RNA) where: Base-Base interactions energy: -92.786 where: short stacking energy: -79.789 Base-Backbone interact. energy: 0.136 local terms energy: -139.561743 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -250.049767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.049767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.049767 (E_RNA) where: Base-Base interactions energy: -115.134 where: short stacking energy: -65.885 Base-Backbone interact. energy: -0.134 local terms energy: -134.781897 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -18.784 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: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -807.779672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.779672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.779672 (E_RNA) where: Base-Base interactions energy: -554.164 where: short stacking energy: -237.155 Base-Backbone interact. energy: -0.521 local terms energy: -253.094137 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -47.590 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -69.950 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: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -801.513613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.513613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.513613 (E_RNA) where: Base-Base interactions energy: -572.071 where: short stacking energy: -238.950 Base-Backbone interact. energy: 1.210 local terms energy: -230.652625 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -64.553 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: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -731.839716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.839716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.839716 (E_RNA) where: Base-Base interactions energy: -513.846 where: short stacking energy: -210.791 Base-Backbone interact. energy: -0.369 local terms energy: -217.624295 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -716.026074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.026074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.026074 (E_RNA) where: Base-Base interactions energy: -505.066 where: short stacking energy: -208.967 Base-Backbone interact. energy: -0.125 local terms energy: -210.834505 where: bonds (distance) C4'-P energy: -42.407 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -52.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -608.057876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.057876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.057876 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -174.367 Base-Backbone interact. energy: -1.061 local terms energy: -194.534559 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -42.074 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: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -646.066338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.066338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.066338 (E_RNA) where: Base-Base interactions energy: -444.767 where: short stacking energy: -198.118 Base-Backbone interact. energy: -0.441 local terms energy: -200.858233 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -40.161 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: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -539.668694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.668694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.668694 (E_RNA) where: Base-Base interactions energy: -351.316 where: short stacking energy: -169.954 Base-Backbone interact. energy: -1.160 local terms energy: -187.193184 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -37.235 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -530.975065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.975065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.975065 (E_RNA) where: Base-Base interactions energy: -346.486 where: short stacking energy: -168.206 Base-Backbone interact. energy: 1.748 local terms energy: -186.236837 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -227.581077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.581077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.581077 (E_RNA) where: Base-Base interactions energy: -87.916 where: short stacking energy: -84.609 Base-Backbone interact. energy: -0.668 local terms energy: -138.997198 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -7.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -212.100152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.100152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.100152 (E_RNA) where: Base-Base interactions energy: -94.608 where: short stacking energy: -77.367 Base-Backbone interact. energy: -1.212 local terms energy: -116.280220 where: bonds (distance) C4'-P energy: -38.095 bonds (distance) P-C4' energy: -38.734 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -0.613 tors. eta vs tors. theta energy: -7.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -817.060614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.060614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.060614 (E_RNA) where: Base-Base interactions energy: -566.965 where: short stacking energy: -217.936 Base-Backbone interact. energy: -1.856 local terms energy: -248.239610 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -67.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -822.491002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.491002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.491002 (E_RNA) where: Base-Base interactions energy: -580.771 where: short stacking energy: -232.335 Base-Backbone interact. energy: -1.582 local terms energy: -240.137212 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -69.320 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -730.345124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.345124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.345124 (E_RNA) where: Base-Base interactions energy: -514.572 where: short stacking energy: -210.333 Base-Backbone interact. energy: -1.179 local terms energy: -214.594236 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -58.012 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: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -719.803977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.803977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.803977 (E_RNA) where: Base-Base interactions energy: -508.703 where: short stacking energy: -206.036 Base-Backbone interact. energy: 1.188 local terms energy: -212.288915 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -50.056 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -615.695808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.695808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.695808 (E_RNA) where: Base-Base interactions energy: -394.584 where: short stacking energy: -188.300 Base-Backbone interact. energy: -1.418 local terms energy: -219.692920 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -51.790 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: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -608.995621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.995621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.995621 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -171.587 Base-Backbone interact. energy: 1.658 local terms energy: -189.846862 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -36.064 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: 7, replica: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -532.031238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.031238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.031238 (E_RNA) where: Base-Base interactions energy: -342.724 where: short stacking energy: -143.551 Base-Backbone interact. energy: -0.230 local terms energy: -189.077772 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -42.523 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -512.522765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.522765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.522765 (E_RNA) where: Base-Base interactions energy: -326.613 where: short stacking energy: -146.643 Base-Backbone interact. energy: -1.113 local terms energy: -184.796886 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -46.177 flat angles C4'-P-C4' energy: -43.859 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -258.694968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.694968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.694968 (E_RNA) where: Base-Base interactions energy: -113.805 where: short stacking energy: -53.925 Base-Backbone interact. energy: 0.486 local terms energy: -145.375311 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -49.599 flat angles C4'-P-C4' energy: -34.364 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -2.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -211.599009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.599009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.599009 (E_RNA) where: Base-Base interactions energy: -85.486 where: short stacking energy: -72.101 Base-Backbone interact. energy: 2.031 local terms energy: -128.144421 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: 1.018 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -815.057483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.057483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.057483 (E_RNA) where: Base-Base interactions energy: -563.474 where: short stacking energy: -236.368 Base-Backbone interact. energy: -2.594 local terms energy: -248.990342 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -50.714 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -66.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -788.412499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.412499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.412499 (E_RNA) where: Base-Base interactions energy: -538.249 where: short stacking energy: -220.179 Base-Backbone interact. energy: -0.578 local terms energy: -249.586253 where: bonds (distance) C4'-P energy: -51.392 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -68.224 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -733.637118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.637118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.637118 (E_RNA) where: Base-Base interactions energy: -527.038 where: short stacking energy: -209.684 Base-Backbone interact. energy: -1.837 local terms energy: -204.761578 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -37.115 flat angles C4'-P-C4' energy: -49.621 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -54.998 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -729.122187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.122187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.122187 (E_RNA) where: Base-Base interactions energy: -502.462 where: short stacking energy: -218.584 Base-Backbone interact. energy: -0.446 local terms energy: -226.214316 where: bonds (distance) C4'-P energy: -37.392 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -70.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -619.917750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.917750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.917750 (E_RNA) where: Base-Base interactions energy: -424.383 where: short stacking energy: -174.212 Base-Backbone interact. energy: -1.406 local terms energy: -194.129662 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -591.518146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.518146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.518146 (E_RNA) where: Base-Base interactions energy: -392.148 where: short stacking energy: -183.171 Base-Backbone interact. energy: -1.027 local terms energy: -198.342684 where: bonds (distance) C4'-P energy: -38.789 bonds (distance) P-C4' energy: -37.994 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -45.043 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: 7, replica: 4 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -550.942944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942944 (E_RNA) where: Base-Base interactions energy: -351.438 where: short stacking energy: -158.320 Base-Backbone interact. energy: -0.971 local terms energy: -198.533805 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -41.799 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -30.627 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -511.516855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.516855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.516855 (E_RNA) where: Base-Base interactions energy: -333.148 where: short stacking energy: -175.783 Base-Backbone interact. energy: 1.739 local terms energy: -180.108579 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -48.790 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: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -230.298738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.298738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.298738 (E_RNA) where: Base-Base interactions energy: -84.385 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.790 local terms energy: -145.124385 where: bonds (distance) C4'-P energy: -35.582 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -299.702130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.702130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.702130 (E_RNA) where: Base-Base interactions energy: -154.067 where: short stacking energy: -92.931 Base-Backbone interact. energy: -1.007 local terms energy: -144.627988 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -14.242 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: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -830.393993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.393993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.393993 (E_RNA) where: Base-Base interactions energy: -573.147 where: short stacking energy: -235.357 Base-Backbone interact. energy: -1.320 local terms energy: -255.927023 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -39.904 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -39.068 tors. eta vs tors. theta energy: -71.317 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: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -771.648411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.648411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.648411 (E_RNA) where: Base-Base interactions energy: -527.836 where: short stacking energy: -207.518 Base-Backbone interact. energy: -2.409 local terms energy: -241.403762 where: bonds (distance) C4'-P energy: -48.204 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -740.771784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.771784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.771784 (E_RNA) where: Base-Base interactions energy: -510.926 where: short stacking energy: -214.024 Base-Backbone interact. energy: -0.936 local terms energy: -228.910613 where: bonds (distance) C4'-P energy: -37.641 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -61.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -732.634187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.634187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.634187 (E_RNA) where: Base-Base interactions energy: -501.735 where: short stacking energy: -204.033 Base-Backbone interact. energy: -1.432 local terms energy: -229.467498 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -63.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -608.315883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.315883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.315883 (E_RNA) where: Base-Base interactions energy: -402.983 where: short stacking energy: -169.081 Base-Backbone interact. energy: -1.742 local terms energy: -203.590858 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -47.790 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -38.257 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: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -591.773605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.773605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.773605 (E_RNA) where: Base-Base interactions energy: -383.918 where: short stacking energy: -175.351 Base-Backbone interact. energy: -1.900 local terms energy: -205.955528 where: bonds (distance) C4'-P energy: -37.753 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -40.618 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -570.448932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.448932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.448932 (E_RNA) where: Base-Base interactions energy: -367.447 where: short stacking energy: -181.517 Base-Backbone interact. energy: -0.955 local terms energy: -202.047372 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -30.290 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -496.572370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.572370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.572370 (E_RNA) where: Base-Base interactions energy: -319.181 where: short stacking energy: -143.095 Base-Backbone interact. energy: -2.057 local terms energy: -175.334503 where: bonds (distance) C4'-P energy: -37.365 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -32.049 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: 283 Temperature: 1.300000 Total energy: -232.209186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.209186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.209186 (E_RNA) where: Base-Base interactions energy: -87.510 where: short stacking energy: -68.343 Base-Backbone interact. energy: -1.017 local terms energy: -143.682366 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -291.081003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.081003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.081003 (E_RNA) where: Base-Base interactions energy: -148.644 where: short stacking energy: -82.518 Base-Backbone interact. energy: -2.153 local terms energy: -140.284281 where: bonds (distance) C4'-P energy: -35.157 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -6.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -799.322726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.322726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.322726 (E_RNA) where: Base-Base interactions energy: -538.841 where: short stacking energy: -222.094 Base-Backbone interact. energy: -0.783 local terms energy: -259.698140 where: bonds (distance) C4'-P energy: -53.614 bonds (distance) P-C4' energy: -46.704 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -46.679 tors. eta vs tors. theta energy: -62.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -785.251645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.251645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.251645 (E_RNA) where: Base-Base interactions energy: -537.401 where: short stacking energy: -210.735 Base-Backbone interact. energy: -0.367 local terms energy: -247.483131 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -51.183 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -66.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -738.815459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.815459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.815459 (E_RNA) where: Base-Base interactions energy: -520.446 where: short stacking energy: -200.613 Base-Backbone interact. energy: -1.242 local terms energy: -217.127802 where: bonds (distance) C4'-P energy: -45.775 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -45.704 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -53.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -718.382197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.382197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.382197 (E_RNA) where: Base-Base interactions energy: -495.843 where: short stacking energy: -196.415 Base-Backbone interact. energy: -1.201 local terms energy: -221.337774 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -636.390201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.390201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.390201 (E_RNA) where: Base-Base interactions energy: -435.156 where: short stacking energy: -185.098 Base-Backbone interact. energy: -1.875 local terms energy: -199.359618 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -44.757 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: 284 Temperature: 1.150000 Total energy: -584.991105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.991105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.991105 (E_RNA) where: Base-Base interactions energy: -391.672 where: short stacking energy: -187.460 Base-Backbone interact. energy: -0.173 local terms energy: -193.146353 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -27.916 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -558.303467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.303467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303467 (E_RNA) where: Base-Base interactions energy: -358.882 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.361 local terms energy: -199.059823 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -40.889 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: 284 Temperature: 1.250000 Total energy: -512.773684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.773684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.773684 (E_RNA) where: Base-Base interactions energy: -336.578 where: short stacking energy: -154.789 Base-Backbone interact. energy: 1.776 local terms energy: -177.972224 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -27.551 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: 9, replica: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -317.898037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.898037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.898037 (E_RNA) where: Base-Base interactions energy: -182.877 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.705 local terms energy: -134.316315 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -43.966 flat angles C4'-P-C4' energy: -39.508 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -12.414 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: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -221.149751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.149751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.149751 (E_RNA) where: Base-Base interactions energy: -87.276 where: short stacking energy: -70.379 Base-Backbone interact. energy: -1.805 local terms energy: -132.068553 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: 1.246 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: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -818.669890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.669890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.669890 (E_RNA) where: Base-Base interactions energy: -584.909 where: short stacking energy: -254.126 Base-Backbone interact. energy: -0.649 local terms energy: -233.112069 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -41.767 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -68.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -786.011917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.011917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.011917 (E_RNA) where: Base-Base interactions energy: -544.384 where: short stacking energy: -226.375 Base-Backbone interact. energy: -0.371 local terms energy: -241.256286 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -37.166 tors. eta vs tors. theta energy: -72.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -742.490280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.490280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.490280 (E_RNA) where: Base-Base interactions energy: -521.959 where: short stacking energy: -209.861 Base-Backbone interact. energy: -0.709 local terms energy: -219.822100 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -61.456 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: 285 Temperature: 1.050000 Total energy: -705.111964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.111964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.111964 (E_RNA) where: Base-Base interactions energy: -498.761 where: short stacking energy: -198.165 Base-Backbone interact. energy: -1.140 local terms energy: -205.211652 where: bonds (distance) C4'-P energy: -34.884 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -56.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -630.890999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.890999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.890999 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -188.900 Base-Backbone interact. energy: -2.460 local terms energy: -204.373698 where: bonds (distance) C4'-P energy: -40.316 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -46.015 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: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -566.523336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.523336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.523336 (E_RNA) where: Base-Base interactions energy: -366.929 where: short stacking energy: -153.516 Base-Backbone interact. energy: 0.059 local terms energy: -199.653861 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -49.543 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -35.201 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: 285 Temperature: 1.200000 Total energy: -566.202168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.202168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.202168 (E_RNA) where: Base-Base interactions energy: -361.022 where: short stacking energy: -152.564 Base-Backbone interact. energy: -0.307 local terms energy: -204.873925 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -43.800 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -47.134 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -529.003809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.003809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.003809 (E_RNA) where: Base-Base interactions energy: -347.284 where: short stacking energy: -169.458 Base-Backbone interact. energy: 0.215 local terms energy: -181.935667 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -40.166 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: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -295.007829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.007829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.007829 (E_RNA) where: Base-Base interactions energy: -152.340 where: short stacking energy: -84.246 Base-Backbone interact. energy: -1.473 local terms energy: -141.194603 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -203.610111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.610111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.610111 (E_RNA) where: Base-Base interactions energy: -66.472 where: short stacking energy: -60.260 Base-Backbone interact. energy: -2.249 local terms energy: -134.888755 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -809.821847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.821847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.821847 (E_RNA) where: Base-Base interactions energy: -570.752 where: short stacking energy: -243.483 Base-Backbone interact. energy: -0.925 local terms energy: -238.145410 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -45.319 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -72.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -803.603378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.603378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.603378 (E_RNA) where: Base-Base interactions energy: -553.642 where: short stacking energy: -226.622 Base-Backbone interact. energy: -0.703 local terms energy: -249.257796 where: bonds (distance) C4'-P energy: -48.520 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -52.736 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -66.638 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: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -729.266592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.266592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.266592 (E_RNA) where: Base-Base interactions energy: -514.231 where: short stacking energy: -185.497 Base-Backbone interact. energy: -0.931 local terms energy: -214.105100 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -40.103 flat angles P-C4'-P energy: -26.512 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: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -705.327149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.327149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.327149 (E_RNA) where: Base-Base interactions energy: -514.068 where: short stacking energy: -190.727 Base-Backbone interact. energy: -1.525 local terms energy: -189.734679 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -36.758 flat angles C4'-P-C4' energy: -48.474 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -54.325 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: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -630.997338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.997338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.997338 (E_RNA) where: Base-Base interactions energy: -430.298 where: short stacking energy: -184.377 Base-Backbone interact. energy: 1.955 local terms energy: -202.653975 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -45.517 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -42.316 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -577.339203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.339203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.339203 (E_RNA) where: Base-Base interactions energy: -378.581 where: short stacking energy: -153.978 Base-Backbone interact. energy: -0.189 local terms energy: -198.569201 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -37.913 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -534.072301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.072301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.072301 (E_RNA) where: Base-Base interactions energy: -342.790 where: short stacking energy: -143.555 Base-Backbone interact. energy: -0.466 local terms energy: -190.816944 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -47.228 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -33.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -536.844114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.844114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.844114 (E_RNA) where: Base-Base interactions energy: -350.730 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.876 local terms energy: -185.237850 where: bonds (distance) C4'-P energy: -36.505 bonds (distance) P-C4' energy: -34.132 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -39.948 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -319.173525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.173525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.173525 (E_RNA) where: Base-Base interactions energy: -158.980 where: short stacking energy: -96.555 Base-Backbone interact. energy: -0.871 local terms energy: -159.323267 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -219.361543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.361543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.361543 (E_RNA) where: Base-Base interactions energy: -88.770 where: short stacking energy: -65.176 Base-Backbone interact. energy: 3.275 local terms energy: -133.866791 where: bonds (distance) C4'-P energy: -35.357 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: 2.476 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -828.694777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.694777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.694777 (E_RNA) where: Base-Base interactions energy: -579.716 where: short stacking energy: -249.289 Base-Backbone interact. energy: -1.703 local terms energy: -247.275314 where: bonds (distance) C4'-P energy: -48.085 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -69.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -782.540168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.540168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.540168 (E_RNA) where: Base-Base interactions energy: -542.597 where: short stacking energy: -226.446 Base-Backbone interact. energy: -1.721 local terms energy: -238.221966 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -51.954 flat angles C4'-P-C4' energy: -47.867 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -70.944 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: 7 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -731.925124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.925124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.925124 (E_RNA) where: Base-Base interactions energy: -513.489 where: short stacking energy: -212.283 Base-Backbone interact. energy: -0.817 local terms energy: -217.619412 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -64.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -699.162841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.162841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.162841 (E_RNA) where: Base-Base interactions energy: -496.448 where: short stacking energy: -207.516 Base-Backbone interact. energy: -1.619 local terms energy: -201.095860 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -45.075 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -640.449097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.449097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.449097 (E_RNA) where: Base-Base interactions energy: -441.273 where: short stacking energy: -199.982 Base-Backbone interact. energy: 1.750 local terms energy: -200.926091 where: bonds (distance) C4'-P energy: -32.534 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -597.798599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.798599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.798599 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -174.132 Base-Backbone interact. energy: 0.693 local terms energy: -185.762992 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -39.823 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -496.504157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.504157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.504157 (E_RNA) where: Base-Base interactions energy: -304.117 where: short stacking energy: -137.832 Base-Backbone interact. energy: -0.306 local terms energy: -192.080799 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -34.312 tors. eta vs tors. theta energy: -30.075 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: 4 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -475.746191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.746191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.746191 (E_RNA) where: Base-Base interactions energy: -303.685 where: short stacking energy: -124.174 Base-Backbone interact. energy: 0.663 local terms energy: -172.723977 where: bonds (distance) C4'-P energy: -40.973 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -32.068 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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -305.149793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.149793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.149793 (E_RNA) where: Base-Base interactions energy: -179.966 where: short stacking energy: -95.653 Base-Backbone interact. energy: -1.919 local terms energy: -123.264814 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: 2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -220.228786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.228786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.228786 (E_RNA) where: Base-Base interactions energy: -74.287 where: short stacking energy: -65.977 Base-Backbone interact. energy: -0.969 local terms energy: -144.972244 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -815.283784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.283784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.283784 (E_RNA) where: Base-Base interactions energy: -564.099 where: short stacking energy: -231.688 Base-Backbone interact. energy: -2.009 local terms energy: -249.176141 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -51.245 flat angles C4'-P-C4' energy: -50.032 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -66.539 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -786.645432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.645432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.645432 (E_RNA) where: Base-Base interactions energy: -541.838 where: short stacking energy: -231.045 Base-Backbone interact. energy: -0.914 local terms energy: -243.893175 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -54.432 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -68.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -743.121586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.121586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.121586 (E_RNA) where: Base-Base interactions energy: -511.137 where: short stacking energy: -220.745 Base-Backbone interact. energy: -1.650 local terms energy: -230.334717 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -65.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -712.698462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.698462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.698462 (E_RNA) where: Base-Base interactions energy: -502.726 where: short stacking energy: -204.944 Base-Backbone interact. energy: -0.967 local terms energy: -209.005217 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -23.871 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: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -587.546433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.546433 (E_RNA) where: Base-Base interactions energy: -386.715 where: short stacking energy: -176.192 Base-Backbone interact. energy: -0.706 local terms energy: -200.125082 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -37.286 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -611.237834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.237834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.237834 (E_RNA) where: Base-Base interactions energy: -416.578 where: short stacking energy: -181.818 Base-Backbone interact. energy: 0.358 local terms energy: -195.017735 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -39.348 flat angles C4'-P-C4' energy: -39.579 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -45.414 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: 288 Temperature: 1.200000 Total energy: -532.981648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.981648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.981648 (E_RNA) where: Base-Base interactions energy: -340.850 where: short stacking energy: -168.832 Base-Backbone interact. energy: 0.217 local terms energy: -192.348437 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -41.452 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: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -481.917642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.917642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.917642 (E_RNA) where: Base-Base interactions energy: -303.898 where: short stacking energy: -141.256 Base-Backbone interact. energy: 0.381 local terms energy: -178.401374 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -352.882589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.882589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.882589 (E_RNA) where: Base-Base interactions energy: -200.788 where: short stacking energy: -108.210 Base-Backbone interact. energy: 0.489 local terms energy: -152.583381 where: bonds (distance) C4'-P energy: -39.417 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -218.967694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.967694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.967694 (E_RNA) where: Base-Base interactions energy: -73.673 where: short stacking energy: -56.172 Base-Backbone interact. energy: -4.241 local terms energy: -141.053970 where: bonds (distance) C4'-P energy: -38.733 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -26.140 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: 1, replica: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -807.639170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.639170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.639170 (E_RNA) where: Base-Base interactions energy: -568.059 where: short stacking energy: -241.150 Base-Backbone interact. energy: -2.868 local terms energy: -236.712394 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -68.985 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: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -781.826253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.826253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.826253 (E_RNA) where: Base-Base interactions energy: -545.818 where: short stacking energy: -215.598 Base-Backbone interact. energy: -2.216 local terms energy: -233.792298 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -29.536 tors. eta vs tors. theta energy: -69.604 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: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -746.801591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.801591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.801591 (E_RNA) where: Base-Base interactions energy: -521.947 where: short stacking energy: -216.314 Base-Backbone interact. energy: -0.974 local terms energy: -223.881499 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -32.508 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -58.681 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: 289 Temperature: 1.050000 Total energy: -724.048937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.048937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.048937 (E_RNA) where: Base-Base interactions energy: -502.832 where: short stacking energy: -201.120 Base-Backbone interact. energy: -0.938 local terms energy: -220.278398 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -51.078 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -52.875 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: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -610.499241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.499241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.499241 (E_RNA) where: Base-Base interactions energy: -387.661 where: short stacking energy: -177.182 Base-Backbone interact. energy: -2.331 local terms energy: -220.507453 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -46.844 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -604.176867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.176867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.176867 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -163.792 Base-Backbone interact. energy: -1.087 local terms energy: -196.925194 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -37.795 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -38.218 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: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -533.591496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.591496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.591496 (E_RNA) where: Base-Base interactions energy: -354.014 where: short stacking energy: -155.808 Base-Backbone interact. energy: -0.768 local terms energy: -178.809625 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -36.227 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -504.178638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.178638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178638 (E_RNA) where: Base-Base interactions energy: -329.233 where: short stacking energy: -150.724 Base-Backbone interact. energy: 0.210 local terms energy: -175.155887 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -29.833 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: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -374.847812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.847812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.847812 (E_RNA) where: Base-Base interactions energy: -219.533 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.961 local terms energy: -154.353870 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -11.306 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -193.291298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.291298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.291298 (E_RNA) where: Base-Base interactions energy: -78.383 where: short stacking energy: -52.797 Base-Backbone interact. energy: -2.394 local terms energy: -112.514771 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: 7.137 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: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -814.303104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.303104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.303104 (E_RNA) where: Base-Base interactions energy: -559.478 where: short stacking energy: -233.236 Base-Backbone interact. energy: -2.217 local terms energy: -252.607828 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -67.677 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: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -785.180625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.180625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.180625 (E_RNA) where: Base-Base interactions energy: -530.041 where: short stacking energy: -219.271 Base-Backbone interact. energy: -1.652 local terms energy: -253.487263 where: bonds (distance) C4'-P energy: -46.120 bonds (distance) P-C4' energy: -43.455 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -42.861 tors. eta vs tors. theta energy: -69.171 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -746.770039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.770039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.770039 (E_RNA) where: Base-Base interactions energy: -505.895 where: short stacking energy: -195.669 Base-Backbone interact. energy: -1.342 local terms energy: -239.532789 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -29.163 tors. eta vs tors. theta energy: -62.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -727.270254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.270254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.270254 (E_RNA) where: Base-Base interactions energy: -518.642 where: short stacking energy: -201.065 Base-Backbone interact. energy: -1.025 local terms energy: -207.603207 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -56.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -597.850154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.850154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.850154 (E_RNA) where: Base-Base interactions energy: -399.797 where: short stacking energy: -180.085 Base-Backbone interact. energy: 3.682 local terms energy: -201.735644 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -45.816 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -47.231 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: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -566.925123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.925123 (E_RNA) where: Base-Base interactions energy: -377.678 where: short stacking energy: -155.966 Base-Backbone interact. energy: -1.127 local terms energy: -188.119870 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -37.303 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -558.835590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.835590 (E_RNA) where: Base-Base interactions energy: -365.991 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.435 local terms energy: -192.409030 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -44.072 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: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -527.098725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.098725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098725 (E_RNA) where: Base-Base interactions energy: -333.719 where: short stacking energy: -156.368 Base-Backbone interact. energy: 1.178 local terms energy: -194.557670 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -389.429062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.429062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.429062 (E_RNA) where: Base-Base interactions energy: -233.287 where: short stacking energy: -119.821 Base-Backbone interact. energy: 0.669 local terms energy: -156.811212 where: bonds (distance) C4'-P energy: -39.485 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -17.724 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -212.331011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.331011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.331011 (E_RNA) where: Base-Base interactions energy: -70.539 where: short stacking energy: -58.754 Base-Backbone interact. energy: -0.257 local terms energy: -141.535305 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -819.092660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.092660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.092660 (E_RNA) where: Base-Base interactions energy: -573.254 where: short stacking energy: -237.261 Base-Backbone interact. energy: -0.025 local terms energy: -245.814183 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -71.547 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: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -791.234834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.234834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.234834 (E_RNA) where: Base-Base interactions energy: -541.631 where: short stacking energy: -209.340 Base-Backbone interact. energy: 0.182 local terms energy: -249.785703 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -69.344 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -782.543226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.543226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.543226 (E_RNA) where: Base-Base interactions energy: -538.195 where: short stacking energy: -232.955 Base-Backbone interact. energy: -0.655 local terms energy: -243.693511 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -72.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -717.421614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.421614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.421614 (E_RNA) where: Base-Base interactions energy: -483.337 where: short stacking energy: -208.109 Base-Backbone interact. energy: 0.790 local terms energy: -234.875371 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -51.726 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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -608.899658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.899658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.899658 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -166.489 Base-Backbone interact. energy: -3.092 local terms energy: -197.902561 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -37.980 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -570.597913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597913 (E_RNA) where: Base-Base interactions energy: -370.922 where: short stacking energy: -156.792 Base-Backbone interact. energy: -1.307 local terms energy: -198.369012 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -575.723763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.723763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.723763 (E_RNA) where: Base-Base interactions energy: -387.773 where: short stacking energy: -172.274 Base-Backbone interact. energy: 2.043 local terms energy: -189.993797 where: bonds (distance) C4'-P energy: -45.205 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -515.083542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.083542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.083542 (E_RNA) where: Base-Base interactions energy: -333.554 where: short stacking energy: -161.781 Base-Backbone interact. energy: 0.937 local terms energy: -182.466085 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -43.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -429.328044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.328044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.328044 (E_RNA) where: Base-Base interactions energy: -251.329 where: short stacking energy: -137.674 Base-Backbone interact. energy: 1.241 local terms energy: -179.239739 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -39.107 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -222.592181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.592181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.592181 (E_RNA) where: Base-Base interactions energy: -87.111 where: short stacking energy: -69.742 Base-Backbone interact. energy: 0.452 local terms energy: -135.932905 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -33.647 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -3.853 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -800.599228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.599228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.599228 (E_RNA) where: Base-Base interactions energy: -550.526 where: short stacking energy: -220.053 Base-Backbone interact. energy: -0.848 local terms energy: -249.225592 where: bonds (distance) C4'-P energy: -52.004 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -29.800 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: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -798.442293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.442293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.442293 (E_RNA) where: Base-Base interactions energy: -537.561 where: short stacking energy: -234.216 Base-Backbone interact. energy: -0.513 local terms energy: -260.368007 where: bonds (distance) C4'-P energy: -51.972 bonds (distance) P-C4' energy: -49.273 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -35.247 tors. eta vs tors. theta energy: -72.484 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -761.784396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.784396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.784396 (E_RNA) where: Base-Base interactions energy: -530.408 where: short stacking energy: -218.306 Base-Backbone interact. energy: -1.141 local terms energy: -230.235278 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -58.341 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -751.138599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.138599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.138599 (E_RNA) where: Base-Base interactions energy: -521.580 where: short stacking energy: -205.367 Base-Backbone interact. energy: -1.596 local terms energy: -227.962210 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -56.757 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -620.766617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.766617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.766617 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -162.366 Base-Backbone interact. energy: -2.264 local terms energy: -194.888928 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -46.265 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -39.248 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -577.833923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.833923 (E_RNA) where: Base-Base interactions energy: -377.992 where: short stacking energy: -170.990 Base-Backbone interact. energy: -1.815 local terms energy: -198.027245 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -34.730 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: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -514.770233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.770233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.770233 (E_RNA) where: Base-Base interactions energy: -334.575 where: short stacking energy: -158.141 Base-Backbone interact. energy: 1.654 local terms energy: -181.848769 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -37.571 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -35.936 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: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -564.574934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.574934 (E_RNA) where: Base-Base interactions energy: -387.629 where: short stacking energy: -153.588 Base-Backbone interact. energy: 0.786 local terms energy: -177.732449 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -371.400647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.400647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.400647 (E_RNA) where: Base-Base interactions energy: -209.479 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.531 local terms energy: -161.390986 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -205.327779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.327779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.327779 (E_RNA) where: Base-Base interactions energy: -84.612 where: short stacking energy: -69.572 Base-Backbone interact. energy: 0.044 local terms energy: -120.759935 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -3.370 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: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -797.011787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.011787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.011787 (E_RNA) where: Base-Base interactions energy: -559.024 where: short stacking energy: -221.560 Base-Backbone interact. energy: -0.959 local terms energy: -237.028600 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -65.750 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -783.111165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.111165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.111165 (E_RNA) where: Base-Base interactions energy: -547.131 where: short stacking energy: -228.898 Base-Backbone interact. energy: 0.678 local terms energy: -236.657651 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -30.479 tors. eta vs tors. theta energy: -67.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -779.803718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.803718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.803718 (E_RNA) where: Base-Base interactions energy: -543.740 where: short stacking energy: -219.478 Base-Backbone interact. energy: -1.116 local terms energy: -234.948024 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -34.978 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: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -726.613258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.613258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.613258 (E_RNA) where: Base-Base interactions energy: -521.412 where: short stacking energy: -205.030 Base-Backbone interact. energy: -0.557 local terms energy: -204.644416 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -59.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -615.186854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.186854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.186854 (E_RNA) where: Base-Base interactions energy: -412.260 where: short stacking energy: -169.130 Base-Backbone interact. energy: -1.460 local terms energy: -201.467146 where: bonds (distance) C4'-P energy: -35.478 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -43.804 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: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -552.756088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.756088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.756088 (E_RNA) where: Base-Base interactions energy: -369.497 where: short stacking energy: -170.675 Base-Backbone interact. energy: 1.026 local terms energy: -184.285559 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -36.673 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -38.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -575.309895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.309895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.309895 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -161.564 Base-Backbone interact. energy: -1.151 local terms energy: -188.640511 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -564.781913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.781913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.781913 (E_RNA) where: Base-Base interactions energy: -384.820 where: short stacking energy: -163.287 Base-Backbone interact. energy: -2.101 local terms energy: -177.860820 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -405.401650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.401650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.401650 (E_RNA) where: Base-Base interactions energy: -244.886 where: short stacking energy: -130.585 Base-Backbone interact. energy: 1.004 local terms energy: -161.519351 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -35.686 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -28.189 tors. eta vs tors. theta energy: -17.783 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: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -241.891045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.891045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.891045 (E_RNA) where: Base-Base interactions energy: -119.594 where: short stacking energy: -67.576 Base-Backbone interact. energy: 2.834 local terms energy: -125.131296 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -37.464 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -5.828 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: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -807.367973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.367973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.367973 (E_RNA) where: Base-Base interactions energy: -548.730 where: short stacking energy: -224.597 Base-Backbone interact. energy: -0.403 local terms energy: -258.234881 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -73.314 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: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -788.339846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.339846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.339846 (E_RNA) where: Base-Base interactions energy: -560.395 where: short stacking energy: -213.494 Base-Backbone interact. energy: -0.478 local terms energy: -227.467169 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -35.291 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -775.680510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.680510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.680510 (E_RNA) where: Base-Base interactions energy: -527.244 where: short stacking energy: -205.618 Base-Backbone interact. energy: -2.479 local terms energy: -245.956807 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -52.768 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -70.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -734.799350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.799350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.799350 (E_RNA) where: Base-Base interactions energy: -513.773 where: short stacking energy: -202.349 Base-Backbone interact. energy: -1.734 local terms energy: -219.291776 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -30.347 tors. eta vs tors. theta energy: -57.415 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: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -601.307025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.307025 (E_RNA) where: Base-Base interactions energy: -421.399 where: short stacking energy: -173.104 Base-Backbone interact. energy: -1.721 local terms energy: -178.187421 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -536.062738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.062738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.062738 (E_RNA) where: Base-Base interactions energy: -353.440 where: short stacking energy: -159.734 Base-Backbone interact. energy: -1.781 local terms energy: -180.841557 where: bonds (distance) C4'-P energy: -34.276 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -46.901 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -38.884 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -577.235889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.235889 (E_RNA) where: Base-Base interactions energy: -387.124 where: short stacking energy: -177.959 Base-Backbone interact. energy: -1.290 local terms energy: -188.821491 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -37.902 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: 294 Temperature: 1.250000 Total energy: -538.838656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.838656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.838656 (E_RNA) where: Base-Base interactions energy: -359.134 where: short stacking energy: -177.556 Base-Backbone interact. energy: -0.598 local terms energy: -179.107388 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -390.655961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.655961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.655961 (E_RNA) where: Base-Base interactions energy: -249.449 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.374 local terms energy: -140.833301 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -8.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -256.240729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.240729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.240729 (E_RNA) where: Base-Base interactions energy: -117.923 where: short stacking energy: -84.882 Base-Backbone interact. energy: -0.656 local terms energy: -137.661638 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -19.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -803.780365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.780365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.780365 (E_RNA) where: Base-Base interactions energy: -543.042 where: short stacking energy: -225.016 Base-Backbone interact. energy: -1.678 local terms energy: -259.060795 where: bonds (distance) C4'-P energy: -50.772 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -50.315 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -71.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -797.813213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.813213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.813213 (E_RNA) where: Base-Base interactions energy: -556.112 where: short stacking energy: -219.427 Base-Backbone interact. energy: -0.414 local terms energy: -241.286818 where: bonds (distance) C4'-P energy: -49.322 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -29.584 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: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -760.777865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.777865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.777865 (E_RNA) where: Base-Base interactions energy: -522.726 where: short stacking energy: -217.626 Base-Backbone interact. energy: -0.491 local terms energy: -237.560254 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -52.401 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -74.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -755.583019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.583019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.583019 (E_RNA) where: Base-Base interactions energy: -531.558 where: short stacking energy: -206.701 Base-Backbone interact. energy: -1.426 local terms energy: -222.598782 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -30.994 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -638.263381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.263381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.263381 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -174.588 Base-Backbone interact. energy: -0.669 local terms energy: -197.791820 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -581.629148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.629148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.629148 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -175.612 Base-Backbone interact. energy: -0.455 local terms energy: -200.589058 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -45.707 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -46.857 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -528.994550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.994550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.994550 (E_RNA) where: Base-Base interactions energy: -344.039 where: short stacking energy: -161.971 Base-Backbone interact. energy: -1.015 local terms energy: -183.940250 where: bonds (distance) C4'-P energy: -35.954 bonds (distance) P-C4' energy: -37.285 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -38.689 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -534.241100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.241100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.241100 (E_RNA) where: Base-Base interactions energy: -360.679 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.436 local terms energy: -173.125499 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -38.058 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: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -411.661238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.661238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.661238 (E_RNA) where: Base-Base interactions energy: -227.438 where: short stacking energy: -104.788 Base-Backbone interact. energy: -0.466 local terms energy: -183.757226 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -49.701 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -224.931388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.931388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.931388 (E_RNA) where: Base-Base interactions energy: -98.456 where: short stacking energy: -70.100 Base-Backbone interact. energy: 2.794 local terms energy: -129.268857 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -44.526 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: 2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -795.398475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.398475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.398475 (E_RNA) where: Base-Base interactions energy: -549.489 where: short stacking energy: -222.878 Base-Backbone interact. energy: -0.974 local terms energy: -244.935743 where: bonds (distance) C4'-P energy: -42.265 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -60.960 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: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -795.155418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.155418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.155418 (E_RNA) where: Base-Base interactions energy: -542.879 where: short stacking energy: -230.870 Base-Backbone interact. energy: -1.093 local terms energy: -251.182985 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -53.798 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -67.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -754.823066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.823066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.823066 (E_RNA) where: Base-Base interactions energy: -507.770 where: short stacking energy: -210.127 Base-Backbone interact. energy: 0.366 local terms energy: -247.419522 where: bonds (distance) C4'-P energy: -48.959 bonds (distance) P-C4' energy: -53.267 flat angles C4'-P-C4' energy: -49.537 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -65.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -683.119357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.119357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.119357 (E_RNA) where: Base-Base interactions energy: -454.505 where: short stacking energy: -202.757 Base-Backbone interact. energy: -0.553 local terms energy: -228.061046 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -55.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -670.360916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.360916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.360916 (E_RNA) where: Base-Base interactions energy: -462.101 where: short stacking energy: -203.467 Base-Backbone interact. energy: 3.322 local terms energy: -211.582278 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -49.801 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -47.240 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: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -589.148747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.148747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.148747 (E_RNA) where: Base-Base interactions energy: -398.484 where: short stacking energy: -179.539 Base-Backbone interact. energy: 2.560 local terms energy: -193.225505 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -531.803900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.803900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.803900 (E_RNA) where: Base-Base interactions energy: -343.946 where: short stacking energy: -155.903 Base-Backbone interact. energy: 0.936 local terms energy: -188.793736 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -38.256 flat angles C4'-P-C4' energy: -46.750 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -38.256 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: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -497.207195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.207195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.207195 (E_RNA) where: Base-Base interactions energy: -321.584 where: short stacking energy: -138.033 Base-Backbone interact. energy: -1.002 local terms energy: -174.621070 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -26.692 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: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -402.015451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.015451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.015451 (E_RNA) where: Base-Base interactions energy: -254.150 where: short stacking energy: -133.452 Base-Backbone interact. energy: 1.727 local terms energy: -149.592289 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -19.843 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: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -231.432911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.432911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.432911 (E_RNA) where: Base-Base interactions energy: -99.169 where: short stacking energy: -66.792 Base-Backbone interact. energy: -0.524 local terms energy: -131.739692 where: bonds (distance) C4'-P energy: -33.971 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -800.973096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.973096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.973096 (E_RNA) where: Base-Base interactions energy: -565.438 where: short stacking energy: -216.924 Base-Backbone interact. energy: -0.705 local terms energy: -234.829773 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -49.777 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -808.440838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.440838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.440838 (E_RNA) where: Base-Base interactions energy: -547.650 where: short stacking energy: -235.222 Base-Backbone interact. energy: 0.271 local terms energy: -261.060915 where: bonds (distance) C4'-P energy: -53.185 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -52.969 flat angles P-C4'-P energy: -36.559 tors. eta vs tors. theta energy: -71.708 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: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -759.984484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.984484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.984484 (E_RNA) where: Base-Base interactions energy: -517.013 where: short stacking energy: -226.813 Base-Backbone interact. energy: -0.784 local terms energy: -242.187228 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -46.520 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -69.012 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: 1 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -659.042493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.042493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.042493 (E_RNA) where: Base-Base interactions energy: -440.129 where: short stacking energy: -184.960 Base-Backbone interact. energy: -0.894 local terms energy: -218.019895 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -39.832 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -58.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -664.490041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.490041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.490041 (E_RNA) where: Base-Base interactions energy: -470.798 where: short stacking energy: -191.899 Base-Backbone interact. energy: -1.443 local terms energy: -192.249415 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -47.311 flat angles P-C4'-P energy: -27.043 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: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -580.257396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.257396 (E_RNA) where: Base-Base interactions energy: -377.155 where: short stacking energy: -191.567 Base-Backbone interact. energy: 1.625 local terms energy: -204.727316 where: bonds (distance) C4'-P energy: -34.749 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -51.548 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: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -573.793220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.793220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793220 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -164.827 Base-Backbone interact. energy: 0.003 local terms energy: -180.841146 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -41.893 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: 297 Temperature: 1.250000 Total energy: -533.574332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.574332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.574332 (E_RNA) where: Base-Base interactions energy: -351.730 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.701 local terms energy: -181.143369 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -34.606 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -35.303 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: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -422.002958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.002958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.002958 (E_RNA) where: Base-Base interactions energy: -260.770 where: short stacking energy: -118.222 Base-Backbone interact. energy: 1.907 local terms energy: -163.139386 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -39.766 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -231.712129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.712129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.712129 (E_RNA) where: Base-Base interactions energy: -105.121 where: short stacking energy: -63.701 Base-Backbone interact. energy: 2.288 local terms energy: -128.879908 where: bonds (distance) C4'-P energy: -39.597 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -0.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -823.131680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.131680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.131680 (E_RNA) where: Base-Base interactions energy: -578.675 where: short stacking energy: -241.039 Base-Backbone interact. energy: 0.132 local terms energy: -244.589516 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -34.557 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: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -793.931640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.931640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.931640 (E_RNA) where: Base-Base interactions energy: -566.666 where: short stacking energy: -233.216 Base-Backbone interact. energy: -1.425 local terms energy: -225.839902 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -770.490627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.490627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.490627 (E_RNA) where: Base-Base interactions energy: -525.123 where: short stacking energy: -216.498 Base-Backbone interact. energy: 0.149 local terms energy: -245.516636 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -49.797 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -66.111 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: 4, replica: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -666.253667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.253667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.253667 (E_RNA) where: Base-Base interactions energy: -459.554 where: short stacking energy: -204.088 Base-Backbone interact. energy: -0.034 local terms energy: -206.665781 where: bonds (distance) C4'-P energy: -38.014 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -54.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -665.305522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.305522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.305522 (E_RNA) where: Base-Base interactions energy: -461.551 where: short stacking energy: -194.249 Base-Backbone interact. energy: -1.615 local terms energy: -202.140099 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -49.758 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: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -582.748119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.748119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.748119 (E_RNA) where: Base-Base interactions energy: -366.823 where: short stacking energy: -175.118 Base-Backbone interact. energy: -0.668 local terms energy: -215.257963 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -29.039 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -558.948720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.948720 (E_RNA) where: Base-Base interactions energy: -372.583 where: short stacking energy: -162.962 Base-Backbone interact. energy: -0.095 local terms energy: -186.271015 where: bonds (distance) C4'-P energy: -30.340 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -37.709 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -520.085380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.085380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.085380 (E_RNA) where: Base-Base interactions energy: -358.252 where: short stacking energy: -160.551 Base-Backbone interact. energy: -1.664 local terms energy: -160.169621 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -33.096 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: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -402.087904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.087904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.087904 (E_RNA) where: Base-Base interactions energy: -237.460 where: short stacking energy: -118.365 Base-Backbone interact. energy: -1.719 local terms energy: -162.908796 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -47.406 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -217.262891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.262891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.262891 (E_RNA) where: Base-Base interactions energy: -81.271 where: short stacking energy: -60.192 Base-Backbone interact. energy: -1.527 local terms energy: -134.464724 where: bonds (distance) C4'-P energy: -35.176 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -3.933 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: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -812.583275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.583275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.583275 (E_RNA) where: Base-Base interactions energy: -565.711 where: short stacking energy: -224.830 Base-Backbone interact. energy: -0.472 local terms energy: -246.399938 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -71.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -774.612257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.612257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.612257 (E_RNA) where: Base-Base interactions energy: -531.287 where: short stacking energy: -221.645 Base-Backbone interact. energy: -1.728 local terms energy: -241.597114 where: bonds (distance) C4'-P energy: -48.746 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -33.082 tors. eta vs tors. theta energy: -64.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -772.797409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.797409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.797409 (E_RNA) where: Base-Base interactions energy: -538.075 where: short stacking energy: -199.787 Base-Backbone interact. energy: -0.859 local terms energy: -233.863735 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -62.437 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -660.985363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.985363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.985363 (E_RNA) where: Base-Base interactions energy: -460.291 where: short stacking energy: -185.212 Base-Backbone interact. energy: -0.990 local terms energy: -199.704524 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -683.381954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.381954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.381954 (E_RNA) where: Base-Base interactions energy: -469.390 where: short stacking energy: -194.245 Base-Backbone interact. energy: -2.432 local terms energy: -211.559818 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -49.402 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -577.440104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.440104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440104 (E_RNA) where: Base-Base interactions energy: -365.969 where: short stacking energy: -182.096 Base-Backbone interact. energy: -0.300 local terms energy: -211.171062 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -45.988 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -52.741 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -546.527441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.527441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.527441 (E_RNA) where: Base-Base interactions energy: -356.259 where: short stacking energy: -163.793 Base-Backbone interact. energy: 0.284 local terms energy: -190.552782 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -42.216 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -531.538493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.538493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.538493 (E_RNA) where: Base-Base interactions energy: -367.018 where: short stacking energy: -151.035 Base-Backbone interact. energy: 0.443 local terms energy: -164.963286 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -31.269 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -391.593376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.593376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.593376 (E_RNA) where: Base-Base interactions energy: -255.518 where: short stacking energy: -113.004 Base-Backbone interact. energy: -0.726 local terms energy: -135.349936 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -37.966 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -223.518257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.518257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.518257 (E_RNA) where: Base-Base interactions energy: -115.860 where: short stacking energy: -75.917 Base-Backbone interact. energy: -1.103 local terms energy: -106.554933 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -1.726 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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -821.646935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.646935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.646935 (E_RNA) where: Base-Base interactions energy: -570.933 where: short stacking energy: -229.689 Base-Backbone interact. energy: -0.390 local terms energy: -250.324384 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -51.567 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -72.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -776.540347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.540347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.540347 (E_RNA) where: Base-Base interactions energy: -539.799 where: short stacking energy: -220.645 Base-Backbone interact. energy: -0.751 local terms energy: -235.990633 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -44.711 flat angles C4'-P-C4' energy: -54.771 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -66.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -784.821354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.821354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.821354 (E_RNA) where: Base-Base interactions energy: -548.929 where: short stacking energy: -211.590 Base-Backbone interact. energy: -0.405 local terms energy: -235.487672 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -36.115 tors. eta vs tors. theta energy: -61.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -638.008117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.008117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.008117 (E_RNA) where: Base-Base interactions energy: -427.153 where: short stacking energy: -188.258 Base-Backbone interact. energy: -0.941 local terms energy: -209.914175 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -658.540522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.540522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.540522 (E_RNA) where: Base-Base interactions energy: -462.216 where: short stacking energy: -182.872 Base-Backbone interact. energy: -0.968 local terms energy: -195.356286 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -49.601 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -43.596 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: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -581.446056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.446056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.446056 (E_RNA) where: Base-Base interactions energy: -395.331 where: short stacking energy: -171.023 Base-Backbone interact. energy: -0.031 local terms energy: -186.084005 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -44.663 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -43.322 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: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -529.335400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.335400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.335400 (E_RNA) where: Base-Base interactions energy: -343.446 where: short stacking energy: -142.431 Base-Backbone interact. energy: 0.187 local terms energy: -186.076042 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -35.166 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -540.285544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.285544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.285544 (E_RNA) where: Base-Base interactions energy: -352.192 where: short stacking energy: -144.934 Base-Backbone interact. energy: -1.361 local terms energy: -186.732721 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -370.173661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.173661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.173661 (E_RNA) where: Base-Base interactions energy: -198.342 where: short stacking energy: -96.528 Base-Backbone interact. energy: -0.528 local terms energy: -171.303465 where: bonds (distance) C4'-P energy: -39.710 bonds (distance) P-C4' energy: -51.216 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -16.293 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: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -201.827420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.827420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.827420 (E_RNA) where: Base-Base interactions energy: -65.632 where: short stacking energy: -51.990 Base-Backbone interact. energy: -0.145 local terms energy: -136.050345 where: bonds (distance) C4'-P energy: -36.833 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -0.285 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: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -817.949532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.949532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.949532 (E_RNA) where: Base-Base interactions energy: -575.962 where: short stacking energy: -232.983 Base-Backbone interact. energy: -1.170 local terms energy: -240.817896 where: bonds (distance) C4'-P energy: -49.162 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -771.631754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.631754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.631754 (E_RNA) where: Base-Base interactions energy: -544.026 where: short stacking energy: -223.081 Base-Backbone interact. energy: -1.338 local terms energy: -226.267888 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -60.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -774.118744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.118744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.118744 (E_RNA) where: Base-Base interactions energy: -536.210 where: short stacking energy: -203.186 Base-Backbone interact. energy: -3.105 local terms energy: -234.804009 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -51.945 flat angles P-C4'-P energy: -37.935 tors. eta vs tors. theta energy: -63.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -690.036215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.036215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.036215 (E_RNA) where: Base-Base interactions energy: -470.449 where: short stacking energy: -184.147 Base-Backbone interact. energy: -2.311 local terms energy: -217.276249 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -52.560 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: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -666.708481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.708481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.708481 (E_RNA) where: Base-Base interactions energy: -453.044 where: short stacking energy: -189.717 Base-Backbone interact. energy: -1.312 local terms energy: -212.352439 where: bonds (distance) C4'-P energy: -45.167 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -586.395041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395041 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -172.979 Base-Backbone interact. energy: -0.789 local terms energy: -210.567806 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -42.191 flat angles C4'-P-C4' energy: -50.122 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -547.200800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.200800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.200800 (E_RNA) where: Base-Base interactions energy: -354.477 where: short stacking energy: -173.136 Base-Backbone interact. energy: 2.982 local terms energy: -195.705989 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -43.020 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: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -543.995172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.995172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.995172 (E_RNA) where: Base-Base interactions energy: -359.834 where: short stacking energy: -146.523 Base-Backbone interact. energy: -0.711 local terms energy: -183.451012 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -336.371573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.371573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.371573 (E_RNA) where: Base-Base interactions energy: -191.511 where: short stacking energy: -107.166 Base-Backbone interact. energy: -0.274 local terms energy: -144.586212 where: bonds (distance) C4'-P energy: -39.113 bonds (distance) P-C4' energy: -35.963 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -205.611183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.611183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.611183 (E_RNA) where: Base-Base interactions energy: -81.993 where: short stacking energy: -72.623 Base-Backbone interact. energy: 1.042 local terms energy: -124.659923 where: bonds (distance) C4'-P energy: -41.007 bonds (distance) P-C4' energy: -39.396 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: 2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -816.313525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.313525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.313525 (E_RNA) where: Base-Base interactions energy: -560.898 where: short stacking energy: -224.537 Base-Backbone interact. energy: -0.660 local terms energy: -254.755042 where: bonds (distance) C4'-P energy: -47.754 bonds (distance) P-C4' energy: -49.149 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -69.172 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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -791.124559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.124559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.124559 (E_RNA) where: Base-Base interactions energy: -547.017 where: short stacking energy: -219.326 Base-Backbone interact. energy: -0.038 local terms energy: -244.069584 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -67.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -712.117938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.117938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.117938 (E_RNA) where: Base-Base interactions energy: -495.793 where: short stacking energy: -198.460 Base-Backbone interact. energy: -2.950 local terms energy: -213.374841 where: bonds (distance) C4'-P energy: -39.748 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -55.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -747.120305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.120305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.120305 (E_RNA) where: Base-Base interactions energy: -528.076 where: short stacking energy: -208.337 Base-Backbone interact. energy: 1.670 local terms energy: -220.714582 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -55.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -605.411375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.411375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.411375 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -171.204 Base-Backbone interact. energy: 0.639 local terms energy: -206.407068 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -48.767 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -48.160 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: 302 Temperature: 1.150000 Total energy: -570.396680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.396680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.396680 (E_RNA) where: Base-Base interactions energy: -391.997 where: short stacking energy: -175.783 Base-Backbone interact. energy: -0.966 local terms energy: -177.434240 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -39.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -521.151947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.151947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.151947 (E_RNA) where: Base-Base interactions energy: -335.920 where: short stacking energy: -163.981 Base-Backbone interact. energy: -0.397 local terms energy: -184.834899 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -554.114589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.114589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.114589 (E_RNA) where: Base-Base interactions energy: -363.266 where: short stacking energy: -165.569 Base-Backbone interact. energy: -0.733 local terms energy: -190.115942 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -347.857025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.857025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.857025 (E_RNA) where: Base-Base interactions energy: -204.044 where: short stacking energy: -93.418 Base-Backbone interact. energy: -1.524 local terms energy: -142.289101 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -36.658 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -214.726704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.726704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.726704 (E_RNA) where: Base-Base interactions energy: -96.988 where: short stacking energy: -61.402 Base-Backbone interact. energy: 2.323 local terms energy: -120.062060 where: bonds (distance) C4'-P energy: -37.500 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: 7.840 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: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -808.813060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.813060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.813060 (E_RNA) where: Base-Base interactions energy: -552.382 where: short stacking energy: -230.702 Base-Backbone interact. energy: -2.292 local terms energy: -254.139551 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -47.339 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -35.758 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -810.623672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.623672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.623672 (E_RNA) where: Base-Base interactions energy: -571.769 where: short stacking energy: -224.828 Base-Backbone interact. energy: -2.336 local terms energy: -236.518715 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -45.816 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -65.356 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: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -714.451293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.451293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.451293 (E_RNA) where: Base-Base interactions energy: -497.173 where: short stacking energy: -190.625 Base-Backbone interact. energy: -2.445 local terms energy: -214.833484 where: bonds (distance) C4'-P energy: -40.443 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -738.731257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.731257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.731257 (E_RNA) where: Base-Base interactions energy: -522.692 where: short stacking energy: -224.825 Base-Backbone interact. energy: -0.487 local terms energy: -215.551997 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -61.169 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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -595.887648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.887648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887648 (E_RNA) where: Base-Base interactions energy: -393.848 where: short stacking energy: -175.470 Base-Backbone interact. energy: -0.618 local terms energy: -201.422254 where: bonds (distance) C4'-P energy: -43.289 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -41.257 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -584.516392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.516392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.516392 (E_RNA) where: Base-Base interactions energy: -386.149 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.785 local terms energy: -197.582002 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -46.358 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -539.259179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.259179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.259179 (E_RNA) where: Base-Base interactions energy: -346.034 where: short stacking energy: -161.709 Base-Backbone interact. energy: 0.520 local terms energy: -193.744961 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -35.855 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: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -529.845824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.845824 (E_RNA) where: Base-Base interactions energy: -350.540 where: short stacking energy: -143.954 Base-Backbone interact. energy: -0.598 local terms energy: -178.707801 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -32.682 tors. eta vs tors. theta energy: -32.191 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: 3 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -325.129524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.129524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.129524 (E_RNA) where: Base-Base interactions energy: -174.034 where: short stacking energy: -96.279 Base-Backbone interact. energy: -1.411 local terms energy: -149.684537 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -10.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -208.123432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.123432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.123432 (E_RNA) where: Base-Base interactions energy: -75.606 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.860 local terms energy: -131.656628 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -45.738 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: 4.466 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: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -815.475244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.475244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.475244 (E_RNA) where: Base-Base interactions energy: -577.409 where: short stacking energy: -228.098 Base-Backbone interact. energy: 0.210 local terms energy: -238.276833 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -66.243 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -755.710109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.710109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.710109 (E_RNA) where: Base-Base interactions energy: -520.006 where: short stacking energy: -235.068 Base-Backbone interact. energy: -2.366 local terms energy: -233.338948 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -56.249 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -735.167829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.167829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.167829 (E_RNA) where: Base-Base interactions energy: -502.038 where: short stacking energy: -198.635 Base-Backbone interact. energy: 0.487 local terms energy: -233.616861 where: bonds (distance) C4'-P energy: -49.010 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -60.847 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -685.770765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.770765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.770765 (E_RNA) where: Base-Base interactions energy: -473.801 where: short stacking energy: -189.972 Base-Backbone interact. energy: -1.059 local terms energy: -210.910536 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -603.977870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.977870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.977870 (E_RNA) where: Base-Base interactions energy: -412.275 where: short stacking energy: -175.833 Base-Backbone interact. energy: -0.748 local terms energy: -190.954252 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -48.636 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -44.726 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -569.919210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.919210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919210 (E_RNA) where: Base-Base interactions energy: -362.535 where: short stacking energy: -180.157 Base-Backbone interact. energy: -1.063 local terms energy: -206.321334 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -46.839 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -515.574098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.574098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.574098 (E_RNA) where: Base-Base interactions energy: -339.720 where: short stacking energy: -137.906 Base-Backbone interact. energy: -1.980 local terms energy: -173.873652 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -42.436 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -500.523380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.523380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.523380 (E_RNA) where: Base-Base interactions energy: -328.896 where: short stacking energy: -144.547 Base-Backbone interact. energy: 1.409 local terms energy: -173.036236 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -298.119540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.119540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.119540 (E_RNA) where: Base-Base interactions energy: -181.057 where: short stacking energy: -99.724 Base-Backbone interact. energy: 1.104 local terms energy: -118.167015 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -4.720 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: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -215.412634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.412634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.412634 (E_RNA) where: Base-Base interactions energy: -79.080 where: short stacking energy: -66.213 Base-Backbone interact. energy: -0.204 local terms energy: -136.128729 where: bonds (distance) C4'-P energy: -44.604 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: 3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -816.027805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.027805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.027805 (E_RNA) where: Base-Base interactions energy: -574.794 where: short stacking energy: -227.789 Base-Backbone interact. energy: -1.001 local terms energy: -240.232685 where: bonds (distance) C4'-P energy: -40.802 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -67.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -769.908433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.908433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.908433 (E_RNA) where: Base-Base interactions energy: -523.956 where: short stacking energy: -227.606 Base-Backbone interact. energy: -1.958 local terms energy: -243.993779 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -68.042 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -759.524864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.524864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.524864 (E_RNA) where: Base-Base interactions energy: -518.306 where: short stacking energy: -215.016 Base-Backbone interact. energy: -0.024 local terms energy: -241.194990 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -45.108 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -701.916632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.916632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.916632 (E_RNA) where: Base-Base interactions energy: -483.560 where: short stacking energy: -188.342 Base-Backbone interact. energy: -2.942 local terms energy: -215.414692 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -45.079 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: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -625.338372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.338372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.338372 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -190.800 Base-Backbone interact. energy: 0.175 local terms energy: -214.765619 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -614.765874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.765874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.765874 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -170.256 Base-Backbone interact. energy: -0.423 local terms energy: -214.388268 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -48.796 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.432 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -527.830770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.830770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.830770 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -158.060 Base-Backbone interact. energy: 1.448 local terms energy: -167.985141 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -521.900306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.900306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.900306 (E_RNA) where: Base-Base interactions energy: -342.754 where: short stacking energy: -144.749 Base-Backbone interact. energy: 0.028 local terms energy: -179.174701 where: bonds (distance) C4'-P energy: -35.878 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -291.113771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.113771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.113771 (E_RNA) where: Base-Base interactions energy: -141.219 where: short stacking energy: -77.079 Base-Backbone interact. energy: -0.711 local terms energy: -149.183785 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -212.470714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.470714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.470714 (E_RNA) where: Base-Base interactions energy: -97.989 where: short stacking energy: -62.275 Base-Backbone interact. energy: 0.260 local terms energy: -114.741547 where: bonds (distance) C4'-P energy: -38.339 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: 4.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -806.480843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.480843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.480843 (E_RNA) where: Base-Base interactions energy: -556.321 where: short stacking energy: -215.867 Base-Backbone interact. energy: 1.159 local terms energy: -251.318370 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -63.371 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: 2, replica: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -779.781659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.781659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.781659 (E_RNA) where: Base-Base interactions energy: -548.092 where: short stacking energy: -222.393 Base-Backbone interact. energy: -0.952 local terms energy: -230.738117 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -49.068 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -744.197064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.197064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.197064 (E_RNA) where: Base-Base interactions energy: -518.666 where: short stacking energy: -223.955 Base-Backbone interact. energy: -2.071 local terms energy: -223.460037 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -38.142 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -70.618 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: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -697.984931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.984931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.984931 (E_RNA) where: Base-Base interactions energy: -475.700 where: short stacking energy: -207.870 Base-Backbone interact. energy: -2.403 local terms energy: -219.881493 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -52.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -606.970553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.970553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.970553 (E_RNA) where: Base-Base interactions energy: -402.308 where: short stacking energy: -175.722 Base-Backbone interact. energy: -0.018 local terms energy: -204.644409 where: bonds (distance) C4'-P energy: -43.453 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -553.515719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.515719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.515719 (E_RNA) where: Base-Base interactions energy: -352.150 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.202 local terms energy: -201.163666 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -558.335515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.335515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.335515 (E_RNA) where: Base-Base interactions energy: -359.176 where: short stacking energy: -165.640 Base-Backbone interact. energy: -0.789 local terms energy: -198.371103 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -46.238 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -41.232 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: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -553.621015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.621015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.621015 (E_RNA) where: Base-Base interactions energy: -371.152 where: short stacking energy: -158.630 Base-Backbone interact. energy: -1.111 local terms energy: -181.358024 where: bonds (distance) C4'-P energy: -38.518 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -45.997 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -318.477655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.477655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.477655 (E_RNA) where: Base-Base interactions energy: -165.394 where: short stacking energy: -96.188 Base-Backbone interact. energy: 1.758 local terms energy: -154.841104 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -211.062309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.062309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.062309 (E_RNA) where: Base-Base interactions energy: -86.050 where: short stacking energy: -52.122 Base-Backbone interact. energy: -0.811 local terms energy: -124.201193 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: 6.460 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -791.441171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.441171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.441171 (E_RNA) where: Base-Base interactions energy: -549.435 where: short stacking energy: -208.958 Base-Backbone interact. energy: -1.742 local terms energy: -240.263818 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -46.440 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -34.776 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: 2, replica: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -788.910978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.910978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.910978 (E_RNA) where: Base-Base interactions energy: -550.077 where: short stacking energy: -234.685 Base-Backbone interact. energy: -0.518 local terms energy: -238.315613 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -756.798949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.798949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.798949 (E_RNA) where: Base-Base interactions energy: -520.729 where: short stacking energy: -207.898 Base-Backbone interact. energy: 0.218 local terms energy: -236.287935 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -51.599 flat angles P-C4'-P energy: -34.136 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: 4, replica: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -689.751690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.751690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.751690 (E_RNA) where: Base-Base interactions energy: -480.412 where: short stacking energy: -186.674 Base-Backbone interact. energy: 0.136 local terms energy: -209.475670 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -613.156926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.156926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.156926 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -177.579 Base-Backbone interact. energy: -0.361 local terms energy: -207.032437 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -41.041 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -47.334 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: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -571.293858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.293858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293858 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -168.187 Base-Backbone interact. energy: -0.789 local terms energy: -207.391168 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -533.997451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.997451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.997451 (E_RNA) where: Base-Base interactions energy: -349.388 where: short stacking energy: -152.854 Base-Backbone interact. energy: -1.408 local terms energy: -183.201185 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -567.135900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.135900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.135900 (E_RNA) where: Base-Base interactions energy: -379.477 where: short stacking energy: -152.435 Base-Backbone interact. energy: -1.324 local terms energy: -186.335065 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -34.328 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: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -315.015956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.015956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.015956 (E_RNA) where: Base-Base interactions energy: -178.242 where: short stacking energy: -94.843 Base-Backbone interact. energy: 1.659 local terms energy: -138.433466 where: bonds (distance) C4'-P energy: -36.886 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -5.561 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: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -215.817276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.817276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.817276 (E_RNA) where: Base-Base interactions energy: -81.442 where: short stacking energy: -66.522 Base-Backbone interact. energy: -1.067 local terms energy: -133.307559 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -814.343568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.343568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.343568 (E_RNA) where: Base-Base interactions energy: -554.449 where: short stacking energy: -221.548 Base-Backbone interact. energy: -1.649 local terms energy: -258.246289 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -66.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -773.165108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.165108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.165108 (E_RNA) where: Base-Base interactions energy: -547.416 where: short stacking energy: -207.057 Base-Backbone interact. energy: -0.829 local terms energy: -224.920349 where: bonds (distance) C4'-P energy: -45.611 bonds (distance) P-C4' energy: -41.138 flat angles C4'-P-C4' energy: -49.722 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -57.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -737.163505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.163505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.163505 (E_RNA) where: Base-Base interactions energy: -512.940 where: short stacking energy: -206.812 Base-Backbone interact. energy: -1.277 local terms energy: -222.946647 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -61.945 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: 308 Temperature: 1.050000 Total energy: -666.765526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.765526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.765526 (E_RNA) where: Base-Base interactions energy: -458.087 where: short stacking energy: -181.248 Base-Backbone interact. energy: -0.848 local terms energy: -207.830797 where: bonds (distance) C4'-P energy: -47.913 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -635.598578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.598578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.598578 (E_RNA) where: Base-Base interactions energy: -424.352 where: short stacking energy: -182.560 Base-Backbone interact. energy: 2.032 local terms energy: -213.278849 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -36.616 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -573.255725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.255725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.255725 (E_RNA) where: Base-Base interactions energy: -380.420 where: short stacking energy: -169.783 Base-Backbone interact. energy: -1.242 local terms energy: -191.594129 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -518.886943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.886943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.886943 (E_RNA) where: Base-Base interactions energy: -335.922 where: short stacking energy: -153.408 Base-Backbone interact. energy: 2.425 local terms energy: -185.389332 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -30.936 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: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -553.034899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.034899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.034899 (E_RNA) where: Base-Base interactions energy: -369.051 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.377 local terms energy: -183.607778 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -48.407 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -318.972383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.972383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.972383 (E_RNA) where: Base-Base interactions energy: -178.376 where: short stacking energy: -82.634 Base-Backbone interact. energy: 1.728 local terms energy: -142.324209 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -8.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -202.832448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.832448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.832448 (E_RNA) where: Base-Base interactions energy: -69.579 where: short stacking energy: -66.946 Base-Backbone interact. energy: 0.056 local terms energy: -133.309133 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -45.395 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -809.686383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.686383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.686383 (E_RNA) where: Base-Base interactions energy: -557.184 where: short stacking energy: -226.047 Base-Backbone interact. energy: -0.273 local terms energy: -252.229445 where: bonds (distance) C4'-P energy: -53.999 bonds (distance) P-C4' energy: -47.154 flat angles C4'-P-C4' energy: -49.932 flat angles P-C4'-P energy: -33.897 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -779.413715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.413715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.413715 (E_RNA) where: Base-Base interactions energy: -541.086 where: short stacking energy: -216.432 Base-Backbone interact. energy: -1.430 local terms energy: -236.897569 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -46.406 flat angles C4'-P-C4' energy: -45.646 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -64.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -732.341016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.341016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.341016 (E_RNA) where: Base-Base interactions energy: -512.273 where: short stacking energy: -204.545 Base-Backbone interact. energy: -1.887 local terms energy: -218.180704 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -29.075 tors. eta vs tors. theta energy: -58.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -666.755756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.755756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.755756 (E_RNA) where: Base-Base interactions energy: -444.791 where: short stacking energy: -202.688 Base-Backbone interact. energy: -1.568 local terms energy: -220.396399 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -47.918 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -635.862476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.862476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.862476 (E_RNA) where: Base-Base interactions energy: -451.227 where: short stacking energy: -172.800 Base-Backbone interact. energy: 0.196 local terms energy: -184.831797 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -39.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -584.201008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.201008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.201008 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -154.761 Base-Backbone interact. energy: -0.680 local terms energy: -195.650109 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -44.623 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -528.141913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.141913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.141913 (E_RNA) where: Base-Base interactions energy: -337.672 where: short stacking energy: -146.882 Base-Backbone interact. energy: -1.336 local terms energy: -189.133722 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -51.086 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -26.983 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: 8, replica: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -521.147683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.147683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.147683 (E_RNA) where: Base-Base interactions energy: -346.222 where: short stacking energy: -162.689 Base-Backbone interact. energy: -1.702 local terms energy: -173.224261 where: bonds (distance) C4'-P energy: -30.907 bonds (distance) P-C4' energy: -36.995 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -299.085567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.085567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.085567 (E_RNA) where: Base-Base interactions energy: -173.334 where: short stacking energy: -98.664 Base-Backbone interact. energy: 2.021 local terms energy: -127.772583 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -11.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -206.694270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.694270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.694270 (E_RNA) where: Base-Base interactions energy: -60.733 where: short stacking energy: -53.158 Base-Backbone interact. energy: -1.047 local terms energy: -144.914890 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -47.118 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -18.794 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: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -817.793336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.793336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.793336 (E_RNA) where: Base-Base interactions energy: -568.543 where: short stacking energy: -235.079 Base-Backbone interact. energy: -0.518 local terms energy: -248.731772 where: bonds (distance) C4'-P energy: -45.627 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -76.721 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: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -787.990268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.990268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.990268 (E_RNA) where: Base-Base interactions energy: -547.395 where: short stacking energy: -233.309 Base-Backbone interact. energy: 0.203 local terms energy: -240.797625 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -44.448 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -67.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -749.096722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.096722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.096722 (E_RNA) where: Base-Base interactions energy: -511.242 where: short stacking energy: -212.837 Base-Backbone interact. energy: -2.698 local terms energy: -235.157037 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -50.739 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -59.108 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: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -671.940249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.940249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.940249 (E_RNA) where: Base-Base interactions energy: -472.497 where: short stacking energy: -193.105 Base-Backbone interact. energy: -1.835 local terms energy: -197.608508 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -646.730931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.730931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.730931 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -184.101 Base-Backbone interact. energy: -2.466 local terms energy: -216.703190 where: bonds (distance) C4'-P energy: -43.256 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -586.046938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.046938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.046938 (E_RNA) where: Base-Base interactions energy: -401.569 where: short stacking energy: -192.895 Base-Backbone interact. energy: -0.402 local terms energy: -184.075860 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -37.281 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -532.446129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.446129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.446129 (E_RNA) where: Base-Base interactions energy: -348.998 where: short stacking energy: -173.350 Base-Backbone interact. energy: -0.816 local terms energy: -182.631703 where: bonds (distance) C4'-P energy: -35.377 bonds (distance) P-C4' energy: -39.585 flat angles C4'-P-C4' energy: -40.332 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -42.293 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: 310 Temperature: 1.250000 Total energy: -493.032555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.032555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.032555 (E_RNA) where: Base-Base interactions energy: -308.516 where: short stacking energy: -147.774 Base-Backbone interact. energy: 1.234 local terms energy: -185.750213 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -31.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -318.930152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.930152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.930152 (E_RNA) where: Base-Base interactions energy: -165.566 where: short stacking energy: -79.683 Base-Backbone interact. energy: -0.823 local terms energy: -152.540890 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -35.336 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -15.975 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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -195.917085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.917085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.917085 (E_RNA) where: Base-Base interactions energy: -75.069 where: short stacking energy: -72.805 Base-Backbone interact. energy: -0.677 local terms energy: -120.170948 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -38.562 flat angles P-C4'-P energy: -1.689 tors. eta vs tors. theta energy: -3.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -812.329252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.329252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.329252 (E_RNA) where: Base-Base interactions energy: -568.713 where: short stacking energy: -236.452 Base-Backbone interact. energy: -1.398 local terms energy: -242.218416 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -72.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -795.938468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.938468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.938468 (E_RNA) where: Base-Base interactions energy: -559.217 where: short stacking energy: -224.215 Base-Backbone interact. energy: 1.370 local terms energy: -238.091660 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -62.476 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: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -749.802375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.802375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.802375 (E_RNA) where: Base-Base interactions energy: -511.390 where: short stacking energy: -208.419 Base-Backbone interact. energy: -1.405 local terms energy: -237.007589 where: bonds (distance) C4'-P energy: -41.445 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -63.229 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -646.371606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.371606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.371606 (E_RNA) where: Base-Base interactions energy: -432.466 where: short stacking energy: -191.426 Base-Backbone interact. energy: -1.287 local terms energy: -212.618741 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -38.728 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -639.947422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.947422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.947422 (E_RNA) where: Base-Base interactions energy: -437.081 where: short stacking energy: -181.205 Base-Backbone interact. energy: 1.045 local terms energy: -203.911185 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -28.228 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -567.959275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.959275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.959275 (E_RNA) where: Base-Base interactions energy: -371.726 where: short stacking energy: -173.191 Base-Backbone interact. energy: 0.121 local terms energy: -196.354412 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -43.725 flat angles C4'-P-C4' energy: -44.470 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -564.248449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248449 (E_RNA) where: Base-Base interactions energy: -371.163 where: short stacking energy: -171.715 Base-Backbone interact. energy: 0.219 local terms energy: -193.304694 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -47.788 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -37.164 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: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -526.088812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.088812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.088812 (E_RNA) where: Base-Base interactions energy: -351.884 where: short stacking energy: -158.792 Base-Backbone interact. energy: 0.702 local terms energy: -174.906592 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -37.089 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -330.660990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.660990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.660990 (E_RNA) where: Base-Base interactions energy: -180.225 where: short stacking energy: -93.518 Base-Backbone interact. energy: 0.297 local terms energy: -150.732563 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -1.418 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: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -200.336260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.336260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.336260 (E_RNA) where: Base-Base interactions energy: -74.248 where: short stacking energy: -64.068 Base-Backbone interact. energy: -0.839 local terms energy: -125.249951 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -6.037 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: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -811.408535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.408535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.408535 (E_RNA) where: Base-Base interactions energy: -558.516 where: short stacking energy: -229.015 Base-Backbone interact. energy: -1.371 local terms energy: -251.521712 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -29.727 tors. eta vs tors. theta energy: -70.095 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: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -769.622056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.622056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.622056 (E_RNA) where: Base-Base interactions energy: -546.553 where: short stacking energy: -218.744 Base-Backbone interact. energy: 3.582 local terms energy: -226.651114 where: bonds (distance) C4'-P energy: -49.019 bonds (distance) P-C4' energy: -35.543 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -61.916 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: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -758.172094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.172094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.172094 (E_RNA) where: Base-Base interactions energy: -514.474 where: short stacking energy: -223.018 Base-Backbone interact. energy: 1.504 local terms energy: -245.202133 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -70.719 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: 312 Temperature: 1.050000 Total energy: -681.398030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.398030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.398030 (E_RNA) where: Base-Base interactions energy: -461.451 where: short stacking energy: -186.737 Base-Backbone interact. energy: -3.084 local terms energy: -216.862260 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -48.119 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -648.682641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.682641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.682641 (E_RNA) where: Base-Base interactions energy: -446.641 where: short stacking energy: -198.989 Base-Backbone interact. energy: 0.511 local terms energy: -202.552688 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -549.818389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.818389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.818389 (E_RNA) where: Base-Base interactions energy: -349.851 where: short stacking energy: -162.639 Base-Backbone interact. energy: -0.325 local terms energy: -199.641994 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -41.360 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: 312 Temperature: 1.200000 Total energy: -537.221457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.221457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.221457 (E_RNA) where: Base-Base interactions energy: -347.516 where: short stacking energy: -171.003 Base-Backbone interact. energy: -0.912 local terms energy: -188.793215 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -39.377 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: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -530.630690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.630690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.630690 (E_RNA) where: Base-Base interactions energy: -334.243 where: short stacking energy: -158.807 Base-Backbone interact. energy: 0.159 local terms energy: -196.547106 where: bonds (distance) C4'-P energy: -44.344 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -339.091992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.091992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.091992 (E_RNA) where: Base-Base interactions energy: -190.626 where: short stacking energy: -97.758 Base-Backbone interact. energy: -1.146 local terms energy: -147.319919 where: bonds (distance) C4'-P energy: -44.476 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -8.990 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: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -210.040467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.040467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.040467 (E_RNA) where: Base-Base interactions energy: -72.288 where: short stacking energy: -62.190 Base-Backbone interact. energy: 2.032 local terms energy: -139.784106 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: 3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -806.311059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.311059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.311059 (E_RNA) where: Base-Base interactions energy: -561.949 where: short stacking energy: -224.368 Base-Backbone interact. energy: 0.169 local terms energy: -244.531251 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -46.224 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -68.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -780.240276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.240276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.240276 (E_RNA) where: Base-Base interactions energy: -547.674 where: short stacking energy: -231.882 Base-Backbone interact. energy: -0.105 local terms energy: -232.460600 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -69.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -752.712226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.712226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.712226 (E_RNA) where: Base-Base interactions energy: -521.809 where: short stacking energy: -223.004 Base-Backbone interact. energy: -0.321 local terms energy: -230.581975 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -678.631436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.631436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.631436 (E_RNA) where: Base-Base interactions energy: -460.204 where: short stacking energy: -186.219 Base-Backbone interact. energy: -3.079 local terms energy: -215.348224 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -47.230 flat angles P-C4'-P energy: -36.046 tors. eta vs tors. theta energy: -42.142 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: 313 Temperature: 1.100000 Total energy: -657.361692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.361692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.361692 (E_RNA) where: Base-Base interactions energy: -451.105 where: short stacking energy: -203.481 Base-Backbone interact. energy: 0.138 local terms energy: -206.394743 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -557.397333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.397333 (E_RNA) where: Base-Base interactions energy: -359.874 where: short stacking energy: -181.779 Base-Backbone interact. energy: -0.534 local terms energy: -196.989182 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -47.113 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -511.359759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.359759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.359759 (E_RNA) where: Base-Base interactions energy: -331.050 where: short stacking energy: -146.763 Base-Backbone interact. energy: -1.353 local terms energy: -178.957044 where: bonds (distance) C4'-P energy: -34.757 bonds (distance) P-C4' energy: -44.900 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -30.586 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -532.756516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.756516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.756516 (E_RNA) where: Base-Base interactions energy: -338.121 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.777 local terms energy: -193.858601 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -38.264 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -308.302662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.302662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.302662 (E_RNA) where: Base-Base interactions energy: -162.523 where: short stacking energy: -80.882 Base-Backbone interact. energy: -0.396 local terms energy: -145.384313 where: bonds (distance) C4'-P energy: -36.716 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -6.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -209.834226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.834226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.834226 (E_RNA) where: Base-Base interactions energy: -78.918 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.580 local terms energy: -130.336369 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: 1.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -794.829099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.829099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.829099 (E_RNA) where: Base-Base interactions energy: -534.677 where: short stacking energy: -217.013 Base-Backbone interact. energy: -0.948 local terms energy: -259.204215 where: bonds (distance) C4'-P energy: -52.523 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -51.666 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -70.296 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: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -778.241478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.241478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.241478 (E_RNA) where: Base-Base interactions energy: -558.136 where: short stacking energy: -239.194 Base-Backbone interact. energy: -0.374 local terms energy: -219.732193 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -63.344 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: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -761.207132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.207132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.207132 (E_RNA) where: Base-Base interactions energy: -546.076 where: short stacking energy: -207.227 Base-Backbone interact. energy: -1.346 local terms energy: -213.784851 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -58.972 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: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -627.467065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.467065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.467065 (E_RNA) where: Base-Base interactions energy: -432.420 where: short stacking energy: -174.335 Base-Backbone interact. energy: -2.004 local terms energy: -193.042731 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -40.138 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -29.425 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -616.876733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.876733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.876733 (E_RNA) where: Base-Base interactions energy: -430.668 where: short stacking energy: -182.978 Base-Backbone interact. energy: -0.586 local terms energy: -185.622203 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -38.455 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -48.822 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: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -568.294572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.294572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.294572 (E_RNA) where: Base-Base interactions energy: -366.185 where: short stacking energy: -179.952 Base-Backbone interact. energy: -1.145 local terms energy: -200.963960 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -40.762 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: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -511.532356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.532356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.532356 (E_RNA) where: Base-Base interactions energy: -328.677 where: short stacking energy: -140.898 Base-Backbone interact. energy: -0.530 local terms energy: -182.325883 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -28.815 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: 314 Temperature: 1.250000 Total energy: -522.891667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.891667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.891667 (E_RNA) where: Base-Base interactions energy: -334.783 where: short stacking energy: -153.374 Base-Backbone interact. energy: -0.252 local terms energy: -187.857020 where: bonds (distance) C4'-P energy: -35.007 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -37.784 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -44.399 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: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -301.496651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.496651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.496651 (E_RNA) where: Base-Base interactions energy: -148.907 where: short stacking energy: -88.155 Base-Backbone interact. energy: 0.714 local terms energy: -153.303643 where: bonds (distance) C4'-P energy: -33.415 bonds (distance) P-C4' energy: -49.471 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -11.309 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: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -217.572863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.572863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.572863 (E_RNA) where: Base-Base interactions energy: -70.956 where: short stacking energy: -68.153 Base-Backbone interact. energy: -1.331 local terms energy: -145.285886 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -43.313 flat angles P-C4'-P energy: -17.433 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -805.100623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.100623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.100623 (E_RNA) where: Base-Base interactions energy: -561.793 where: short stacking energy: -237.913 Base-Backbone interact. energy: -0.479 local terms energy: -242.829283 where: bonds (distance) C4'-P energy: -40.761 bonds (distance) P-C4' energy: -44.927 flat angles C4'-P-C4' energy: -51.870 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -69.475 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: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -779.781172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.781172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.781172 (E_RNA) where: Base-Base interactions energy: -540.377 where: short stacking energy: -230.063 Base-Backbone interact. energy: -1.061 local terms energy: -238.343079 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -69.390 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: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -760.597368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.597368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.597368 (E_RNA) where: Base-Base interactions energy: -530.003 where: short stacking energy: -222.582 Base-Backbone interact. energy: -0.470 local terms energy: -230.124364 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -62.908 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: 315 Temperature: 1.050000 Total energy: -663.584245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.584245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.584245 (E_RNA) where: Base-Base interactions energy: -465.056 where: short stacking energy: -205.391 Base-Backbone interact. energy: -1.418 local terms energy: -197.110129 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -45.904 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -47.778 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -637.101728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.101728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.101728 (E_RNA) where: Base-Base interactions energy: -431.862 where: short stacking energy: -178.846 Base-Backbone interact. energy: -1.840 local terms energy: -203.399811 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -39.771 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -31.993 tors. eta vs tors. theta energy: -37.845 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -544.475955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.475955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.475955 (E_RNA) where: Base-Base interactions energy: -360.552 where: short stacking energy: -176.006 Base-Backbone interact. energy: 0.328 local terms energy: -184.251775 where: bonds (distance) C4'-P energy: -34.253 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -546.288656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.288656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.288656 (E_RNA) where: Base-Base interactions energy: -360.288 where: short stacking energy: -141.783 Base-Backbone interact. energy: 0.617 local terms energy: -186.617035 where: bonds (distance) C4'-P energy: -39.702 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -522.792330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.792330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.792330 (E_RNA) where: Base-Base interactions energy: -357.727 where: short stacking energy: -151.829 Base-Backbone interact. energy: 0.766 local terms energy: -165.831623 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -31.754 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: 3 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -345.744378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.744378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.744378 (E_RNA) where: Base-Base interactions energy: -186.111 where: short stacking energy: -85.294 Base-Backbone interact. energy: -0.609 local terms energy: -159.025329 where: bonds (distance) C4'-P energy: -49.694 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -6.853 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: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -216.619167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.619167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.619167 (E_RNA) where: Base-Base interactions energy: -94.093 where: short stacking energy: -63.898 Base-Backbone interact. energy: 0.390 local terms energy: -122.916054 where: bonds (distance) C4'-P energy: -42.617 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: 1.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -801.028721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.028721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.028721 (E_RNA) where: Base-Base interactions energy: -559.936 where: short stacking energy: -243.337 Base-Backbone interact. energy: -1.405 local terms energy: -239.688259 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -57.128 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -801.224220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.224220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.224220 (E_RNA) where: Base-Base interactions energy: -550.061 where: short stacking energy: -248.003 Base-Backbone interact. energy: -0.674 local terms energy: -250.489493 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -72.784 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: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -771.745671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.745671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.745671 (E_RNA) where: Base-Base interactions energy: -532.455 where: short stacking energy: -205.132 Base-Backbone interact. energy: -0.633 local terms energy: -238.658427 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -48.725 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -59.828 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: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -693.525275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.525275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.525275 (E_RNA) where: Base-Base interactions energy: -496.517 where: short stacking energy: -217.517 Base-Backbone interact. energy: -0.225 local terms energy: -196.783953 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -51.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -670.727415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.727415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.727415 (E_RNA) where: Base-Base interactions energy: -455.380 where: short stacking energy: -188.045 Base-Backbone interact. energy: -1.466 local terms energy: -213.881318 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -34.535 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -35.187 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: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -583.380869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.380869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380869 (E_RNA) where: Base-Base interactions energy: -373.944 where: short stacking energy: -182.122 Base-Backbone interact. energy: 0.915 local terms energy: -210.352736 where: bonds (distance) C4'-P energy: -37.433 bonds (distance) P-C4' energy: -39.133 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -36.717 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -554.754717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.754717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.754717 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -161.184 Base-Backbone interact. energy: -1.791 local terms energy: -173.366116 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -37.595 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -40.216 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: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -534.916765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.916765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.916765 (E_RNA) where: Base-Base interactions energy: -340.682 where: short stacking energy: -145.412 Base-Backbone interact. energy: -0.867 local terms energy: -193.368568 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -41.741 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -36.258 tors. eta vs tors. theta energy: -32.588 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: 9, replica: 3 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -344.817693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.817693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.817693 (E_RNA) where: Base-Base interactions energy: -221.129 where: short stacking energy: -108.677 Base-Backbone interact. energy: 1.249 local terms energy: -124.937197 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -10.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -258.875756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.875756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.875756 (E_RNA) where: Base-Base interactions energy: -128.123 where: short stacking energy: -92.369 Base-Backbone interact. energy: -0.469 local terms energy: -130.283744 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -8.324 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: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -798.530937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.530937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.530937 (E_RNA) where: Base-Base interactions energy: -550.635 where: short stacking energy: -236.651 Base-Backbone interact. energy: -0.280 local terms energy: -247.616203 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -30.464 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -786.898047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.898047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.898047 (E_RNA) where: Base-Base interactions energy: -538.499 where: short stacking energy: -227.445 Base-Backbone interact. energy: 0.896 local terms energy: -249.294380 where: bonds (distance) C4'-P energy: -50.947 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -44.598 flat angles P-C4'-P energy: -38.090 tors. eta vs tors. theta energy: -72.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -769.332657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.332657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.332657 (E_RNA) where: Base-Base interactions energy: -543.335 where: short stacking energy: -210.359 Base-Backbone interact. energy: -0.965 local terms energy: -225.032243 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -53.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -693.747022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.747022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.747022 (E_RNA) where: Base-Base interactions energy: -474.847 where: short stacking energy: -207.522 Base-Backbone interact. energy: -0.793 local terms energy: -218.106947 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -47.755 flat angles C4'-P-C4' energy: -45.458 flat angles P-C4'-P energy: -41.023 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -646.813809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.813809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.813809 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -186.772 Base-Backbone interact. energy: -0.808 local terms energy: -219.319218 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -44.860 flat angles C4'-P-C4' energy: -52.284 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -54.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -550.278282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.278282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.278282 (E_RNA) where: Base-Base interactions energy: -368.012 where: short stacking energy: -173.823 Base-Backbone interact. energy: -0.018 local terms energy: -182.248149 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -532.982075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.982075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.982075 (E_RNA) where: Base-Base interactions energy: -350.290 where: short stacking energy: -140.812 Base-Backbone interact. energy: -0.818 local terms energy: -181.874035 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -27.988 tors. eta vs tors. theta energy: -32.624 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -525.513579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.513579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.513579 (E_RNA) where: Base-Base interactions energy: -349.474 where: short stacking energy: -146.871 Base-Backbone interact. energy: 1.340 local terms energy: -177.379127 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -36.815 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -306.264614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.264614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.264614 (E_RNA) where: Base-Base interactions energy: -148.134 where: short stacking energy: -91.558 Base-Backbone interact. energy: -0.337 local terms energy: -157.793335 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -13.201 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: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -276.212361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.212361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.212361 (E_RNA) where: Base-Base interactions energy: -137.077 where: short stacking energy: -88.031 Base-Backbone interact. energy: -0.229 local terms energy: -138.906704 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -798.349872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.349872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.349872 (E_RNA) where: Base-Base interactions energy: -556.503 where: short stacking energy: -235.808 Base-Backbone interact. energy: -1.003 local terms energy: -240.844136 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -51.516 flat angles P-C4'-P energy: -23.814 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: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -793.196631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.196631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.196631 (E_RNA) where: Base-Base interactions energy: -551.015 where: short stacking energy: -238.954 Base-Backbone interact. energy: -0.777 local terms energy: -241.404014 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -70.906 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: 318 Temperature: 1.000000 Total energy: -767.078209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.078209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.078209 (E_RNA) where: Base-Base interactions energy: -538.194 where: short stacking energy: -204.299 Base-Backbone interact. energy: -0.437 local terms energy: -228.446366 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -64.737 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: 318 Temperature: 1.050000 Total energy: -699.264359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.264359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.264359 (E_RNA) where: Base-Base interactions energy: -478.465 where: short stacking energy: -196.911 Base-Backbone interact. energy: -4.239 local terms energy: -216.560315 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -57.134 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: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -662.509153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.509153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.509153 (E_RNA) where: Base-Base interactions energy: -444.678 where: short stacking energy: -184.641 Base-Backbone interact. energy: -1.185 local terms energy: -216.646668 where: bonds (distance) C4'-P energy: -45.933 bonds (distance) P-C4' energy: -37.693 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -58.039 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -533.841191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.841191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.841191 (E_RNA) where: Base-Base interactions energy: -355.189 where: short stacking energy: -145.223 Base-Backbone interact. energy: -1.885 local terms energy: -176.767459 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -30.371 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -512.806284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.806284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.806284 (E_RNA) where: Base-Base interactions energy: -342.969 where: short stacking energy: -151.250 Base-Backbone interact. energy: 0.579 local terms energy: -170.416355 where: bonds (distance) C4'-P energy: -39.159 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -30.142 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: 318 Temperature: 1.250000 Total energy: -501.349033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.349033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.349033 (E_RNA) where: Base-Base interactions energy: -325.844 where: short stacking energy: -154.307 Base-Backbone interact. energy: -0.666 local terms energy: -174.838472 where: bonds (distance) C4'-P energy: -38.264 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -29.535 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: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -304.307505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.307505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.307505 (E_RNA) where: Base-Base interactions energy: -162.426 where: short stacking energy: -99.840 Base-Backbone interact. energy: -0.428 local terms energy: -141.453184 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -7.273 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -239.951960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.951960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.951960 (E_RNA) where: Base-Base interactions energy: -104.621 where: short stacking energy: -65.811 Base-Backbone interact. energy: 0.226 local terms energy: -135.557041 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: 1.218 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: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -812.193291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.193291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.193291 (E_RNA) where: Base-Base interactions energy: -558.553 where: short stacking energy: -247.038 Base-Backbone interact. energy: -0.547 local terms energy: -253.092992 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -48.413 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -73.226 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: 5 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -801.860091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.860091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.860091 (E_RNA) where: Base-Base interactions energy: -556.711 where: short stacking energy: -233.792 Base-Backbone interact. energy: -1.002 local terms energy: -244.147173 where: bonds (distance) C4'-P energy: -37.322 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -57.048 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -67.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -786.140771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.140771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.140771 (E_RNA) where: Base-Base interactions energy: -541.959 where: short stacking energy: -233.867 Base-Backbone interact. energy: -0.679 local terms energy: -243.502927 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -35.633 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: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -705.937406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.937406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.937406 (E_RNA) where: Base-Base interactions energy: -497.850 where: short stacking energy: -200.491 Base-Backbone interact. energy: -1.637 local terms energy: -206.450111 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -45.072 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -651.184240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.184240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.184240 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -193.082 Base-Backbone interact. energy: -0.686 local terms energy: -200.157897 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -46.444 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -54.993 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: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -539.958010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.958010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.958010 (E_RNA) where: Base-Base interactions energy: -356.752 where: short stacking energy: -176.984 Base-Backbone interact. energy: 0.670 local terms energy: -183.875851 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -37.049 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -46.828 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -518.995426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.995426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.995426 (E_RNA) where: Base-Base interactions energy: -365.486 where: short stacking energy: -160.785 Base-Backbone interact. energy: 2.319 local terms energy: -155.827759 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -522.188631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.188631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.188631 (E_RNA) where: Base-Base interactions energy: -336.059 where: short stacking energy: -139.752 Base-Backbone interact. energy: -0.645 local terms energy: -185.484807 where: bonds (distance) C4'-P energy: -39.604 bonds (distance) P-C4' energy: -37.008 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -41.015 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: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -307.093728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.093728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.093728 (E_RNA) where: Base-Base interactions energy: -165.656 where: short stacking energy: -102.873 Base-Backbone interact. energy: -1.357 local terms energy: -140.080648 where: bonds (distance) C4'-P energy: -37.714 bonds (distance) P-C4' energy: -34.351 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -12.312 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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -209.929150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.929150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.929150 (E_RNA) where: Base-Base interactions energy: -74.998 where: short stacking energy: -71.342 Base-Backbone interact. energy: 0.193 local terms energy: -135.123658 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -38.939 flat angles C4'-P-C4' energy: -39.882 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: 4.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -820.904044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.904044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.904044 (E_RNA) where: Base-Base interactions energy: -562.565 where: short stacking energy: -244.597 Base-Backbone interact. energy: -0.673 local terms energy: -257.666051 where: bonds (distance) C4'-P energy: -53.926 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -54.746 flat angles P-C4'-P energy: -33.460 tors. eta vs tors. theta energy: -72.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -791.428748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.428748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.428748 (E_RNA) where: Base-Base interactions energy: -552.937 where: short stacking energy: -241.774 Base-Backbone interact. energy: 0.565 local terms energy: -239.056878 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -25.846 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -748.076225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.076225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.076225 (E_RNA) where: Base-Base interactions energy: -521.875 where: short stacking energy: -210.188 Base-Backbone interact. energy: 0.100 local terms energy: -226.301271 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -45.957 flat angles C4'-P-C4' energy: -46.448 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -704.911721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.911721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.911721 (E_RNA) where: Base-Base interactions energy: -494.755 where: short stacking energy: -202.421 Base-Backbone interact. energy: -1.852 local terms energy: -208.304182 where: bonds (distance) C4'-P energy: -41.595 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -42.240 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -51.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -658.829247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.829247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.829247 (E_RNA) where: Base-Base interactions energy: -433.229 where: short stacking energy: -192.487 Base-Backbone interact. energy: 0.247 local terms energy: -225.847953 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -53.236 flat angles P-C4'-P energy: -35.528 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -550.128841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.128841 (E_RNA) where: Base-Base interactions energy: -354.915 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.989 local terms energy: -194.225278 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -527.193027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.193027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.193027 (E_RNA) where: Base-Base interactions energy: -358.263 where: short stacking energy: -155.367 Base-Backbone interact. energy: 3.239 local terms energy: -172.169178 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -39.615 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -29.525 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -480.997181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.997181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.997181 (E_RNA) where: Base-Base interactions energy: -322.051 where: short stacking energy: -126.791 Base-Backbone interact. energy: -1.117 local terms energy: -157.829299 where: bonds (distance) C4'-P energy: -34.739 bonds (distance) P-C4' energy: -35.793 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -29.997 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: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -309.310172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.310172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.310172 (E_RNA) where: Base-Base interactions energy: -158.637 where: short stacking energy: -87.892 Base-Backbone interact. energy: 0.128 local terms energy: -150.801238 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -40.684 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -6.979 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: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -223.402045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.402045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.402045 (E_RNA) where: Base-Base interactions energy: -97.896 where: short stacking energy: -76.039 Base-Backbone interact. energy: 0.111 local terms energy: -125.617374 where: bonds (distance) C4'-P energy: -39.626 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: 0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -794.659158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.659158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.659158 (E_RNA) where: Base-Base interactions energy: -540.086 where: short stacking energy: -229.984 Base-Backbone interact. energy: -0.481 local terms energy: -254.091639 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -74.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -789.956008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.956008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.956008 (E_RNA) where: Base-Base interactions energy: -541.569 where: short stacking energy: -236.065 Base-Backbone interact. energy: -0.510 local terms energy: -247.876904 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -34.814 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -764.575437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.575437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.575437 (E_RNA) where: Base-Base interactions energy: -531.166 where: short stacking energy: -216.452 Base-Backbone interact. energy: -1.528 local terms energy: -231.881610 where: bonds (distance) C4'-P energy: -50.667 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -710.568511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.568511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.568511 (E_RNA) where: Base-Base interactions energy: -495.102 where: short stacking energy: -183.786 Base-Backbone interact. energy: -2.516 local terms energy: -212.950047 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -46.227 flat angles C4'-P-C4' energy: -49.770 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -632.957640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.957640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.957640 (E_RNA) where: Base-Base interactions energy: -435.016 where: short stacking energy: -186.945 Base-Backbone interact. energy: -0.325 local terms energy: -197.616247 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -42.182 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: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -527.773928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.773928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.773928 (E_RNA) where: Base-Base interactions energy: -338.941 where: short stacking energy: -161.275 Base-Backbone interact. energy: 0.667 local terms energy: -189.499583 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -36.080 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -32.253 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -557.482715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.482715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.482715 (E_RNA) where: Base-Base interactions energy: -360.317 where: short stacking energy: -156.139 Base-Backbone interact. energy: -1.127 local terms energy: -196.038318 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -40.094 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: 321 Temperature: 1.250000 Total energy: -490.198622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.198622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.198622 (E_RNA) where: Base-Base interactions energy: -318.935 where: short stacking energy: -142.992 Base-Backbone interact. energy: 0.157 local terms energy: -171.420847 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -29.182 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: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -294.291888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.291888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.291888 (E_RNA) where: Base-Base interactions energy: -158.175 where: short stacking energy: -93.832 Base-Backbone interact. energy: 1.523 local terms energy: -137.640134 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -286.221252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.221252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.221252 (E_RNA) where: Base-Base interactions energy: -162.409 where: short stacking energy: -93.914 Base-Backbone interact. energy: 2.246 local terms energy: -126.058365 where: bonds (distance) C4'-P energy: -35.828 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -7.538 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: 7 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -813.871501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.871501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.871501 (E_RNA) where: Base-Base interactions energy: -555.004 where: short stacking energy: -235.785 Base-Backbone interact. energy: 0.324 local terms energy: -259.191274 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -779.782061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.782061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.782061 (E_RNA) where: Base-Base interactions energy: -548.569 where: short stacking energy: -236.468 Base-Backbone interact. energy: -1.424 local terms energy: -229.789530 where: bonds (distance) C4'-P energy: -35.543 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -72.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -742.113408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.113408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.113408 (E_RNA) where: Base-Base interactions energy: -518.063 where: short stacking energy: -198.772 Base-Backbone interact. energy: -1.098 local terms energy: -222.952785 where: bonds (distance) C4'-P energy: -39.529 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -27.959 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -698.392482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.392482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.392482 (E_RNA) where: Base-Base interactions energy: -484.416 where: short stacking energy: -186.413 Base-Backbone interact. energy: -2.918 local terms energy: -211.058017 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -48.999 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -633.571442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.571442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.571442 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -171.197 Base-Backbone interact. energy: -2.614 local terms energy: -203.130226 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -562.863259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.863259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.863259 (E_RNA) where: Base-Base interactions energy: -350.322 where: short stacking energy: -177.043 Base-Backbone interact. energy: 0.348 local terms energy: -212.889345 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -46.927 flat angles P-C4'-P energy: -40.275 tors. eta vs tors. theta energy: -35.867 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: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -533.951145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.951145 (E_RNA) where: Base-Base interactions energy: -353.187 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.695 local terms energy: -180.069262 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -38.331 flat angles C4'-P-C4' energy: -43.040 flat angles P-C4'-P energy: -28.621 tors. eta vs tors. theta energy: -35.885 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -496.044635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.044635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.044635 (E_RNA) where: Base-Base interactions energy: -327.698 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.329 local terms energy: -168.017984 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -38.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -334.946131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.946131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.946131 (E_RNA) where: Base-Base interactions energy: -181.936 where: short stacking energy: -100.651 Base-Backbone interact. energy: -0.699 local terms energy: -152.311921 where: bonds (distance) C4'-P energy: -37.934 bonds (distance) P-C4' energy: -36.975 flat angles C4'-P-C4' energy: -38.573 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -15.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -320.305685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.305685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.305685 (E_RNA) where: Base-Base interactions energy: -184.830 where: short stacking energy: -84.478 Base-Backbone interact. energy: -0.126 local terms energy: -135.349753 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -808.035192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.035192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.035192 (E_RNA) where: Base-Base interactions energy: -556.108 where: short stacking energy: -247.554 Base-Backbone interact. energy: -0.667 local terms energy: -251.259655 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -72.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -796.806256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.806256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.806256 (E_RNA) where: Base-Base interactions energy: -545.917 where: short stacking energy: -249.580 Base-Backbone interact. energy: -0.778 local terms energy: -250.111031 where: bonds (distance) C4'-P energy: -48.745 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -38.263 tors. eta vs tors. theta energy: -70.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -759.930159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.930159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.930159 (E_RNA) where: Base-Base interactions energy: -532.795 where: short stacking energy: -205.476 Base-Backbone interact. energy: 0.634 local terms energy: -227.769593 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -52.058 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -59.212 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: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -709.465738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.465738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.465738 (E_RNA) where: Base-Base interactions energy: -487.925 where: short stacking energy: -202.319 Base-Backbone interact. energy: -0.208 local terms energy: -221.332828 where: bonds (distance) C4'-P energy: -48.851 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -53.616 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -49.712 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: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -628.330129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.330129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.330129 (E_RNA) where: Base-Base interactions energy: -412.918 where: short stacking energy: -171.921 Base-Backbone interact. energy: -1.024 local terms energy: -214.388267 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -41.743 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -45.951 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -548.115296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.115296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.115296 (E_RNA) where: Base-Base interactions energy: -339.848 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.479 local terms energy: -207.788314 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -47.007 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -542.707638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.707638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.707638 (E_RNA) where: Base-Base interactions energy: -347.112 where: short stacking energy: -167.897 Base-Backbone interact. energy: -1.569 local terms energy: -194.026851 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -34.709 tors. eta vs tors. theta energy: -39.962 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: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -545.934400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.934400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.934400 (E_RNA) where: Base-Base interactions energy: -361.192 where: short stacking energy: -148.589 Base-Backbone interact. energy: 2.492 local terms energy: -187.234418 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -47.401 flat angles C4'-P-C4' energy: -39.731 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -306.796448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.796448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.796448 (E_RNA) where: Base-Base interactions energy: -154.736 where: short stacking energy: -73.261 Base-Backbone interact. energy: -1.673 local terms energy: -150.387374 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -46.023 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -362.477298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.477298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.477298 (E_RNA) where: Base-Base interactions energy: -218.591 where: short stacking energy: -103.532 Base-Backbone interact. energy: 0.516 local terms energy: -144.402159 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -21.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -826.634912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.634912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.634912 (E_RNA) where: Base-Base interactions energy: -582.141 where: short stacking energy: -249.615 Base-Backbone interact. energy: -0.973 local terms energy: -243.521684 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -30.649 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: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -779.266828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.266828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.266828 (E_RNA) where: Base-Base interactions energy: -544.309 where: short stacking energy: -229.993 Base-Backbone interact. energy: -0.416 local terms energy: -234.542290 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -44.886 flat angles C4'-P-C4' energy: -50.455 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -62.077 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -741.415471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.415471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.415471 (E_RNA) where: Base-Base interactions energy: -528.999 where: short stacking energy: -196.425 Base-Backbone interact. energy: -0.818 local terms energy: -211.598786 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -38.921 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -62.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -702.344066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.344066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.344066 (E_RNA) where: Base-Base interactions energy: -484.913 where: short stacking energy: -206.068 Base-Backbone interact. energy: -3.323 local terms energy: -214.107952 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -47.531 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -49.754 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: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -620.165851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.165851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.165851 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -193.641 Base-Backbone interact. energy: 1.222 local terms energy: -205.414749 where: bonds (distance) C4'-P energy: -36.044 bonds (distance) P-C4' energy: -36.557 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -553.891809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.891809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.891809 (E_RNA) where: Base-Base interactions energy: -364.649 where: short stacking energy: -167.562 Base-Backbone interact. energy: 0.086 local terms energy: -189.327948 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -42.967 flat angles P-C4'-P energy: -30.737 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: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -547.574912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.574912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.574912 (E_RNA) where: Base-Base interactions energy: -359.817 where: short stacking energy: -156.218 Base-Backbone interact. energy: -0.828 local terms energy: -186.930245 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -504.317063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.317063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317063 (E_RNA) where: Base-Base interactions energy: -320.657 where: short stacking energy: -157.588 Base-Backbone interact. energy: -0.568 local terms energy: -183.091591 where: bonds (distance) C4'-P energy: -37.030 bonds (distance) P-C4' energy: -47.285 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -34.178 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: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -394.074004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.074004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.074004 (E_RNA) where: Base-Base interactions energy: -232.759 where: short stacking energy: -104.968 Base-Backbone interact. energy: 3.215 local terms energy: -164.530418 where: bonds (distance) C4'-P energy: -38.888 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -278.426314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.426314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.426314 (E_RNA) where: Base-Base interactions energy: -149.058 where: short stacking energy: -84.225 Base-Backbone interact. energy: -2.130 local terms energy: -127.238108 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -25.276 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: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -808.215230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.215230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.215230 (E_RNA) where: Base-Base interactions energy: -570.723 where: short stacking energy: -242.987 Base-Backbone interact. energy: -0.533 local terms energy: -236.959349 where: bonds (distance) C4'-P energy: -36.297 bonds (distance) P-C4' energy: -36.753 flat angles C4'-P-C4' energy: -53.009 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -73.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -765.809916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.809916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.809916 (E_RNA) where: Base-Base interactions energy: -517.302 where: short stacking energy: -227.608 Base-Backbone interact. energy: -0.065 local terms energy: -248.442329 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -74.376 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: 325 Temperature: 1.000000 Total energy: -740.195940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.195940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.195940 (E_RNA) where: Base-Base interactions energy: -522.375 where: short stacking energy: -212.261 Base-Backbone interact. energy: -0.825 local terms energy: -216.996719 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -37.676 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -58.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -720.682779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.682779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.682779 (E_RNA) where: Base-Base interactions energy: -520.452 where: short stacking energy: -204.753 Base-Backbone interact. energy: -1.254 local terms energy: -198.976790 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -633.410579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.410579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.410579 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -199.932 Base-Backbone interact. energy: -0.427 local terms energy: -207.146983 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -573.869019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.869019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869019 (E_RNA) where: Base-Base interactions energy: -379.149 where: short stacking energy: -150.283 Base-Backbone interact. energy: -0.847 local terms energy: -193.872880 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -29.029 tors. eta vs tors. theta energy: -40.720 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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -511.520570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.520570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.520570 (E_RNA) where: Base-Base interactions energy: -332.304 where: short stacking energy: -149.854 Base-Backbone interact. energy: -1.285 local terms energy: -177.931178 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -37.393 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: 325 Temperature: 1.250000 Total energy: -496.538572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.538572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.538572 (E_RNA) where: Base-Base interactions energy: -321.486 where: short stacking energy: -132.248 Base-Backbone interact. energy: -1.106 local terms energy: -173.946481 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -28.952 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -386.565509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.565509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.565509 (E_RNA) where: Base-Base interactions energy: -223.274 where: short stacking energy: -116.001 Base-Backbone interact. energy: -0.282 local terms energy: -163.009849 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -47.791 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -16.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -285.296873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.296873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.296873 (E_RNA) where: Base-Base interactions energy: -140.092 where: short stacking energy: -88.938 Base-Backbone interact. energy: -0.811 local terms energy: -144.394149 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -40.480 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -15.991 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: 1, replica: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -807.532959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.532959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.532959 (E_RNA) where: Base-Base interactions energy: -556.839 where: short stacking energy: -240.555 Base-Backbone interact. energy: -1.376 local terms energy: -249.317726 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -66.605 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: 7 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -758.639761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.639761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.639761 (E_RNA) where: Base-Base interactions energy: -520.695 where: short stacking energy: -238.066 Base-Backbone interact. energy: -0.021 local terms energy: -237.922895 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -71.350 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: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -730.182017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.182017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.182017 (E_RNA) where: Base-Base interactions energy: -506.596 where: short stacking energy: -198.469 Base-Backbone interact. energy: -0.846 local terms energy: -222.739962 where: bonds (distance) C4'-P energy: -39.072 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -51.474 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -674.042032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.042032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.042032 (E_RNA) where: Base-Base interactions energy: -458.976 where: short stacking energy: -184.882 Base-Backbone interact. energy: -1.615 local terms energy: -213.450617 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -50.105 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: 326 Temperature: 1.100000 Total energy: -623.359063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.359063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.359063 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -185.005 Base-Backbone interact. energy: -0.386 local terms energy: -200.194520 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -49.895 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -594.727706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.727706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.727706 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -186.562 Base-Backbone interact. energy: -0.919 local terms energy: -199.336399 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -47.801 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -53.201 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: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -562.213912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.213912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.213912 (E_RNA) where: Base-Base interactions energy: -379.624 where: short stacking energy: -166.887 Base-Backbone interact. energy: -0.937 local terms energy: -181.652443 where: bonds (distance) C4'-P energy: -39.285 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -510.293921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.293921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.293921 (E_RNA) where: Base-Base interactions energy: -336.018 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.811 local terms energy: -173.464481 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -380.463504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.463504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.463504 (E_RNA) where: Base-Base interactions energy: -213.420 where: short stacking energy: -108.371 Base-Backbone interact. energy: -0.942 local terms energy: -166.102234 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -40.913 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -300.109909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.109909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.109909 (E_RNA) where: Base-Base interactions energy: -173.940 where: short stacking energy: -94.556 Base-Backbone interact. energy: -0.681 local terms energy: -125.488887 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -817.822047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.822047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.822047 (E_RNA) where: Base-Base interactions energy: -569.660 where: short stacking energy: -244.174 Base-Backbone interact. energy: -0.919 local terms energy: -247.242906 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -77.767 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: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -773.998843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.998843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.998843 (E_RNA) where: Base-Base interactions energy: -538.757 where: short stacking energy: -228.589 Base-Backbone interact. energy: 1.645 local terms energy: -236.885877 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -67.532 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -749.465300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.465300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.465300 (E_RNA) where: Base-Base interactions energy: -508.354 where: short stacking energy: -214.710 Base-Backbone interact. energy: 0.061 local terms energy: -241.172725 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -52.870 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -64.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -682.233815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.233815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.233815 (E_RNA) where: Base-Base interactions energy: -465.673 where: short stacking energy: -210.785 Base-Backbone interact. energy: -0.451 local terms energy: -216.109375 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -47.167 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: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -623.205253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.205253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.205253 (E_RNA) where: Base-Base interactions energy: -422.704 where: short stacking energy: -182.810 Base-Backbone interact. energy: -1.245 local terms energy: -199.256434 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -48.388 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: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -584.337625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337625 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.126 local terms energy: -192.504827 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -47.793 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -577.117072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.117072 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -149.677 Base-Backbone interact. energy: -1.537 local terms energy: -198.370979 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -46.492 flat angles C4'-P-C4' energy: -37.126 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -41.234 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: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -504.174194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.174194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.174194 (E_RNA) where: Base-Base interactions energy: -348.658 where: short stacking energy: -133.538 Base-Backbone interact. energy: 0.713 local terms energy: -156.229886 where: bonds (distance) C4'-P energy: -37.063 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -24.715 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: 9, replica: 3 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -387.373182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.373182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.373182 (E_RNA) where: Base-Base interactions energy: -222.207 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.794 local terms energy: -164.371645 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -296.228988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.228988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.228988 (E_RNA) where: Base-Base interactions energy: -155.695 where: short stacking energy: -85.814 Base-Backbone interact. energy: 0.530 local terms energy: -141.064190 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -46.496 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -11.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -822.448129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.448129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.448129 (E_RNA) where: Base-Base interactions energy: -566.604 where: short stacking energy: -248.775 Base-Backbone interact. energy: -0.420 local terms energy: -255.423974 where: bonds (distance) C4'-P energy: -45.718 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -51.478 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -77.172 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: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -759.248019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.248019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.248019 (E_RNA) where: Base-Base interactions energy: -527.767 where: short stacking energy: -210.150 Base-Backbone interact. energy: -0.599 local terms energy: -230.881362 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -51.635 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -68.678 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: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -752.759794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.759794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.759794 (E_RNA) where: Base-Base interactions energy: -537.662 where: short stacking energy: -215.044 Base-Backbone interact. energy: -2.337 local terms energy: -212.759929 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -56.989 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: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -664.951249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.951249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.951249 (E_RNA) where: Base-Base interactions energy: -457.708 where: short stacking energy: -183.183 Base-Backbone interact. energy: -1.987 local terms energy: -205.257022 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -40.951 flat angles C4'-P-C4' energy: -46.477 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -40.105 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: 328 Temperature: 1.100000 Total energy: -629.066952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.066952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.066952 (E_RNA) where: Base-Base interactions energy: -432.705 where: short stacking energy: -173.086 Base-Backbone interact. energy: -0.301 local terms energy: -196.060436 where: bonds (distance) C4'-P energy: -36.507 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -46.084 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: 328 Temperature: 1.150000 Total energy: -565.095404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.095404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.095404 (E_RNA) where: Base-Base interactions energy: -364.487 where: short stacking energy: -185.558 Base-Backbone interact. energy: -1.025 local terms energy: -199.584301 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -559.896748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.896748 (E_RNA) where: Base-Base interactions energy: -368.995 where: short stacking energy: -148.264 Base-Backbone interact. energy: -2.006 local terms energy: -188.895727 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -39.622 flat angles P-C4'-P energy: -30.080 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -515.186259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.186259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.186259 (E_RNA) where: Base-Base interactions energy: -354.275 where: short stacking energy: -162.460 Base-Backbone interact. energy: -0.272 local terms energy: -160.639125 where: bonds (distance) C4'-P energy: -40.384 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -30.733 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: 3 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -409.393286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.393286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.393286 (E_RNA) where: Base-Base interactions energy: -248.726 where: short stacking energy: -113.520 Base-Backbone interact. energy: -1.003 local terms energy: -159.663550 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -268.346674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.346674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.346674 (E_RNA) where: Base-Base interactions energy: -130.562 where: short stacking energy: -73.624 Base-Backbone interact. energy: -0.338 local terms energy: -137.446570 where: bonds (distance) C4'-P energy: -39.046 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -819.149184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.149184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.149184 (E_RNA) where: Base-Base interactions energy: -564.812 where: short stacking energy: -238.319 Base-Backbone interact. energy: -1.576 local terms energy: -252.761994 where: bonds (distance) C4'-P energy: -42.753 bonds (distance) P-C4' energy: -52.043 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -73.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -749.763505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.763505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.763505 (E_RNA) where: Base-Base interactions energy: -519.548 where: short stacking energy: -226.610 Base-Backbone interact. energy: -1.053 local terms energy: -229.162524 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -62.426 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: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -759.723784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.723784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.723784 (E_RNA) where: Base-Base interactions energy: -525.691 where: short stacking energy: -211.661 Base-Backbone interact. energy: 0.344 local terms energy: -234.376969 where: bonds (distance) C4'-P energy: -41.653 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -49.475 flat angles P-C4'-P energy: -33.665 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -639.104117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.104117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.104117 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -163.444 Base-Backbone interact. energy: -1.944 local terms energy: -212.662394 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -35.613 tors. eta vs tors. theta energy: -39.703 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -649.067915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.067915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.067915 (E_RNA) where: Base-Base interactions energy: -429.688 where: short stacking energy: -171.471 Base-Backbone interact. energy: -0.069 local terms energy: -219.310248 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -29.443 tors. eta vs tors. theta energy: -54.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -581.906872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906872 (E_RNA) where: Base-Base interactions energy: -409.348 where: short stacking energy: -183.209 Base-Backbone interact. energy: -1.390 local terms energy: -171.168500 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -39.621 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -42.930 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -567.188199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.188199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.188199 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.136 local terms energy: -188.399974 where: bonds (distance) C4'-P energy: -37.538 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -42.549 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -38.673 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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -362.130273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.130273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.130273 (E_RNA) where: Base-Base interactions energy: -211.707 where: short stacking energy: -101.502 Base-Backbone interact. energy: -0.234 local terms energy: -150.189667 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -494.184997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.184997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.184997 (E_RNA) where: Base-Base interactions energy: -324.543 where: short stacking energy: -136.560 Base-Backbone interact. energy: -1.892 local terms energy: -167.750167 where: bonds (distance) C4'-P energy: -38.252 bonds (distance) P-C4' energy: -37.908 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -36.148 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: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -275.901727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.901727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.901727 (E_RNA) where: Base-Base interactions energy: -139.421 where: short stacking energy: -77.750 Base-Backbone interact. energy: -0.427 local terms energy: -136.053736 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: 1.371 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: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -813.339584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.339584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.339584 (E_RNA) where: Base-Base interactions energy: -573.337 where: short stacking energy: -248.088 Base-Backbone interact. energy: -0.759 local terms energy: -239.243855 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -31.786 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -765.725275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.725275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.725275 (E_RNA) where: Base-Base interactions energy: -522.674 where: short stacking energy: -218.202 Base-Backbone interact. energy: -0.137 local terms energy: -242.914525 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -64.956 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: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -760.265127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.265127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.265127 (E_RNA) where: Base-Base interactions energy: -529.647 where: short stacking energy: -216.791 Base-Backbone interact. energy: -0.757 local terms energy: -229.860766 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -53.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -685.649100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.649100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.649100 (E_RNA) where: Base-Base interactions energy: -468.505 where: short stacking energy: -203.156 Base-Backbone interact. energy: -0.529 local terms energy: -216.615510 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -54.051 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: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -661.803720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.803720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.803720 (E_RNA) where: Base-Base interactions energy: -441.035 where: short stacking energy: -173.363 Base-Backbone interact. energy: 0.630 local terms energy: -221.398099 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -48.224 flat angles C4'-P-C4' energy: -49.482 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -611.536553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536553 (E_RNA) where: Base-Base interactions energy: -402.173 where: short stacking energy: -176.425 Base-Backbone interact. energy: -0.680 local terms energy: -208.684100 where: bonds (distance) C4'-P energy: -36.267 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -560.228406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.228406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.228406 (E_RNA) where: Base-Base interactions energy: -378.520 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.635 local terms energy: -181.073271 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -42.029 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: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -384.529888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.529888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.529888 (E_RNA) where: Base-Base interactions energy: -237.446 where: short stacking energy: -104.868 Base-Backbone interact. energy: -0.705 local terms energy: -146.378395 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -517.764988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.764988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.764988 (E_RNA) where: Base-Base interactions energy: -341.988 where: short stacking energy: -142.432 Base-Backbone interact. energy: 0.305 local terms energy: -176.082002 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -44.491 flat angles C4'-P-C4' energy: -44.898 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -195.763859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.763859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.763859 (E_RNA) where: Base-Base interactions energy: -64.021 where: short stacking energy: -57.290 Base-Backbone interact. energy: 2.584 local terms energy: -134.326553 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -36.814 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: 4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -801.142543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.142543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.142543 (E_RNA) where: Base-Base interactions energy: -552.493 where: short stacking energy: -232.617 Base-Backbone interact. energy: -1.919 local terms energy: -246.730659 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -51.947 flat angles C4'-P-C4' energy: -57.343 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -67.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -788.852457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.852457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.852457 (E_RNA) where: Base-Base interactions energy: -541.628 where: short stacking energy: -235.552 Base-Backbone interact. energy: 0.140 local terms energy: -247.364565 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -33.749 tors. eta vs tors. theta energy: -69.124 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: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -749.328071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.328071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.328071 (E_RNA) where: Base-Base interactions energy: -511.879 where: short stacking energy: -207.715 Base-Backbone interact. energy: -0.136 local terms energy: -237.312412 where: bonds (distance) C4'-P energy: -49.902 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -45.992 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -65.745 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: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -684.772803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.772803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.772803 (E_RNA) where: Base-Base interactions energy: -466.216 where: short stacking energy: -198.326 Base-Backbone interact. energy: -1.507 local terms energy: -217.050239 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -53.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -647.251958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.251958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.251958 (E_RNA) where: Base-Base interactions energy: -460.410 where: short stacking energy: -181.044 Base-Backbone interact. energy: -3.164 local terms energy: -183.678016 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -38.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -563.641169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.641169 (E_RNA) where: Base-Base interactions energy: -352.128 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.699 local terms energy: -210.814218 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -35.166 tors. eta vs tors. theta energy: -39.857 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: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -546.460162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.460162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.460162 (E_RNA) where: Base-Base interactions energy: -365.731 where: short stacking energy: -167.941 Base-Backbone interact. energy: -1.146 local terms energy: -179.582837 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -516.464893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.464893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.464893 (E_RNA) where: Base-Base interactions energy: -349.086 where: short stacking energy: -164.414 Base-Backbone interact. energy: 3.882 local terms energy: -171.260818 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -331.220466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.220466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.220466 (E_RNA) where: Base-Base interactions energy: -185.208 where: short stacking energy: -101.591 Base-Backbone interact. energy: 4.087 local terms energy: -150.099783 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -5.174 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: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -203.246484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.246484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.246484 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -63.751 Base-Backbone interact. energy: -0.744 local terms energy: -131.840522 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: 5.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -816.993850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.993850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.993850 (E_RNA) where: Base-Base interactions energy: -564.323 where: short stacking energy: -238.880 Base-Backbone interact. energy: -0.778 local terms energy: -251.893160 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -36.410 tors. eta vs tors. theta energy: -63.945 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -783.709687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.709687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.709687 (E_RNA) where: Base-Base interactions energy: -544.639 where: short stacking energy: -224.184 Base-Backbone interact. energy: -0.399 local terms energy: -238.671204 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -66.381 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: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -769.217819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.217819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.217819 (E_RNA) where: Base-Base interactions energy: -525.791 where: short stacking energy: -220.208 Base-Backbone interact. energy: -3.284 local terms energy: -240.143613 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -691.235221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.235221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.235221 (E_RNA) where: Base-Base interactions energy: -479.206 where: short stacking energy: -204.626 Base-Backbone interact. energy: 0.896 local terms energy: -212.925237 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -595.144083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.144083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.144083 (E_RNA) where: Base-Base interactions energy: -398.982 where: short stacking energy: -189.288 Base-Backbone interact. energy: 3.230 local terms energy: -199.391867 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -32.914 flat angles C4'-P-C4' energy: -45.014 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -47.816 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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -612.728883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.728883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.728883 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -156.526 Base-Backbone interact. energy: -1.116 local terms energy: -187.615960 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -39.867 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: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -578.649953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.649953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.649953 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -160.266 Base-Backbone interact. energy: -2.287 local terms energy: -186.094627 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -39.150 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -489.802744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.802744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.802744 (E_RNA) where: Base-Base interactions energy: -319.574 where: short stacking energy: -131.185 Base-Backbone interact. energy: 1.697 local terms energy: -171.924973 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -353.052214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.052214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.052214 (E_RNA) where: Base-Base interactions energy: -197.388 where: short stacking energy: -115.322 Base-Backbone interact. energy: -0.649 local terms energy: -155.015586 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -14.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -210.170024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.170024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.170024 (E_RNA) where: Base-Base interactions energy: -93.479 where: short stacking energy: -80.963 Base-Backbone interact. energy: 0.162 local terms energy: -116.852545 where: bonds (distance) C4'-P energy: -39.967 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: 10.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -817.088203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.088203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.088203 (E_RNA) where: Base-Base interactions energy: -572.217 where: short stacking energy: -244.792 Base-Backbone interact. energy: 0.600 local terms energy: -245.471795 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -52.812 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -68.547 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: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -791.081076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.081076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.081076 (E_RNA) where: Base-Base interactions energy: -556.861 where: short stacking energy: -220.949 Base-Backbone interact. energy: -0.302 local terms energy: -233.918223 where: bonds (distance) C4'-P energy: -44.181 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -31.279 tors. eta vs tors. theta energy: -63.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -733.070366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.070366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.070366 (E_RNA) where: Base-Base interactions energy: -510.129 where: short stacking energy: -225.481 Base-Backbone interact. energy: -0.408 local terms energy: -222.533588 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -63.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -695.208353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.208353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.208353 (E_RNA) where: Base-Base interactions energy: -477.842 where: short stacking energy: -204.610 Base-Backbone interact. energy: -1.500 local terms energy: -215.866733 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -52.492 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -61.130 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: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -607.171167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.171167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.171167 (E_RNA) where: Base-Base interactions energy: -386.071 where: short stacking energy: -176.248 Base-Backbone interact. energy: 0.769 local terms energy: -221.868984 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -35.304 tors. eta vs tors. theta energy: -53.357 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: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -567.742580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.742580 (E_RNA) where: Base-Base interactions energy: -395.079 where: short stacking energy: -159.148 Base-Backbone interact. energy: -1.591 local terms energy: -171.072945 where: bonds (distance) C4'-P energy: -36.677 bonds (distance) P-C4' energy: -36.634 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -29.765 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: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -623.648784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.648784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.648784 (E_RNA) where: Base-Base interactions energy: -439.515 where: short stacking energy: -171.136 Base-Backbone interact. energy: -0.811 local terms energy: -183.323091 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -407.348337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.348337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.348337 (E_RNA) where: Base-Base interactions energy: -269.674 where: short stacking energy: -119.543 Base-Backbone interact. energy: 4.767 local terms energy: -142.441261 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -39.779 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -15.974 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: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -351.948428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.948428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.948428 (E_RNA) where: Base-Base interactions energy: -213.283 where: short stacking energy: -108.199 Base-Backbone interact. energy: 0.400 local terms energy: -139.065143 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -16.056 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: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -209.398779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.398779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.398779 (E_RNA) where: Base-Base interactions energy: -71.644 where: short stacking energy: -66.647 Base-Backbone interact. energy: 2.989 local terms energy: -140.743798 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -3.193 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: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -831.710593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.710593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.710593 (E_RNA) where: Base-Base interactions energy: -576.440 where: short stacking energy: -254.806 Base-Backbone interact. energy: -0.809 local terms energy: -254.461399 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -74.559 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -786.799839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.799839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.799839 (E_RNA) where: Base-Base interactions energy: -560.695 where: short stacking energy: -226.421 Base-Backbone interact. energy: -0.630 local terms energy: -225.474494 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -37.202 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -36.177 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: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -696.931239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.931239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.931239 (E_RNA) where: Base-Base interactions energy: -464.203 where: short stacking energy: -201.263 Base-Backbone interact. energy: 0.064 local terms energy: -232.792219 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -62.833 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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -700.476696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.476696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.476696 (E_RNA) where: Base-Base interactions energy: -474.917 where: short stacking energy: -222.722 Base-Backbone interact. energy: -0.011 local terms energy: -225.548502 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -47.916 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -59.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -592.434243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.434243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434243 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.193 local terms energy: -187.593181 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -31.781 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: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -604.180483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.180483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.180483 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -185.752 Base-Backbone interact. energy: -0.544 local terms energy: -219.026172 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -45.676 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -54.474 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -602.011759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.011759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.011759 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -165.659 Base-Backbone interact. energy: -1.194 local terms energy: -176.601761 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -45.813 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -33.038 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: 8 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -436.792255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.792255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.792255 (E_RNA) where: Base-Base interactions energy: -262.428 where: short stacking energy: -125.497 Base-Backbone interact. energy: 4.334 local terms energy: -178.697774 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -40.016 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -25.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -347.133471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.133471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.133471 (E_RNA) where: Base-Base interactions energy: -196.688 where: short stacking energy: -86.512 Base-Backbone interact. energy: 3.417 local terms energy: -153.863158 where: bonds (distance) C4'-P energy: -37.653 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -201.186120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.186120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.186120 (E_RNA) where: Base-Base interactions energy: -73.677 where: short stacking energy: -67.573 Base-Backbone interact. energy: -1.127 local terms energy: -126.381378 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -4.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -800.910219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.910219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.910219 (E_RNA) where: Base-Base interactions energy: -560.833 where: short stacking energy: -228.775 Base-Backbone interact. energy: -0.717 local terms energy: -239.360649 where: bonds (distance) C4'-P energy: -40.731 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -72.833 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: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -785.579090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.579090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.579090 (E_RNA) where: Base-Base interactions energy: -554.497 where: short stacking energy: -210.619 Base-Backbone interact. energy: 0.109 local terms energy: -231.190820 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -61.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -723.289019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.289019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.289019 (E_RNA) where: Base-Base interactions energy: -500.509 where: short stacking energy: -209.367 Base-Backbone interact. energy: -0.737 local terms energy: -222.042637 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -53.652 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: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -730.303085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.303085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.303085 (E_RNA) where: Base-Base interactions energy: -508.968 where: short stacking energy: -206.731 Base-Backbone interact. energy: -0.378 local terms energy: -220.957814 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -68.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -589.624632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.624632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.624632 (E_RNA) where: Base-Base interactions energy: -398.283 where: short stacking energy: -186.986 Base-Backbone interact. energy: 0.203 local terms energy: -191.545302 where: bonds (distance) C4'-P energy: -35.894 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -40.420 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -620.266685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.266685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.266685 (E_RNA) where: Base-Base interactions energy: -406.793 where: short stacking energy: -185.474 Base-Backbone interact. energy: -1.409 local terms energy: -212.064909 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -53.228 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -597.667191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.667191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.667191 (E_RNA) where: Base-Base interactions energy: -401.850 where: short stacking energy: -173.331 Base-Backbone interact. energy: -0.568 local terms energy: -195.249165 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -430.658658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.658658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.658658 (E_RNA) where: Base-Base interactions energy: -264.908 where: short stacking energy: -134.936 Base-Backbone interact. energy: 0.012 local terms energy: -165.762899 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -37.280 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -28.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -412.955319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.955319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.955319 (E_RNA) where: Base-Base interactions energy: -270.332 where: short stacking energy: -114.081 Base-Backbone interact. energy: -0.631 local terms energy: -141.991632 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -230.749648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.749648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.749648 (E_RNA) where: Base-Base interactions energy: -90.912 where: short stacking energy: -76.639 Base-Backbone interact. energy: -1.113 local terms energy: -138.725446 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: 4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -804.224779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.224779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.224779 (E_RNA) where: Base-Base interactions energy: -554.710 where: short stacking energy: -235.961 Base-Backbone interact. energy: 0.264 local terms energy: -249.779068 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -49.944 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -69.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -772.719733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.719733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.719733 (E_RNA) where: Base-Base interactions energy: -528.440 where: short stacking energy: -239.210 Base-Backbone interact. energy: -1.049 local terms energy: -243.230409 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -47.526 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -769.943002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.943002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.943002 (E_RNA) where: Base-Base interactions energy: -550.791 where: short stacking energy: -230.469 Base-Backbone interact. energy: -0.895 local terms energy: -218.256928 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -46.317 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -65.566 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: 336 Temperature: 1.050000 Total energy: -690.330704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.330704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.330704 (E_RNA) where: Base-Base interactions energy: -457.752 where: short stacking energy: -197.710 Base-Backbone interact. energy: -1.907 local terms energy: -230.671940 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -682.612454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.612454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.612454 (E_RNA) where: Base-Base interactions energy: -452.546 where: short stacking energy: -204.380 Base-Backbone interact. energy: -1.082 local terms energy: -228.984729 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -52.100 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -62.355 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: 6, replica: 10 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -558.248205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248205 (E_RNA) where: Base-Base interactions energy: -372.429 where: short stacking energy: -163.422 Base-Backbone interact. energy: 1.875 local terms energy: -187.693319 where: bonds (distance) C4'-P energy: -35.503 bonds (distance) P-C4' energy: -45.879 flat angles C4'-P-C4' energy: -40.052 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -641.400423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.400423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.400423 (E_RNA) where: Base-Base interactions energy: -446.651 where: short stacking energy: -187.897 Base-Backbone interact. energy: 2.515 local terms energy: -197.263986 where: bonds (distance) C4'-P energy: -40.946 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -44.737 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: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -417.892318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.892318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.892318 (E_RNA) where: Base-Base interactions energy: -251.028 where: short stacking energy: -122.059 Base-Backbone interact. energy: -0.541 local terms energy: -166.323617 where: bonds (distance) C4'-P energy: -32.698 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -451.517355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.517355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.517355 (E_RNA) where: Base-Base interactions energy: -295.507 where: short stacking energy: -128.275 Base-Backbone interact. energy: 0.555 local terms energy: -156.564704 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -35.927 flat angles C4'-P-C4' energy: -48.715 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -14.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -227.813592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.813592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.813592 (E_RNA) where: Base-Base interactions energy: -96.520 where: short stacking energy: -81.773 Base-Backbone interact. energy: -0.926 local terms energy: -130.367967 where: bonds (distance) C4'-P energy: -43.786 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -821.790362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.790362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.790362 (E_RNA) where: Base-Base interactions energy: -566.519 where: short stacking energy: -234.701 Base-Backbone interact. energy: -1.079 local terms energy: -254.191913 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -49.275 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -30.826 tors. eta vs tors. theta energy: -73.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -771.064155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.064155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.064155 (E_RNA) where: Base-Base interactions energy: -530.325 where: short stacking energy: -223.678 Base-Backbone interact. energy: -0.053 local terms energy: -240.686115 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -761.036613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.036613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.036613 (E_RNA) where: Base-Base interactions energy: -522.994 where: short stacking energy: -208.003 Base-Backbone interact. energy: -1.036 local terms energy: -237.006725 where: bonds (distance) C4'-P energy: -47.353 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -68.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -720.138729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.138729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.138729 (E_RNA) where: Base-Base interactions energy: -498.662 where: short stacking energy: -205.063 Base-Backbone interact. energy: -0.944 local terms energy: -220.532995 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -680.391155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.391155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.391155 (E_RNA) where: Base-Base interactions energy: -468.171 where: short stacking energy: -191.074 Base-Backbone interact. energy: -0.412 local terms energy: -211.807722 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -33.849 flat angles C4'-P-C4' energy: -50.524 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -645.730235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.730235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.730235 (E_RNA) where: Base-Base interactions energy: -437.014 where: short stacking energy: -177.059 Base-Backbone interact. energy: -0.546 local terms energy: -208.170250 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -47.597 flat angles P-C4'-P energy: -33.290 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: 7, replica: 10 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -560.107746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.107746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107746 (E_RNA) where: Base-Base interactions energy: -371.691 where: short stacking energy: -147.432 Base-Backbone interact. energy: 0.617 local terms energy: -189.033963 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -42.741 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -31.687 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -499.534286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.534286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.534286 (E_RNA) where: Base-Base interactions energy: -324.235 where: short stacking energy: -157.539 Base-Backbone interact. energy: 0.047 local terms energy: -175.346451 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -45.470 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -398.605103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.605103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.605103 (E_RNA) where: Base-Base interactions energy: -231.832 where: short stacking energy: -105.852 Base-Backbone interact. energy: -1.089 local terms energy: -165.683650 where: bonds (distance) C4'-P energy: -42.045 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -205.566463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.566463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.566463 (E_RNA) where: Base-Base interactions energy: -87.863 where: short stacking energy: -57.589 Base-Backbone interact. energy: -0.608 local terms energy: -117.095438 where: bonds (distance) C4'-P energy: -37.498 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: 4.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -820.409688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.409688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.409688 (E_RNA) where: Base-Base interactions energy: -574.204 where: short stacking energy: -237.928 Base-Backbone interact. energy: -0.571 local terms energy: -245.634959 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -71.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -798.049421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.049421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.049421 (E_RNA) where: Base-Base interactions energy: -561.951 where: short stacking energy: -241.732 Base-Backbone interact. energy: -0.455 local terms energy: -235.643541 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -73.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -764.201817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.201817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.201817 (E_RNA) where: Base-Base interactions energy: -539.554 where: short stacking energy: -223.036 Base-Backbone interact. energy: -1.670 local terms energy: -222.977480 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -66.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -722.325742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.325742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.325742 (E_RNA) where: Base-Base interactions energy: -506.871 where: short stacking energy: -186.876 Base-Backbone interact. energy: -0.872 local terms energy: -214.582699 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -52.916 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -656.641974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.641974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.641974 (E_RNA) where: Base-Base interactions energy: -456.453 where: short stacking energy: -190.902 Base-Backbone interact. energy: -1.140 local terms energy: -199.049070 where: bonds (distance) C4'-P energy: -39.197 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -44.196 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: 338 Temperature: 1.150000 Total energy: -643.596895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.596895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.596895 (E_RNA) where: Base-Base interactions energy: -445.282 where: short stacking energy: -189.157 Base-Backbone interact. energy: -1.318 local terms energy: -196.996800 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -25.903 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -503.070294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.070294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.070294 (E_RNA) where: Base-Base interactions energy: -342.605 where: short stacking energy: -153.578 Base-Backbone interact. energy: -2.059 local terms energy: -158.405494 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -39.076 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -560.353596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.353596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353596 (E_RNA) where: Base-Base interactions energy: -372.145 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.339 local terms energy: -187.869874 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -43.174 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -41.489 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: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -295.547544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.547544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.547544 (E_RNA) where: Base-Base interactions energy: -162.689 where: short stacking energy: -71.032 Base-Backbone interact. energy: -2.485 local terms energy: -130.373896 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -224.275867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.275867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.275867 (E_RNA) where: Base-Base interactions energy: -105.510 where: short stacking energy: -71.444 Base-Backbone interact. energy: -2.189 local terms energy: -116.577407 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -37.485 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -823.449175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.449175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.449175 (E_RNA) where: Base-Base interactions energy: -574.285 where: short stacking energy: -249.005 Base-Backbone interact. energy: -0.150 local terms energy: -249.013574 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -52.776 flat angles C4'-P-C4' energy: -47.646 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -69.902 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: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -757.896007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.896007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.896007 (E_RNA) where: Base-Base interactions energy: -530.373 where: short stacking energy: -227.450 Base-Backbone interact. energy: -0.908 local terms energy: -226.614197 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -67.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -769.405102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.405102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.405102 (E_RNA) where: Base-Base interactions energy: -544.784 where: short stacking energy: -232.161 Base-Backbone interact. energy: -0.833 local terms energy: -223.788805 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -62.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -703.144506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.144506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.144506 (E_RNA) where: Base-Base interactions energy: -485.429 where: short stacking energy: -194.382 Base-Backbone interact. energy: -0.827 local terms energy: -216.889161 where: bonds (distance) C4'-P energy: -43.682 bonds (distance) P-C4' energy: -38.649 flat angles C4'-P-C4' energy: -44.503 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -55.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -656.478126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.478126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.478126 (E_RNA) where: Base-Base interactions energy: -454.825 where: short stacking energy: -198.497 Base-Backbone interact. energy: -2.148 local terms energy: -199.505137 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -636.006544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.006544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.006544 (E_RNA) where: Base-Base interactions energy: -437.405 where: short stacking energy: -174.758 Base-Backbone interact. energy: -0.403 local terms energy: -198.198472 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -50.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -540.705721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.705721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.705721 (E_RNA) where: Base-Base interactions energy: -350.627 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.413 local terms energy: -189.665444 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -46.342 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -41.282 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: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -555.014614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.014614 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.595 local terms energy: -171.930719 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -279.657321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.657321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.657321 (E_RNA) where: Base-Base interactions energy: -136.126 where: short stacking energy: -81.865 Base-Backbone interact. energy: 0.009 local terms energy: -143.540349 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -201.204065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.204065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.204065 (E_RNA) where: Base-Base interactions energy: -63.136 where: short stacking energy: -56.200 Base-Backbone interact. energy: 0.608 local terms energy: -138.676565 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -48.999 flat angles C4'-P-C4' energy: -41.368 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: 6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -816.720757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.720757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.720757 (E_RNA) where: Base-Base interactions energy: -570.469 where: short stacking energy: -241.268 Base-Backbone interact. energy: -0.599 local terms energy: -245.652886 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -73.060 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: 340 Temperature: 0.950000 Total energy: -770.178748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.178748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.178748 (E_RNA) where: Base-Base interactions energy: -538.992 where: short stacking energy: -218.242 Base-Backbone interact. energy: -0.572 local terms energy: -230.614780 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -47.909 flat angles P-C4'-P energy: -38.819 tors. eta vs tors. theta energy: -66.638 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: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -747.507902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.507902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.507902 (E_RNA) where: Base-Base interactions energy: -512.552 where: short stacking energy: -219.080 Base-Backbone interact. energy: 1.441 local terms energy: -236.397084 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -70.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -685.775345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.775345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.775345 (E_RNA) where: Base-Base interactions energy: -475.951 where: short stacking energy: -187.965 Base-Backbone interact. energy: 0.646 local terms energy: -210.470211 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -48.022 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -46.216 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: 4 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -658.521258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.521258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.521258 (E_RNA) where: Base-Base interactions energy: -455.398 where: short stacking energy: -202.655 Base-Backbone interact. energy: -1.318 local terms energy: -201.805875 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -52.460 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -645.313342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.313342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.313342 (E_RNA) where: Base-Base interactions energy: -441.879 where: short stacking energy: -179.965 Base-Backbone interact. energy: -1.295 local terms energy: -202.140160 where: bonds (distance) C4'-P energy: -36.657 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -41.313 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: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -531.421050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.421050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.421050 (E_RNA) where: Base-Base interactions energy: -344.411 where: short stacking energy: -179.192 Base-Backbone interact. energy: 0.968 local terms energy: -187.978613 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -50.096 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: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -516.087956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.087956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.087956 (E_RNA) where: Base-Base interactions energy: -340.803 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.425 local terms energy: -174.859982 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -32.902 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: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -268.490255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.490255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.490255 (E_RNA) where: Base-Base interactions energy: -126.887 where: short stacking energy: -67.200 Base-Backbone interact. energy: -0.609 local terms energy: -140.993581 where: bonds (distance) C4'-P energy: -37.844 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -244.394387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.394387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.394387 (E_RNA) where: Base-Base interactions energy: -103.093 where: short stacking energy: -80.035 Base-Backbone interact. energy: 1.414 local terms energy: -142.714952 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -810.745747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.745747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.745747 (E_RNA) where: Base-Base interactions energy: -561.447 where: short stacking energy: -246.141 Base-Backbone interact. energy: -0.169 local terms energy: -249.130151 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -50.945 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -69.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -769.984150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.984150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.984150 (E_RNA) where: Base-Base interactions energy: -527.503 where: short stacking energy: -224.124 Base-Backbone interact. energy: -0.337 local terms energy: -242.144859 where: bonds (distance) C4'-P energy: -43.874 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -55.286 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -66.662 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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -751.095766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.095766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.095766 (E_RNA) where: Base-Base interactions energy: -527.197 where: short stacking energy: -231.031 Base-Backbone interact. energy: 0.119 local terms energy: -224.018362 where: bonds (distance) C4'-P energy: -38.380 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -689.073338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.073338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.073338 (E_RNA) where: Base-Base interactions energy: -458.445 where: short stacking energy: -190.475 Base-Backbone interact. energy: -2.614 local terms energy: -228.014299 where: bonds (distance) C4'-P energy: -46.972 bonds (distance) P-C4' energy: -44.146 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -57.918 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -669.969194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.969194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.969194 (E_RNA) where: Base-Base interactions energy: -453.393 where: short stacking energy: -204.421 Base-Backbone interact. energy: -0.747 local terms energy: -215.828992 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -63.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -636.815828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.815828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.815828 (E_RNA) where: Base-Base interactions energy: -451.846 where: short stacking energy: -183.000 Base-Backbone interact. energy: -0.559 local terms energy: -184.410672 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -42.844 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -551.647836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.647836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647836 (E_RNA) where: Base-Base interactions energy: -354.661 where: short stacking energy: -169.497 Base-Backbone interact. energy: -0.763 local terms energy: -196.223034 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -43.230 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -491.420141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.420141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.420141 (E_RNA) where: Base-Base interactions energy: -331.061 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.535 local terms energy: -159.824279 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -40.222 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -21.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -277.404638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.404638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.404638 (E_RNA) where: Base-Base interactions energy: -145.576 where: short stacking energy: -102.155 Base-Backbone interact. energy: -0.513 local terms energy: -131.315229 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -214.734450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.734450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.734450 (E_RNA) where: Base-Base interactions energy: -89.874 where: short stacking energy: -54.819 Base-Backbone interact. energy: 1.060 local terms energy: -125.921037 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -40.268 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: 0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -822.208748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.208748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.208748 (E_RNA) where: Base-Base interactions energy: -580.753 where: short stacking energy: -253.679 Base-Backbone interact. energy: -0.169 local terms energy: -241.287638 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -74.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -770.117337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.117337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.117337 (E_RNA) where: Base-Base interactions energy: -526.786 where: short stacking energy: -227.914 Base-Backbone interact. energy: -0.211 local terms energy: -243.120593 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -58.392 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -60.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -745.998177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.998177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.998177 (E_RNA) where: Base-Base interactions energy: -507.663 where: short stacking energy: -202.979 Base-Backbone interact. energy: -0.637 local terms energy: -237.697393 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -64.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -716.651875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.651875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.651875 (E_RNA) where: Base-Base interactions energy: -485.036 where: short stacking energy: -202.497 Base-Backbone interact. energy: -2.690 local terms energy: -228.926545 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -51.839 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -62.560 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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -623.555038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.555038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.555038 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -178.534 Base-Backbone interact. energy: -3.005 local terms energy: -200.582240 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -50.034 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -28.856 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -612.301331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.301331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.301331 (E_RNA) where: Base-Base interactions energy: -406.161 where: short stacking energy: -182.756 Base-Backbone interact. energy: 0.996 local terms energy: -207.136282 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -30.394 tors. eta vs tors. theta energy: -50.843 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: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -535.401971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.401971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.401971 (E_RNA) where: Base-Base interactions energy: -357.115 where: short stacking energy: -162.973 Base-Backbone interact. energy: 0.414 local terms energy: -178.700960 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -36.277 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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -498.838316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.838316 (E_RNA) where: Base-Base interactions energy: -323.997 where: short stacking energy: -149.191 Base-Backbone interact. energy: 0.580 local terms energy: -175.422111 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -277.590374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.590374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.590374 (E_RNA) where: Base-Base interactions energy: -128.822 where: short stacking energy: -80.327 Base-Backbone interact. energy: -0.416 local terms energy: -148.352312 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -225.334400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.334400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.334400 (E_RNA) where: Base-Base interactions energy: -95.475 where: short stacking energy: -58.945 Base-Backbone interact. energy: -0.681 local terms energy: -129.178312 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -37.133 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: 3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -808.347564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.347564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.347564 (E_RNA) where: Base-Base interactions energy: -563.546 where: short stacking energy: -244.194 Base-Backbone interact. energy: -1.506 local terms energy: -243.295383 where: bonds (distance) C4'-P energy: -44.918 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -69.185 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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -785.880071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.880071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.880071 (E_RNA) where: Base-Base interactions energy: -532.643 where: short stacking energy: -226.315 Base-Backbone interact. energy: -1.318 local terms energy: -251.919392 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -53.116 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -744.297330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.297330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.297330 (E_RNA) where: Base-Base interactions energy: -509.317 where: short stacking energy: -221.564 Base-Backbone interact. energy: -0.672 local terms energy: -234.308733 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -37.780 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -708.956908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.956908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.956908 (E_RNA) where: Base-Base interactions energy: -474.289 where: short stacking energy: -191.188 Base-Backbone interact. energy: -2.065 local terms energy: -232.602001 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -54.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -636.204340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.204340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.204340 (E_RNA) where: Base-Base interactions energy: -434.479 where: short stacking energy: -168.758 Base-Backbone interact. energy: -1.947 local terms energy: -199.778402 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -41.738 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -37.768 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -642.980828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.980828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.980828 (E_RNA) where: Base-Base interactions energy: -430.843 where: short stacking energy: -177.204 Base-Backbone interact. energy: -0.538 local terms energy: -211.600294 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -48.058 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -561.768060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.768060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.768060 (E_RNA) where: Base-Base interactions energy: -372.101 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.733 local terms energy: -188.934345 where: bonds (distance) C4'-P energy: -37.645 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -41.581 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -509.345656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.345656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.345656 (E_RNA) where: Base-Base interactions energy: -311.255 where: short stacking energy: -144.817 Base-Backbone interact. energy: -1.390 local terms energy: -196.700553 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -52.094 flat angles C4'-P-C4' energy: -42.327 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -34.491 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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -308.609505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.609505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.609505 (E_RNA) where: Base-Base interactions energy: -153.987 where: short stacking energy: -99.261 Base-Backbone interact. energy: -0.285 local terms energy: -154.337790 where: bonds (distance) C4'-P energy: -44.703 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -4.361 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: 343 Temperature: 1.350000 Total energy: -273.747157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.747157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.747157 (E_RNA) where: Base-Base interactions energy: -136.074 where: short stacking energy: -79.364 Base-Backbone interact. energy: -1.306 local terms energy: -136.367148 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -806.035985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.035985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.035985 (E_RNA) where: Base-Base interactions energy: -558.201 where: short stacking energy: -239.200 Base-Backbone interact. energy: -0.156 local terms energy: -247.678744 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -52.738 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -71.180 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -791.248322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.248322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.248322 (E_RNA) where: Base-Base interactions energy: -555.659 where: short stacking energy: -238.371 Base-Backbone interact. energy: -0.665 local terms energy: -234.924228 where: bonds (distance) C4'-P energy: -46.781 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -737.993129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.993129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.993129 (E_RNA) where: Base-Base interactions energy: -506.397 where: short stacking energy: -220.017 Base-Backbone interact. energy: -1.197 local terms energy: -230.399635 where: bonds (distance) C4'-P energy: -47.212 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -65.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -714.804003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.804003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.804003 (E_RNA) where: Base-Base interactions energy: -499.332 where: short stacking energy: -214.526 Base-Backbone interact. energy: 0.163 local terms energy: -215.635199 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -52.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -673.898649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.898649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.898649 (E_RNA) where: Base-Base interactions energy: -457.070 where: short stacking energy: -195.793 Base-Backbone interact. energy: 1.539 local terms energy: -218.367786 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -49.507 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -58.544 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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -559.772862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.772862 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.844 local terms energy: -156.057218 where: bonds (distance) C4'-P energy: -42.161 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -38.614 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -24.416 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -538.607568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.607568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.607568 (E_RNA) where: Base-Base interactions energy: -348.363 where: short stacking energy: -157.070 Base-Backbone interact. energy: -0.346 local terms energy: -189.898373 where: bonds (distance) C4'-P energy: -41.948 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -32.160 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: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -502.243902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.243902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.243902 (E_RNA) where: Base-Base interactions energy: -314.375 where: short stacking energy: -133.184 Base-Backbone interact. energy: -0.646 local terms energy: -187.223277 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -35.472 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -26.906 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: 344 Temperature: 1.300000 Total energy: -308.220996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.220996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.220996 (E_RNA) where: Base-Base interactions energy: -156.531 where: short stacking energy: -87.807 Base-Backbone interact. energy: -0.008 local terms energy: -151.681976 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -282.935503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.935503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.935503 (E_RNA) where: Base-Base interactions energy: -163.319 where: short stacking energy: -79.929 Base-Backbone interact. energy: 0.088 local terms energy: -119.705086 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -811.646272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.646272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.646272 (E_RNA) where: Base-Base interactions energy: -558.739 where: short stacking energy: -234.675 Base-Backbone interact. energy: -0.743 local terms energy: -252.164981 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -51.523 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -73.288 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: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -771.647259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.647259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.647259 (E_RNA) where: Base-Base interactions energy: -543.311 where: short stacking energy: -232.069 Base-Backbone interact. energy: -0.102 local terms energy: -228.233857 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -42.985 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -69.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -741.141057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.141057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.141057 (E_RNA) where: Base-Base interactions energy: -525.617 where: short stacking energy: -218.721 Base-Backbone interact. energy: -2.009 local terms energy: -213.514916 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -48.978 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -22.389 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -734.223758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.223758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.223758 (E_RNA) where: Base-Base interactions energy: -520.027 where: short stacking energy: -187.952 Base-Backbone interact. energy: 4.701 local terms energy: -218.897988 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -43.867 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -57.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -654.977860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.977860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.977860 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -174.352 Base-Backbone interact. energy: 1.788 local terms energy: -221.829547 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -49.431 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -582.145184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.145184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.145184 (E_RNA) where: Base-Base interactions energy: -376.056 where: short stacking energy: -172.996 Base-Backbone interact. energy: -0.527 local terms energy: -205.561767 where: bonds (distance) C4'-P energy: -51.385 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -41.486 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: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -538.966032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.966032 (E_RNA) where: Base-Base interactions energy: -355.409 where: short stacking energy: -156.338 Base-Backbone interact. energy: -1.262 local terms energy: -182.294854 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -38.912 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -519.346566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.346566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.346566 (E_RNA) where: Base-Base interactions energy: -334.845 where: short stacking energy: -140.616 Base-Backbone interact. energy: 0.265 local terms energy: -184.766575 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -36.932 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -29.190 tors. eta vs tors. theta energy: -33.125 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: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -301.910439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.910439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.910439 (E_RNA) where: Base-Base interactions energy: -154.066 where: short stacking energy: -94.797 Base-Backbone interact. energy: 0.979 local terms energy: -148.823747 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -6.116 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: 9 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -285.552436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.552436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.552436 (E_RNA) where: Base-Base interactions energy: -167.926 where: short stacking energy: -93.810 Base-Backbone interact. energy: -0.589 local terms energy: -117.037128 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: 0.740 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: 346 Temperature: 0.900000 Total energy: -820.710337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.710337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.710337 (E_RNA) where: Base-Base interactions energy: -563.220 where: short stacking energy: -249.195 Base-Backbone interact. energy: 0.215 local terms energy: -257.705857 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -47.789 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -78.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -780.296923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.296923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.296923 (E_RNA) where: Base-Base interactions energy: -546.380 where: short stacking energy: -223.404 Base-Backbone interact. energy: -0.180 local terms energy: -233.736888 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -28.412 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -757.183246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.183246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.183246 (E_RNA) where: Base-Base interactions energy: -507.716 where: short stacking energy: -210.189 Base-Backbone interact. energy: -0.715 local terms energy: -248.752330 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -55.379 flat angles C4'-P-C4' energy: -53.502 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -64.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -712.879851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.879851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.879851 (E_RNA) where: Base-Base interactions energy: -487.163 where: short stacking energy: -197.408 Base-Backbone interact. energy: 2.960 local terms energy: -228.676404 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -35.156 tors. eta vs tors. theta energy: -52.709 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -586.009999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.009999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.009999 (E_RNA) where: Base-Base interactions energy: -388.060 where: short stacking energy: -171.085 Base-Backbone interact. energy: -1.962 local terms energy: -195.988841 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -39.768 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: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -605.076569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.076569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.076569 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -173.944 Base-Backbone interact. energy: 0.832 local terms energy: -194.872697 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -53.423 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -535.065803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.065803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.065803 (E_RNA) where: Base-Base interactions energy: -352.323 where: short stacking energy: -163.711 Base-Backbone interact. energy: 0.790 local terms energy: -183.532365 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -39.216 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: 8, replica: 2 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -500.662297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.662297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.662297 (E_RNA) where: Base-Base interactions energy: -333.552 where: short stacking energy: -138.791 Base-Backbone interact. energy: -1.942 local terms energy: -165.168614 where: bonds (distance) C4'-P energy: -33.803 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -24.702 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: 9, replica: 9 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -322.800517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.800517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.800517 (E_RNA) where: Base-Base interactions energy: -184.819 where: short stacking energy: -88.236 Base-Backbone interact. energy: 1.131 local terms energy: -139.112653 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -282.842056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.842056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.842056 (E_RNA) where: Base-Base interactions energy: -158.191 where: short stacking energy: -74.415 Base-Backbone interact. energy: 0.351 local terms energy: -125.002402 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -17.881 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -820.554439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.554439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.554439 (E_RNA) where: Base-Base interactions energy: -563.059 where: short stacking energy: -246.733 Base-Backbone interact. energy: -1.654 local terms energy: -255.841414 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -757.904536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.904536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.904536 (E_RNA) where: Base-Base interactions energy: -529.150 where: short stacking energy: -220.805 Base-Backbone interact. energy: -1.272 local terms energy: -227.483022 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -48.990 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -63.719 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: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -760.734449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.734449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.734449 (E_RNA) where: Base-Base interactions energy: -528.229 where: short stacking energy: -220.021 Base-Backbone interact. energy: -2.565 local terms energy: -229.939782 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -45.069 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -62.928 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: 1 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -711.919698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.919698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.919698 (E_RNA) where: Base-Base interactions energy: -512.889 where: short stacking energy: -193.668 Base-Backbone interact. energy: -1.664 local terms energy: -197.367130 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -48.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -604.410423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.410423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.410423 (E_RNA) where: Base-Base interactions energy: -377.765 where: short stacking energy: -181.414 Base-Backbone interact. energy: -0.502 local terms energy: -226.143219 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -61.142 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: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -599.565706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.565706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.565706 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -180.468 Base-Backbone interact. energy: -0.087 local terms energy: -186.951418 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -44.486 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: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -523.984059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.984059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.984059 (E_RNA) where: Base-Base interactions energy: -344.151 where: short stacking energy: -140.624 Base-Backbone interact. energy: -0.606 local terms energy: -179.226735 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -30.659 tors. eta vs tors. theta energy: -31.289 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: 2 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -484.279216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.279216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.279216 (E_RNA) where: Base-Base interactions energy: -324.870 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.677 local terms energy: -158.731802 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -28.040 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: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -297.448824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.448824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.448824 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -74.541 Base-Backbone interact. energy: 0.006 local terms energy: -165.674830 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -300.368039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.368039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.368039 (E_RNA) where: Base-Base interactions energy: -173.271 where: short stacking energy: -92.052 Base-Backbone interact. energy: 1.054 local terms energy: -128.151494 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -12.065 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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -811.260110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.260110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.260110 (E_RNA) where: Base-Base interactions energy: -573.153 where: short stacking energy: -246.170 Base-Backbone interact. energy: 0.400 local terms energy: -238.506533 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -50.476 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -69.391 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: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -773.038852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.038852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.038852 (E_RNA) where: Base-Base interactions energy: -555.731 where: short stacking energy: -228.231 Base-Backbone interact. energy: -1.257 local terms energy: -216.050069 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -750.317667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.317667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.317667 (E_RNA) where: Base-Base interactions energy: -534.192 where: short stacking energy: -213.813 Base-Backbone interact. energy: -2.151 local terms energy: -213.974935 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -50.171 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: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -746.487539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.487539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.487539 (E_RNA) where: Base-Base interactions energy: -513.644 where: short stacking energy: -208.497 Base-Backbone interact. energy: -0.722 local terms energy: -232.120984 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -48.569 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -589.424797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.424797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.424797 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -172.203 Base-Backbone interact. energy: -1.787 local terms energy: -212.363237 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -46.544 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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -557.593172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.593172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.593172 (E_RNA) where: Base-Base interactions energy: -372.500 where: short stacking energy: -160.530 Base-Backbone interact. energy: -0.118 local terms energy: -184.974533 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -40.856 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -50.085 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -507.708138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.708138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.708138 (E_RNA) where: Base-Base interactions energy: -321.581 where: short stacking energy: -147.929 Base-Backbone interact. energy: -1.924 local terms energy: -184.202503 where: bonds (distance) C4'-P energy: -34.624 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -37.708 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -36.384 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: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -486.664410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.664410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.664410 (E_RNA) where: Base-Base interactions energy: -309.973 where: short stacking energy: -130.290 Base-Backbone interact. energy: 1.564 local terms energy: -178.256305 where: bonds (distance) C4'-P energy: -35.979 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -311.862185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.862185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.862185 (E_RNA) where: Base-Base interactions energy: -177.142 where: short stacking energy: -90.879 Base-Backbone interact. energy: -0.600 local terms energy: -134.120235 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -20.211 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: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -302.880660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.880660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.880660 (E_RNA) where: Base-Base interactions energy: -165.271 where: short stacking energy: -85.892 Base-Backbone interact. energy: -1.020 local terms energy: -136.589087 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -813.204685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.204685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.204685 (E_RNA) where: Base-Base interactions energy: -558.929 where: short stacking energy: -242.255 Base-Backbone interact. energy: -1.063 local terms energy: -253.212132 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -55.685 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -74.340 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: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -766.607147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.607147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.607147 (E_RNA) where: Base-Base interactions energy: -534.650 where: short stacking energy: -215.368 Base-Backbone interact. energy: -0.253 local terms energy: -231.704120 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -58.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -763.417689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.417689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.417689 (E_RNA) where: Base-Base interactions energy: -548.059 where: short stacking energy: -224.696 Base-Backbone interact. energy: -1.450 local terms energy: -213.909665 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -44.550 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -59.436 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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -740.716629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.716629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.716629 (E_RNA) where: Base-Base interactions energy: -510.726 where: short stacking energy: -208.159 Base-Backbone interact. energy: -0.680 local terms energy: -229.310602 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -60.989 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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -609.196476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.196476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.196476 (E_RNA) where: Base-Base interactions energy: -390.472 where: short stacking energy: -178.360 Base-Backbone interact. energy: -2.052 local terms energy: -216.672133 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -58.293 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: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -572.645207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.645207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645207 (E_RNA) where: Base-Base interactions energy: -390.815 where: short stacking energy: -166.095 Base-Backbone interact. energy: -0.052 local terms energy: -181.777966 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -38.715 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -509.696896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.696896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.696896 (E_RNA) where: Base-Base interactions energy: -339.264 where: short stacking energy: -156.643 Base-Backbone interact. energy: -1.888 local terms energy: -168.544422 where: bonds (distance) C4'-P energy: -37.197 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -37.731 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -31.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -506.758437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.758437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.758437 (E_RNA) where: Base-Base interactions energy: -341.934 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.894 local terms energy: -163.930203 where: bonds (distance) C4'-P energy: -48.555 bonds (distance) P-C4' energy: -38.031 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -25.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -313.799652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.799652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.799652 (E_RNA) where: Base-Base interactions energy: -163.580 where: short stacking energy: -76.189 Base-Backbone interact. energy: 2.536 local terms energy: -152.755113 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -22.165 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: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -205.365532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.365532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.365532 (E_RNA) where: Base-Base interactions energy: -83.446 where: short stacking energy: -74.894 Base-Backbone interact. energy: 1.504 local terms energy: -123.422793 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -39.451 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: 7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -818.354789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.354789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.354789 (E_RNA) where: Base-Base interactions energy: -566.605 where: short stacking energy: -241.351 Base-Backbone interact. energy: -2.093 local terms energy: -249.657097 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -49.516 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -757.742872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.742872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.742872 (E_RNA) where: Base-Base interactions energy: -522.982 where: short stacking energy: -209.833 Base-Backbone interact. energy: -1.758 local terms energy: -233.002422 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -46.393 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -64.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -750.058117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.058117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.058117 (E_RNA) where: Base-Base interactions energy: -520.038 where: short stacking energy: -213.309 Base-Backbone interact. energy: -0.909 local terms energy: -229.111169 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -50.054 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -59.906 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: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -696.769114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.769114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.769114 (E_RNA) where: Base-Base interactions energy: -492.989 where: short stacking energy: -184.440 Base-Backbone interact. energy: -1.059 local terms energy: -202.720817 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -35.398 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -605.404506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.404506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.404506 (E_RNA) where: Base-Base interactions energy: -388.992 where: short stacking energy: -181.283 Base-Backbone interact. energy: 0.009 local terms energy: -216.421858 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -51.545 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -50.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -558.011778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.011778 (E_RNA) where: Base-Base interactions energy: -368.373 where: short stacking energy: -155.089 Base-Backbone interact. energy: 0.062 local terms energy: -189.700384 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -38.771 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -536.984911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.984911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.984911 (E_RNA) where: Base-Base interactions energy: -355.832 where: short stacking energy: -139.824 Base-Backbone interact. energy: -2.143 local terms energy: -179.010003 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -487.290814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.290814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.290814 (E_RNA) where: Base-Base interactions energy: -323.552 where: short stacking energy: -151.581 Base-Backbone interact. energy: -0.116 local terms energy: -163.623259 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -47.796 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -29.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -327.662052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.662052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.662052 (E_RNA) where: Base-Base interactions energy: -176.219 where: short stacking energy: -96.894 Base-Backbone interact. energy: -1.520 local terms energy: -149.922633 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -48.426 flat angles C4'-P-C4' energy: -36.895 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -10.143 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: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -246.323646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.323646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.323646 (E_RNA) where: Base-Base interactions energy: -100.649 where: short stacking energy: -61.562 Base-Backbone interact. energy: -1.721 local terms energy: -143.953146 where: bonds (distance) C4'-P energy: -36.802 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -807.775217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.775217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.775217 (E_RNA) where: Base-Base interactions energy: -561.654 where: short stacking energy: -235.057 Base-Backbone interact. energy: 0.923 local terms energy: -247.044073 where: bonds (distance) C4'-P energy: -43.458 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -54.575 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -770.507111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.507111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.507111 (E_RNA) where: Base-Base interactions energy: -534.162 where: short stacking energy: -222.681 Base-Backbone interact. energy: -0.481 local terms energy: -235.863662 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -27.844 tors. eta vs tors. theta energy: -63.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -737.691083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.691083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.691083 (E_RNA) where: Base-Base interactions energy: -516.585 where: short stacking energy: -209.928 Base-Backbone interact. energy: -0.773 local terms energy: -220.333248 where: bonds (distance) C4'-P energy: -33.512 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -60.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -708.210249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.210249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.210249 (E_RNA) where: Base-Base interactions energy: -479.394 where: short stacking energy: -195.281 Base-Backbone interact. energy: -0.438 local terms energy: -228.378661 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -38.953 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -574.782637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.782637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782637 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -175.444 Base-Backbone interact. energy: -1.472 local terms energy: -203.425266 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -46.293 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: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -580.136978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.136978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.136978 (E_RNA) where: Base-Base interactions energy: -384.100 where: short stacking energy: -154.240 Base-Backbone interact. energy: -1.649 local terms energy: -194.388270 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -29.761 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -551.756500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.756500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.756500 (E_RNA) where: Base-Base interactions energy: -363.713 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.510 local terms energy: -187.533954 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -41.842 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -440.942195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.942195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.942195 (E_RNA) where: Base-Base interactions energy: -278.147 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.822 local terms energy: -161.972696 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -13.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -317.504110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.504110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.504110 (E_RNA) where: Base-Base interactions energy: -170.050 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.449 local terms energy: -147.004623 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -37.254 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -10.708 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: 10, replica: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -204.363970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.363970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.363970 (E_RNA) where: Base-Base interactions energy: -96.132 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.905 local terms energy: -107.326619 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: 11.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -828.633890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.633890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.633890 (E_RNA) where: Base-Base interactions energy: -577.123 where: short stacking energy: -250.124 Base-Backbone interact. energy: -0.654 local terms energy: -250.856210 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -45.712 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -75.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -774.274819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.274819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.274819 (E_RNA) where: Base-Base interactions energy: -539.135 where: short stacking energy: -235.525 Base-Backbone interact. energy: 1.032 local terms energy: -236.171943 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -52.298 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -64.268 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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -752.933147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.933147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.933147 (E_RNA) where: Base-Base interactions energy: -517.851 where: short stacking energy: -205.647 Base-Backbone interact. energy: -1.007 local terms energy: -234.075690 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -31.275 tors. eta vs tors. theta energy: -60.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -705.314186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.314186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.314186 (E_RNA) where: Base-Base interactions energy: -499.697 where: short stacking energy: -189.235 Base-Backbone interact. energy: -2.210 local terms energy: -203.407431 where: bonds (distance) C4'-P energy: -38.136 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -54.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -586.270623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.270623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.270623 (E_RNA) where: Base-Base interactions energy: -389.996 where: short stacking energy: -182.506 Base-Backbone interact. energy: -0.269 local terms energy: -196.005596 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -46.777 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: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -551.578833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.578833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.578833 (E_RNA) where: Base-Base interactions energy: -371.360 where: short stacking energy: -157.335 Base-Backbone interact. energy: -1.245 local terms energy: -178.973867 where: bonds (distance) C4'-P energy: -42.820 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -48.718 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -545.505310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.505310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505310 (E_RNA) where: Base-Base interactions energy: -354.640 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.601 local terms energy: -190.264483 where: bonds (distance) C4'-P energy: -46.164 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -483.993674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.993674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.993674 (E_RNA) where: Base-Base interactions energy: -308.083 where: short stacking energy: -142.710 Base-Backbone interact. energy: -1.258 local terms energy: -174.652796 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -38.932 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -28.209 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: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -308.373679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.373679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.373679 (E_RNA) where: Base-Base interactions energy: -164.875 where: short stacking energy: -83.473 Base-Backbone interact. energy: -1.250 local terms energy: -142.248865 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -39.821 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -220.545905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.545905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.545905 (E_RNA) where: Base-Base interactions energy: -90.620 where: short stacking energy: -71.463 Base-Backbone interact. energy: -2.757 local terms energy: -127.169113 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -37.229 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: 1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -806.883009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.883009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.883009 (E_RNA) where: Base-Base interactions energy: -558.561 where: short stacking energy: -235.782 Base-Backbone interact. energy: 0.472 local terms energy: -248.794192 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -49.321 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -73.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -780.848328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.848328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.848328 (E_RNA) where: Base-Base interactions energy: -548.427 where: short stacking energy: -224.886 Base-Backbone interact. energy: -1.192 local terms energy: -231.228835 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -32.551 flat angles C4'-P-C4' energy: -52.106 flat angles P-C4'-P energy: -36.570 tors. eta vs tors. theta energy: -60.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -758.256544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.256544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.256544 (E_RNA) where: Base-Base interactions energy: -535.733 where: short stacking energy: -222.740 Base-Backbone interact. energy: -1.370 local terms energy: -221.153703 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -35.275 flat angles C4'-P-C4' energy: -46.878 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -67.885 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: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -681.276042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.276042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.276042 (E_RNA) where: Base-Base interactions energy: -464.616 where: short stacking energy: -193.967 Base-Backbone interact. energy: -0.381 local terms energy: -216.279358 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -29.010 tors. eta vs tors. theta energy: -55.578 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: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -595.134310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.134310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.134310 (E_RNA) where: Base-Base interactions energy: -396.199 where: short stacking energy: -185.698 Base-Backbone interact. energy: 0.010 local terms energy: -198.946253 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -38.590 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -41.824 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -574.464229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.464229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.464229 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -180.215 Base-Backbone interact. energy: -0.736 local terms energy: -197.382412 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -35.996 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -42.428 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -569.618488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.618488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.618488 (E_RNA) where: Base-Base interactions energy: -383.465 where: short stacking energy: -171.066 Base-Backbone interact. energy: -0.150 local terms energy: -186.004152 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -42.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -511.642902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.642902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.642902 (E_RNA) where: Base-Base interactions energy: -336.352 where: short stacking energy: -138.360 Base-Backbone interact. energy: -0.163 local terms energy: -175.128231 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -33.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -314.440836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.440836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.440836 (E_RNA) where: Base-Base interactions energy: -161.811 where: short stacking energy: -92.779 Base-Backbone interact. energy: -1.673 local terms energy: -150.956746 where: bonds (distance) C4'-P energy: -33.673 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -204.337224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.337224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.337224 (E_RNA) where: Base-Base interactions energy: -72.400 where: short stacking energy: -64.027 Base-Backbone interact. energy: 1.784 local terms energy: -133.721535 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: 6.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -808.717372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.717372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.717372 (E_RNA) where: Base-Base interactions energy: -579.733 where: short stacking energy: -245.306 Base-Backbone interact. energy: -0.669 local terms energy: -228.315637 where: bonds (distance) C4'-P energy: -35.231 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -73.952 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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -798.299634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.299634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.299634 (E_RNA) where: Base-Base interactions energy: -563.105 where: short stacking energy: -230.927 Base-Backbone interact. energy: -1.625 local terms energy: -233.569666 where: bonds (distance) C4'-P energy: -33.919 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -35.168 tors. eta vs tors. theta energy: -64.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -776.161728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.161728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.161728 (E_RNA) where: Base-Base interactions energy: -540.353 where: short stacking energy: -213.060 Base-Backbone interact. energy: 0.300 local terms energy: -236.108976 where: bonds (distance) C4'-P energy: -47.350 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -661.930173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.930173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.930173 (E_RNA) where: Base-Base interactions energy: -467.621 where: short stacking energy: -189.616 Base-Backbone interact. energy: -0.380 local terms energy: -193.929049 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -38.624 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -45.222 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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -593.273355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.273355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.273355 (E_RNA) where: Base-Base interactions energy: -386.333 where: short stacking energy: -166.954 Base-Backbone interact. energy: -0.602 local terms energy: -206.337814 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -572.634930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.634930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.634930 (E_RNA) where: Base-Base interactions energy: -361.796 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.460 local terms energy: -210.379095 where: bonds (distance) C4'-P energy: -44.728 bonds (distance) P-C4' energy: -37.086 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -600.905135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.905135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905135 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -175.642 Base-Backbone interact. energy: 2.876 local terms energy: -180.298438 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -494.089507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.089507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.089507 (E_RNA) where: Base-Base interactions energy: -324.474 where: short stacking energy: -156.952 Base-Backbone interact. energy: -1.877 local terms energy: -167.738762 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -38.475 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -299.191540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.191540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.191540 (E_RNA) where: Base-Base interactions energy: -145.936 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.713 local terms energy: -152.542934 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -40.641 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -12.597 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: 10, replica: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -206.109277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.109277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.109277 (E_RNA) where: Base-Base interactions energy: -75.698 where: short stacking energy: -66.972 Base-Backbone interact. energy: -0.947 local terms energy: -129.464901 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -15.302 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -802.091830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.091830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.091830 (E_RNA) where: Base-Base interactions energy: -559.864 where: short stacking energy: -236.906 Base-Backbone interact. energy: 0.255 local terms energy: -242.483310 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -36.286 tors. eta vs tors. theta energy: -64.957 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: 355 Temperature: 0.950000 Total energy: -767.611162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.611162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.611162 (E_RNA) where: Base-Base interactions energy: -537.024 where: short stacking energy: -228.195 Base-Backbone interact. energy: -0.289 local terms energy: -230.297434 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -65.360 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: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -773.075332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.075332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.075332 (E_RNA) where: Base-Base interactions energy: -553.631 where: short stacking energy: -221.973 Base-Backbone interact. energy: -0.260 local terms energy: -219.184405 where: bonds (distance) C4'-P energy: -36.846 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -62.831 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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -648.458331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.458331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.458331 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -170.282 Base-Backbone interact. energy: -3.059 local terms energy: -205.412721 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -605.668363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.668363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.668363 (E_RNA) where: Base-Base interactions energy: -410.959 where: short stacking energy: -177.583 Base-Backbone interact. energy: -1.722 local terms energy: -192.987030 where: bonds (distance) C4'-P energy: -43.870 bonds (distance) P-C4' energy: -36.938 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -41.316 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -614.378050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.378050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.378050 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -171.090 Base-Backbone interact. energy: -2.345 local terms energy: -196.775020 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -50.719 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -43.104 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: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -550.929296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.929296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.929296 (E_RNA) where: Base-Base interactions energy: -366.206 where: short stacking energy: -160.695 Base-Backbone interact. energy: 1.017 local terms energy: -185.740799 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -40.302 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -479.758468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.758468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.758468 (E_RNA) where: Base-Base interactions energy: -314.691 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.530 local terms energy: -164.537827 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -41.015 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -32.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -296.596559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.596559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.596559 (E_RNA) where: Base-Base interactions energy: -167.950 where: short stacking energy: -98.206 Base-Backbone interact. energy: 4.475 local terms energy: -133.121173 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -4.882 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: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -255.951208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.951208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.951208 (E_RNA) where: Base-Base interactions energy: -107.220 where: short stacking energy: -81.755 Base-Backbone interact. energy: 1.844 local terms energy: -150.574308 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -791.645924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.645924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.645924 (E_RNA) where: Base-Base interactions energy: -554.223 where: short stacking energy: -233.681 Base-Backbone interact. energy: -0.637 local terms energy: -236.786348 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -35.515 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -74.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -773.363885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.363885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.363885 (E_RNA) where: Base-Base interactions energy: -536.639 where: short stacking energy: -241.105 Base-Backbone interact. energy: 1.962 local terms energy: -238.686805 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -54.579 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -73.327 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -753.488740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.488740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.488740 (E_RNA) where: Base-Base interactions energy: -514.609 where: short stacking energy: -229.325 Base-Backbone interact. energy: -0.587 local terms energy: -238.292294 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -30.945 tors. eta vs tors. theta energy: -65.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -646.321563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.321563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.321563 (E_RNA) where: Base-Base interactions energy: -428.715 where: short stacking energy: -168.872 Base-Backbone interact. energy: -1.591 local terms energy: -216.015045 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -627.664808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.664808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.664808 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -200.472 Base-Backbone interact. energy: 1.187 local terms energy: -204.607508 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -53.336 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: 356 Temperature: 1.150000 Total energy: -573.487798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.487798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.487798 (E_RNA) where: Base-Base interactions energy: -365.907 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.320 local terms energy: -207.260856 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -52.302 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -493.701054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.701054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.701054 (E_RNA) where: Base-Base interactions energy: -307.573 where: short stacking energy: -143.851 Base-Backbone interact. energy: -1.497 local terms energy: -184.631082 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -39.288 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -32.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -505.208791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.208791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.208791 (E_RNA) where: Base-Base interactions energy: -329.032 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.154 local terms energy: -176.022722 where: bonds (distance) C4'-P energy: -40.187 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -32.492 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: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -329.856292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.856292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.856292 (E_RNA) where: Base-Base interactions energy: -185.835 where: short stacking energy: -104.516 Base-Backbone interact. energy: 1.548 local terms energy: -145.568849 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -22.347 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: 10, replica: 8 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -198.211121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.211121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.211121 (E_RNA) where: Base-Base interactions energy: -83.748 where: short stacking energy: -69.249 Base-Backbone interact. energy: -0.978 local terms energy: -113.485304 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: 12.290 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: 5 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -799.511158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.511158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.511158 (E_RNA) where: Base-Base interactions energy: -550.502 where: short stacking energy: -235.070 Base-Backbone interact. energy: 0.393 local terms energy: -249.402061 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -54.388 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -72.613 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: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -790.120959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.120959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.120959 (E_RNA) where: Base-Base interactions energy: -545.111 where: short stacking energy: -237.483 Base-Backbone interact. energy: -2.859 local terms energy: -242.151839 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -47.964 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -65.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -770.396652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.396652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.396652 (E_RNA) where: Base-Base interactions energy: -530.408 where: short stacking energy: -233.771 Base-Backbone interact. energy: 0.357 local terms energy: -240.345325 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -69.892 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: 4, replica: 1 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -703.167260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.167260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.167260 (E_RNA) where: Base-Base interactions energy: -487.213 where: short stacking energy: -202.075 Base-Backbone interact. energy: -1.663 local terms energy: -214.291607 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -31.658 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -50.406 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: 357 Temperature: 1.100000 Total energy: -589.358063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.358063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358063 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.318 local terms energy: -198.826899 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -38.393 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: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -579.900180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.900180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.900180 (E_RNA) where: Base-Base interactions energy: -385.356 where: short stacking energy: -180.458 Base-Backbone interact. energy: -0.339 local terms energy: -194.205177 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -30.553 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -490.163626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.163626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.163626 (E_RNA) where: Base-Base interactions energy: -321.291 where: short stacking energy: -138.126 Base-Backbone interact. energy: 0.340 local terms energy: -169.211923 where: bonds (distance) C4'-P energy: -41.978 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -21.591 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: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -514.838914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.838914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.838914 (E_RNA) where: Base-Base interactions energy: -348.960 where: short stacking energy: -158.829 Base-Backbone interact. energy: 3.161 local terms energy: -169.039239 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -42.200 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: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -366.516400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.516400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.516400 (E_RNA) where: Base-Base interactions energy: -208.436 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.432 local terms energy: -157.648337 where: bonds (distance) C4'-P energy: -36.216 bonds (distance) P-C4' energy: -38.621 flat angles C4'-P-C4' energy: -36.204 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -19.821 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: 10, replica: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -223.701891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.701891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.701891 (E_RNA) where: Base-Base interactions energy: -105.843 where: short stacking energy: -71.916 Base-Backbone interact. energy: -0.409 local terms energy: -117.450130 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: 1.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -801.549617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.549617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.549617 (E_RNA) where: Base-Base interactions energy: -555.576 where: short stacking energy: -237.411 Base-Backbone interact. energy: 1.059 local terms energy: -247.032528 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -52.070 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -69.148 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: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -782.639834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.639834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.639834 (E_RNA) where: Base-Base interactions energy: -540.104 where: short stacking energy: -225.776 Base-Backbone interact. energy: -1.004 local terms energy: -241.531851 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -64.902 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: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -756.911174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.911174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.911174 (E_RNA) where: Base-Base interactions energy: -528.209 where: short stacking energy: -225.904 Base-Backbone interact. energy: -0.296 local terms energy: -228.406009 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -35.865 flat angles C4'-P-C4' energy: -52.132 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -65.982 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: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -685.107040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.107040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.107040 (E_RNA) where: Base-Base interactions energy: -452.534 where: short stacking energy: -176.910 Base-Backbone interact. energy: -1.573 local terms energy: -231.000056 where: bonds (distance) C4'-P energy: -48.686 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -32.474 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: 5, replica: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -592.311569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.311569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.311569 (E_RNA) where: Base-Base interactions energy: -370.073 where: short stacking energy: -168.813 Base-Backbone interact. energy: -0.323 local terms energy: -221.915688 where: bonds (distance) C4'-P energy: -38.990 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -53.393 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -40.631 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: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -598.597222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.597222 (E_RNA) where: Base-Base interactions energy: -399.852 where: short stacking energy: -181.808 Base-Backbone interact. energy: -1.750 local terms energy: -196.995360 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -45.710 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -538.179786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.179786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.179786 (E_RNA) where: Base-Base interactions energy: -334.693 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.031 local terms energy: -203.456206 where: bonds (distance) C4'-P energy: -50.251 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -48.667 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -488.323313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.323313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.323313 (E_RNA) where: Base-Base interactions energy: -327.892 where: short stacking energy: -130.323 Base-Backbone interact. energy: -0.068 local terms energy: -160.363167 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -29.236 tors. eta vs tors. theta energy: -24.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -302.567057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.567057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.567057 (E_RNA) where: Base-Base interactions energy: -169.450 where: short stacking energy: -96.368 Base-Backbone interact. energy: 0.301 local terms energy: -133.418618 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -220.134940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.134940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.134940 (E_RNA) where: Base-Base interactions energy: -68.864 where: short stacking energy: -66.963 Base-Backbone interact. energy: -1.666 local terms energy: -149.605066 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -9.135 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: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -809.452798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.452798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.452798 (E_RNA) where: Base-Base interactions energy: -563.254 where: short stacking energy: -237.765 Base-Backbone interact. energy: 1.295 local terms energy: -247.493265 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -69.787 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: 359 Temperature: 0.950000 Total energy: -795.341935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.341935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.341935 (E_RNA) where: Base-Base interactions energy: -545.366 where: short stacking energy: -229.804 Base-Backbone interact. energy: -2.022 local terms energy: -247.954566 where: bonds (distance) C4'-P energy: -46.571 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -55.485 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -72.623 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: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -762.904462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.904462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.904462 (E_RNA) where: Base-Base interactions energy: -541.906 where: short stacking energy: -217.761 Base-Backbone interact. energy: -0.332 local terms energy: -220.666860 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -40.628 flat angles C4'-P-C4' energy: -44.798 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -55.751 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: 359 Temperature: 1.050000 Total energy: -698.206546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.206546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.206546 (E_RNA) where: Base-Base interactions energy: -470.356 where: short stacking energy: -194.545 Base-Backbone interact. energy: -1.158 local terms energy: -226.693457 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -49.755 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -55.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -590.702973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702973 (E_RNA) where: Base-Base interactions energy: -391.103 where: short stacking energy: -163.201 Base-Backbone interact. energy: 0.166 local terms energy: -199.766473 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -41.076 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -570.178624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.178624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.178624 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -179.427 Base-Backbone interact. energy: -0.635 local terms energy: -186.674169 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -37.061 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -556.554298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.554298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.554298 (E_RNA) where: Base-Base interactions energy: -370.017 where: short stacking energy: -160.479 Base-Backbone interact. energy: -0.494 local terms energy: -186.043593 where: bonds (distance) C4'-P energy: -36.756 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -41.489 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -496.600719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.600719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600719 (E_RNA) where: Base-Base interactions energy: -328.251 where: short stacking energy: -149.435 Base-Backbone interact. energy: 0.076 local terms energy: -168.425144 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -42.827 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -28.406 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -329.243189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.243189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.243189 (E_RNA) where: Base-Base interactions energy: -181.103 where: short stacking energy: -102.793 Base-Backbone interact. energy: -1.001 local terms energy: -147.139410 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -198.571041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.571041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.571041 (E_RNA) where: Base-Base interactions energy: -83.239 where: short stacking energy: -58.155 Base-Backbone interact. energy: 0.523 local terms energy: -115.855115 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -799.156001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.156001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.156001 (E_RNA) where: Base-Base interactions energy: -560.836 where: short stacking energy: -237.173 Base-Backbone interact. energy: -0.340 local terms energy: -237.980327 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -71.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -797.014101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.014101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.014101 (E_RNA) where: Base-Base interactions energy: -555.381 where: short stacking energy: -242.938 Base-Backbone interact. energy: -0.164 local terms energy: -241.469641 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -75.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -770.587083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.587083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.587083 (E_RNA) where: Base-Base interactions energy: -527.452 where: short stacking energy: -211.361 Base-Backbone interact. energy: -0.873 local terms energy: -242.262208 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -38.418 tors. eta vs tors. theta energy: -69.335 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: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -688.870861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.870861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.870861 (E_RNA) where: Base-Base interactions energy: -487.931 where: short stacking energy: -192.604 Base-Backbone interact. energy: -1.128 local terms energy: -199.811734 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -49.040 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -47.774 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: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -595.582108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.582108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.582108 (E_RNA) where: Base-Base interactions energy: -376.280 where: short stacking energy: -175.910 Base-Backbone interact. energy: -0.215 local terms energy: -219.087093 where: bonds (distance) C4'-P energy: -40.053 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -52.915 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -531.599977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.599977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599977 (E_RNA) where: Base-Base interactions energy: -339.804 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.716 local terms energy: -191.080632 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -43.987 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -29.836 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: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -515.786098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.786098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.786098 (E_RNA) where: Base-Base interactions energy: -328.784 where: short stacking energy: -143.152 Base-Backbone interact. energy: 0.676 local terms energy: -187.678098 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -32.214 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: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -574.986049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.986049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.986049 (E_RNA) where: Base-Base interactions energy: -391.176 where: short stacking energy: -167.443 Base-Backbone interact. energy: -1.361 local terms energy: -182.449446 where: bonds (distance) C4'-P energy: -39.190 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -29.891 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -317.828164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.828164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.828164 (E_RNA) where: Base-Base interactions energy: -167.016 where: short stacking energy: -84.002 Base-Backbone interact. energy: 0.720 local terms energy: -151.531918 where: bonds (distance) C4'-P energy: -32.356 bonds (distance) P-C4' energy: -39.786 flat angles C4'-P-C4' energy: -47.547 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -232.473580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.473580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.473580 (E_RNA) where: Base-Base interactions energy: -107.499 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.292 local terms energy: -124.682125 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -772.002299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.002299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.002299 (E_RNA) where: Base-Base interactions energy: -519.960 where: short stacking energy: -215.176 Base-Backbone interact. energy: -0.393 local terms energy: -251.649758 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -69.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -787.844361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.844361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.844361 (E_RNA) where: Base-Base interactions energy: -552.531 where: short stacking energy: -229.077 Base-Backbone interact. energy: 0.740 local terms energy: -236.054000 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -53.152 flat angles P-C4'-P energy: -30.114 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -777.463373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.463373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.463373 (E_RNA) where: Base-Base interactions energy: -540.231 where: short stacking energy: -225.064 Base-Backbone interact. energy: 0.646 local terms energy: -237.878405 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -34.101 tors. eta vs tors. theta energy: -66.271 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -685.244520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.244520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.244520 (E_RNA) where: Base-Base interactions energy: -471.522 where: short stacking energy: -183.370 Base-Backbone interact. energy: -2.479 local terms energy: -211.243634 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -53.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -588.785157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.785157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.785157 (E_RNA) where: Base-Base interactions energy: -386.749 where: short stacking energy: -178.454 Base-Backbone interact. energy: -0.141 local terms energy: -201.894995 where: bonds (distance) C4'-P energy: -32.597 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -48.302 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -547.093836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.093836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093836 (E_RNA) where: Base-Base interactions energy: -366.088 where: short stacking energy: -145.914 Base-Backbone interact. energy: -1.510 local terms energy: -179.496077 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -52.130 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -541.760385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.760385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.760385 (E_RNA) where: Base-Base interactions energy: -358.300 where: short stacking energy: -153.659 Base-Backbone interact. energy: -2.450 local terms energy: -181.010409 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -570.657631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.657631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657631 (E_RNA) where: Base-Base interactions energy: -396.468 where: short stacking energy: -173.679 Base-Backbone interact. energy: -0.386 local terms energy: -173.803516 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -54.150 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -309.887773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.887773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.887773 (E_RNA) where: Base-Base interactions energy: -170.706 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.461 local terms energy: -138.720402 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -36.937 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -4.688 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: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -242.590885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.590885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.590885 (E_RNA) where: Base-Base interactions energy: -117.182 where: short stacking energy: -84.237 Base-Backbone interact. energy: -1.751 local terms energy: -123.657965 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -36.746 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: 2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -814.673965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.673965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.673965 (E_RNA) where: Base-Base interactions energy: -555.272 where: short stacking energy: -246.998 Base-Backbone interact. energy: -1.219 local terms energy: -258.182275 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -50.368 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -74.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -778.242385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.242385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.242385 (E_RNA) where: Base-Base interactions energy: -539.369 where: short stacking energy: -213.913 Base-Backbone interact. energy: -2.266 local terms energy: -236.606642 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -70.340 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: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -735.291504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.291504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.291504 (E_RNA) where: Base-Base interactions energy: -502.193 where: short stacking energy: -205.595 Base-Backbone interact. energy: -1.201 local terms energy: -231.898174 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -33.437 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: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -743.811650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.811650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.811650 (E_RNA) where: Base-Base interactions energy: -501.000 where: short stacking energy: -212.904 Base-Backbone interact. energy: -0.766 local terms energy: -242.045608 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -598.159774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.159774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.159774 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -188.372 Base-Backbone interact. energy: 0.467 local terms energy: -199.202485 where: bonds (distance) C4'-P energy: -42.337 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -49.219 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -525.897357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.897357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.897357 (E_RNA) where: Base-Base interactions energy: -345.143 where: short stacking energy: -153.407 Base-Backbone interact. energy: -1.730 local terms energy: -179.023712 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -40.785 flat angles C4'-P-C4' energy: -39.560 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -31.423 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: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -555.762018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.762018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762018 (E_RNA) where: Base-Base interactions energy: -362.391 where: short stacking energy: -163.015 Base-Backbone interact. energy: -0.898 local terms energy: -192.473405 where: bonds (distance) C4'-P energy: -34.716 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -532.565737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.565737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.565737 (E_RNA) where: Base-Base interactions energy: -370.599 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.186 local terms energy: -161.779973 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -28.360 tors. eta vs tors. theta energy: -33.270 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -247.136905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.136905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.136905 (E_RNA) where: Base-Base interactions energy: -118.979 where: short stacking energy: -95.983 Base-Backbone interact. energy: 0.083 local terms energy: -128.241300 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -309.766291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.766291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.766291 (E_RNA) where: Base-Base interactions energy: -162.634 where: short stacking energy: -104.986 Base-Backbone interact. energy: -1.142 local terms energy: -145.990201 where: bonds (distance) C4'-P energy: -39.787 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -21.322 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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -820.981570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.981570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.981570 (E_RNA) where: Base-Base interactions energy: -571.134 where: short stacking energy: -238.345 Base-Backbone interact. energy: -0.421 local terms energy: -249.426534 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -69.285 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -767.941472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.941472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.941472 (E_RNA) where: Base-Base interactions energy: -546.158 where: short stacking energy: -206.791 Base-Backbone interact. energy: 1.327 local terms energy: -223.110763 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -57.779 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: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -753.581446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.581446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.581446 (E_RNA) where: Base-Base interactions energy: -517.704 where: short stacking energy: -223.048 Base-Backbone interact. energy: -0.216 local terms energy: -235.662125 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -45.286 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -71.820 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: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -753.586839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.586839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.586839 (E_RNA) where: Base-Base interactions energy: -511.663 where: short stacking energy: -200.251 Base-Backbone interact. energy: 0.424 local terms energy: -242.348584 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -48.323 flat angles C4'-P-C4' energy: -46.271 flat angles P-C4'-P energy: -36.983 tors. eta vs tors. theta energy: -68.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -626.886045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.886045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.886045 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -188.334 Base-Backbone interact. energy: -0.107 local terms energy: -206.811711 where: bonds (distance) C4'-P energy: -34.205 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -49.687 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: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -581.998819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.998819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.998819 (E_RNA) where: Base-Base interactions energy: -388.519 where: short stacking energy: -173.502 Base-Backbone interact. energy: -1.586 local terms energy: -191.894050 where: bonds (distance) C4'-P energy: -32.455 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -28.075 tors. eta vs tors. theta energy: -43.290 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: 363 Temperature: 1.200000 Total energy: -478.169942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.169942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.169942 (E_RNA) where: Base-Base interactions energy: -298.001 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.444 local terms energy: -179.724390 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -48.380 flat angles C4'-P-C4' energy: -41.006 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -19.233 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: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -537.550773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.550773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.550773 (E_RNA) where: Base-Base interactions energy: -346.359 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.915 local terms energy: -190.276437 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -258.651807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.651807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.651807 (E_RNA) where: Base-Base interactions energy: -121.348 where: short stacking energy: -68.215 Base-Backbone interact. energy: -1.631 local terms energy: -135.672232 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -293.204008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.204008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.204008 (E_RNA) where: Base-Base interactions energy: -161.939 where: short stacking energy: -77.021 Base-Backbone interact. energy: -1.263 local terms energy: -130.001561 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -35.992 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: 4.491 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: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -815.418494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.418494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.418494 (E_RNA) where: Base-Base interactions energy: -568.239 where: short stacking energy: -240.776 Base-Backbone interact. energy: -0.191 local terms energy: -246.987751 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -56.772 flat angles P-C4'-P energy: -28.202 tors. eta vs tors. theta energy: -73.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -751.972831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.972831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.972831 (E_RNA) where: Base-Base interactions energy: -539.145 where: short stacking energy: -214.082 Base-Backbone interact. energy: 0.629 local terms energy: -213.456222 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -59.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -755.767742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.767742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.767742 (E_RNA) where: Base-Base interactions energy: -525.676 where: short stacking energy: -232.293 Base-Backbone interact. energy: 0.795 local terms energy: -230.886928 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -51.272 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -71.764 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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -747.920542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.920542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.920542 (E_RNA) where: Base-Base interactions energy: -515.695 where: short stacking energy: -198.456 Base-Backbone interact. energy: -0.541 local terms energy: -231.684843 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -47.072 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -63.885 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: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -605.146318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.146318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.146318 (E_RNA) where: Base-Base interactions energy: -394.994 where: short stacking energy: -185.578 Base-Backbone interact. energy: -0.541 local terms energy: -209.611224 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -55.596 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -574.592477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.592477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.592477 (E_RNA) where: Base-Base interactions energy: -378.498 where: short stacking energy: -181.973 Base-Backbone interact. energy: -0.753 local terms energy: -195.341318 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -40.316 flat angles C4'-P-C4' energy: -50.540 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -49.916 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -541.315584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.315584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.315584 (E_RNA) where: Base-Base interactions energy: -363.703 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.057 local terms energy: -177.555924 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -469.774033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.774033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.774033 (E_RNA) where: Base-Base interactions energy: -306.180 where: short stacking energy: -129.676 Base-Backbone interact. energy: 2.380 local terms energy: -165.973838 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -307.647865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.647865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.647865 (E_RNA) where: Base-Base interactions energy: -166.431 where: short stacking energy: -74.521 Base-Backbone interact. energy: -1.138 local terms energy: -140.079161 where: bonds (distance) C4'-P energy: -35.457 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -11.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -251.964522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.964522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.964522 (E_RNA) where: Base-Base interactions energy: -116.947 where: short stacking energy: -75.716 Base-Backbone interact. energy: 2.795 local terms energy: -137.812558 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -826.577764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.577764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.577764 (E_RNA) where: Base-Base interactions energy: -567.329 where: short stacking energy: -249.540 Base-Backbone interact. energy: 0.845 local terms energy: -260.094575 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -74.679 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: 365 Temperature: 0.950000 Total energy: -779.720893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.720893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.720893 (E_RNA) where: Base-Base interactions energy: -544.599 where: short stacking energy: -227.060 Base-Backbone interact. energy: -0.902 local terms energy: -234.219905 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -48.291 flat angles C4'-P-C4' energy: -47.958 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -66.678 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -739.281271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.281271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.281271 (E_RNA) where: Base-Base interactions energy: -513.902 where: short stacking energy: -197.527 Base-Backbone interact. energy: -0.754 local terms energy: -224.625038 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -59.135 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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -735.820995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.820995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.820995 (E_RNA) where: Base-Base interactions energy: -517.533 where: short stacking energy: -205.758 Base-Backbone interact. energy: -1.376 local terms energy: -216.911554 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -595.867037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.867037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.867037 (E_RNA) where: Base-Base interactions energy: -388.619 where: short stacking energy: -185.332 Base-Backbone interact. energy: -0.610 local terms energy: -206.638487 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -45.662 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -46.315 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: 6, replica: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -570.553298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.553298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.553298 (E_RNA) where: Base-Base interactions energy: -383.250 where: short stacking energy: -159.186 Base-Backbone interact. energy: -1.439 local terms energy: -185.864547 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -47.381 flat angles C4'-P-C4' energy: -39.263 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -29.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -515.884977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.884977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.884977 (E_RNA) where: Base-Base interactions energy: -332.974 where: short stacking energy: -161.760 Base-Backbone interact. energy: -1.001 local terms energy: -181.909577 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -488.454241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.454241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.454241 (E_RNA) where: Base-Base interactions energy: -323.332 where: short stacking energy: -143.081 Base-Backbone interact. energy: 0.573 local terms energy: -165.695704 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -31.873 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -305.683752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.683752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.683752 (E_RNA) where: Base-Base interactions energy: -149.532 where: short stacking energy: -103.011 Base-Backbone interact. energy: 0.739 local terms energy: -156.890965 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -9.279 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: 10, replica: 8 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -254.100336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.100336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.100336 (E_RNA) where: Base-Base interactions energy: -140.360 where: short stacking energy: -78.100 Base-Backbone interact. energy: -0.857 local terms energy: -112.883118 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -9.594 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: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -814.899883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.899883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.899883 (E_RNA) where: Base-Base interactions energy: -565.115 where: short stacking energy: -244.652 Base-Backbone interact. energy: -1.383 local terms energy: -248.401915 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -54.812 flat angles P-C4'-P energy: -31.643 tors. eta vs tors. theta energy: -71.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -786.170788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.170788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.170788 (E_RNA) where: Base-Base interactions energy: -554.339 where: short stacking energy: -225.644 Base-Backbone interact. energy: -0.782 local terms energy: -231.050005 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -66.627 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -764.289809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.289809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.289809 (E_RNA) where: Base-Base interactions energy: -529.639 where: short stacking energy: -219.049 Base-Backbone interact. energy: -1.447 local terms energy: -233.204428 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -739.048705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.048705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.048705 (E_RNA) where: Base-Base interactions energy: -510.328 where: short stacking energy: -214.391 Base-Backbone interact. energy: -1.750 local terms energy: -226.970949 where: bonds (distance) C4'-P energy: -48.661 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -45.436 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -61.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -581.597760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.597760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.597760 (E_RNA) where: Base-Base interactions energy: -368.274 where: short stacking energy: -172.514 Base-Backbone interact. energy: -0.339 local terms energy: -212.984947 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -517.563912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.563912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.563912 (E_RNA) where: Base-Base interactions energy: -338.149 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.826 local terms energy: -178.588992 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -515.802096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.802096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.802096 (E_RNA) where: Base-Base interactions energy: -334.344 where: short stacking energy: -133.249 Base-Backbone interact. energy: -1.271 local terms energy: -180.186634 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -512.500106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.500106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.500106 (E_RNA) where: Base-Base interactions energy: -327.833 where: short stacking energy: -163.598 Base-Backbone interact. energy: -0.402 local terms energy: -184.265601 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -38.754 flat angles P-C4'-P energy: -32.406 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: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -287.893963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.893963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.893963 (E_RNA) where: Base-Base interactions energy: -128.743 where: short stacking energy: -91.611 Base-Backbone interact. energy: 1.475 local terms energy: -160.625848 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -13.007 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: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -274.855176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.855176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.855176 (E_RNA) where: Base-Base interactions energy: -158.678 where: short stacking energy: -88.849 Base-Backbone interact. energy: 1.735 local terms energy: -117.913040 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -819.481012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.481012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.481012 (E_RNA) where: Base-Base interactions energy: -562.121 where: short stacking energy: -232.151 Base-Backbone interact. energy: -0.076 local terms energy: -257.284104 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -53.056 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -71.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -789.024851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.024851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.024851 (E_RNA) where: Base-Base interactions energy: -556.879 where: short stacking energy: -236.587 Base-Backbone interact. energy: -0.139 local terms energy: -232.006807 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -71.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -765.821330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.821330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.821330 (E_RNA) where: Base-Base interactions energy: -525.713 where: short stacking energy: -200.402 Base-Backbone interact. energy: -3.102 local terms energy: -237.006399 where: bonds (distance) C4'-P energy: -47.221 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -50.431 flat angles P-C4'-P energy: -30.668 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: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -740.515204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.515204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.515204 (E_RNA) where: Base-Base interactions energy: -499.432 where: short stacking energy: -197.729 Base-Backbone interact. energy: -1.107 local terms energy: -239.976335 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -53.031 flat angles P-C4'-P energy: -43.289 tors. eta vs tors. theta energy: -61.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -578.067077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.067077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.067077 (E_RNA) where: Base-Base interactions energy: -383.563 where: short stacking energy: -160.871 Base-Backbone interact. energy: 2.624 local terms energy: -197.127963 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -46.466 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -45.505 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: 367 Temperature: 1.150000 Total energy: -587.132294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.132294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.132294 (E_RNA) where: Base-Base interactions energy: -395.574 where: short stacking energy: -175.414 Base-Backbone interact. energy: -0.964 local terms energy: -190.593668 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -44.211 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: 367 Temperature: 1.200000 Total energy: -534.585192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.585192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.585192 (E_RNA) where: Base-Base interactions energy: -342.642 where: short stacking energy: -159.134 Base-Backbone interact. energy: 3.096 local terms energy: -195.039920 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -49.345 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -453.846144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.846144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.846144 (E_RNA) where: Base-Base interactions energy: -311.674 where: short stacking energy: -140.878 Base-Backbone interact. energy: -0.861 local terms energy: -141.311199 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -224.247933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.247933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.247933 (E_RNA) where: Base-Base interactions energy: -76.638 where: short stacking energy: -49.684 Base-Backbone interact. energy: 0.260 local terms energy: -147.869562 where: bonds (distance) C4'-P energy: -36.327 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -43.881 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -0.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -294.139773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.139773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.139773 (E_RNA) where: Base-Base interactions energy: -146.597 where: short stacking energy: -86.745 Base-Backbone interact. energy: -1.509 local terms energy: -146.033020 where: bonds (distance) C4'-P energy: -38.212 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -38.247 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -14.157 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: 1, replica: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -802.971892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.971892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.971892 (E_RNA) where: Base-Base interactions energy: -551.606 where: short stacking energy: -227.092 Base-Backbone interact. energy: -0.224 local terms energy: -251.141149 where: bonds (distance) C4'-P energy: -41.884 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -48.975 flat angles P-C4'-P energy: -37.154 tors. eta vs tors. theta energy: -69.847 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: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -775.278285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.278285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.278285 (E_RNA) where: Base-Base interactions energy: -523.097 where: short stacking energy: -217.496 Base-Backbone interact. energy: -1.577 local terms energy: -250.604292 where: bonds (distance) C4'-P energy: -47.609 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -29.152 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: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -775.233273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.233273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.233273 (E_RNA) where: Base-Base interactions energy: -548.710 where: short stacking energy: -222.025 Base-Backbone interact. energy: -3.208 local terms energy: -223.314823 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -60.993 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -756.877954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.877954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.877954 (E_RNA) where: Base-Base interactions energy: -516.926 where: short stacking energy: -204.589 Base-Backbone interact. energy: -1.082 local terms energy: -238.870068 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -48.600 flat angles C4'-P-C4' energy: -53.165 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -66.997 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: 368 Temperature: 1.100000 Total energy: -596.828052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.828052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.828052 (E_RNA) where: Base-Base interactions energy: -396.202 where: short stacking energy: -214.834 Base-Backbone interact. energy: -1.666 local terms energy: -198.959302 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -36.627 flat angles C4'-P-C4' energy: -40.826 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -63.495 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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -585.732191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.732191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.732191 (E_RNA) where: Base-Base interactions energy: -373.469 where: short stacking energy: -177.084 Base-Backbone interact. energy: -0.885 local terms energy: -211.378667 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -52.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -529.393589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.393589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.393589 (E_RNA) where: Base-Base interactions energy: -335.611 where: short stacking energy: -136.883 Base-Backbone interact. energy: -1.799 local terms energy: -191.983225 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -33.526 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: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -472.538539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.538539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.538539 (E_RNA) where: Base-Base interactions energy: -316.594 where: short stacking energy: -141.275 Base-Backbone interact. energy: 0.255 local terms energy: -156.199327 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -36.234 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -19.230 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: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -332.553938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.553938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.553938 (E_RNA) where: Base-Base interactions energy: -184.250 where: short stacking energy: -84.496 Base-Backbone interact. energy: -0.876 local terms energy: -147.428394 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -36.675 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: 4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -204.201099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.201099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.201099 (E_RNA) where: Base-Base interactions energy: -75.770 where: short stacking energy: -67.069 Base-Backbone interact. energy: -0.841 local terms energy: -127.590623 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: 1.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -803.228095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.228095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.228095 (E_RNA) where: Base-Base interactions energy: -552.313 where: short stacking energy: -233.977 Base-Backbone interact. energy: 0.366 local terms energy: -251.281896 where: bonds (distance) C4'-P energy: -52.284 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -37.421 tors. eta vs tors. theta energy: -70.003 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: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -786.870936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.870936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.870936 (E_RNA) where: Base-Base interactions energy: -547.869 where: short stacking energy: -212.418 Base-Backbone interact. energy: -1.134 local terms energy: -237.867849 where: bonds (distance) C4'-P energy: -48.811 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -37.114 tors. eta vs tors. theta energy: -55.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -741.849198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.849198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.849198 (E_RNA) where: Base-Base interactions energy: -505.555 where: short stacking energy: -216.484 Base-Backbone interact. energy: -0.835 local terms energy: -235.458816 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -63.770 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -751.617523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.617523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.617523 (E_RNA) where: Base-Base interactions energy: -507.581 where: short stacking energy: -217.743 Base-Backbone interact. energy: -1.671 local terms energy: -242.364860 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -64.123 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -586.555094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.555094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.555094 (E_RNA) where: Base-Base interactions energy: -371.841 where: short stacking energy: -170.610 Base-Backbone interact. energy: -0.307 local terms energy: -214.407479 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -47.895 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -593.548700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.548700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.548700 (E_RNA) where: Base-Base interactions energy: -389.227 where: short stacking energy: -176.084 Base-Backbone interact. energy: -0.984 local terms energy: -203.337836 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -37.867 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -545.303451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.303451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.303451 (E_RNA) where: Base-Base interactions energy: -358.177 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.719 local terms energy: -186.406772 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -36.532 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -433.016093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.016093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.016093 (E_RNA) where: Base-Base interactions energy: -286.825 where: short stacking energy: -133.491 Base-Backbone interact. energy: -0.118 local terms energy: -146.073093 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -376.331926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.331926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.331926 (E_RNA) where: Base-Base interactions energy: -221.305 where: short stacking energy: -132.151 Base-Backbone interact. energy: 0.396 local terms energy: -155.423313 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -193.819154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.819154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.819154 (E_RNA) where: Base-Base interactions energy: -69.107 where: short stacking energy: -68.263 Base-Backbone interact. energy: 1.381 local terms energy: -126.092953 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -39.863 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: 5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -807.824614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.824614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.824614 (E_RNA) where: Base-Base interactions energy: -578.176 where: short stacking energy: -214.430 Base-Backbone interact. energy: -0.043 local terms energy: -229.605689 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -56.242 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -783.205384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.205384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.205384 (E_RNA) where: Base-Base interactions energy: -530.880 where: short stacking energy: -221.554 Base-Backbone interact. energy: -0.198 local terms energy: -252.126822 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -45.975 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -745.159914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.159914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.159914 (E_RNA) where: Base-Base interactions energy: -512.800 where: short stacking energy: -208.641 Base-Backbone interact. energy: -1.057 local terms energy: -231.302435 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -61.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -738.444149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.444149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.444149 (E_RNA) where: Base-Base interactions energy: -506.188 where: short stacking energy: -208.503 Base-Backbone interact. energy: -1.177 local terms energy: -231.079617 where: bonds (distance) C4'-P energy: -38.483 bonds (distance) P-C4' energy: -52.727 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -28.460 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -619.800473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.800473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.800473 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -194.344 Base-Backbone interact. energy: -1.639 local terms energy: -216.425175 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -39.207 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -570.118623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.118623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.118623 (E_RNA) where: Base-Base interactions energy: -375.164 where: short stacking energy: -181.281 Base-Backbone interact. energy: -0.480 local terms energy: -194.474851 where: bonds (distance) C4'-P energy: -36.347 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.687 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -41.635 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: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -530.047527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.047527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.047527 (E_RNA) where: Base-Base interactions energy: -345.179 where: short stacking energy: -151.161 Base-Backbone interact. energy: 1.938 local terms energy: -186.806631 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -31.153 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: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -430.653312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.653312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.653312 (E_RNA) where: Base-Base interactions energy: -271.513 where: short stacking energy: -129.529 Base-Backbone interact. energy: -0.646 local terms energy: -158.494293 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -22.794 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -351.647444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.647444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.647444 (E_RNA) where: Base-Base interactions energy: -191.994 where: short stacking energy: -101.284 Base-Backbone interact. energy: -1.410 local terms energy: -158.243432 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -5.666 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -203.636323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.636323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.636323 (E_RNA) where: Base-Base interactions energy: -84.845 where: short stacking energy: -64.537 Base-Backbone interact. energy: 7.639 local terms energy: -126.430409 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: 7.223 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: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -798.018771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.018771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.018771 (E_RNA) where: Base-Base interactions energy: -563.965 where: short stacking energy: -214.423 Base-Backbone interact. energy: -0.642 local terms energy: -233.411749 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -43.255 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: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -813.700835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.700835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.700835 (E_RNA) where: Base-Base interactions energy: -572.665 where: short stacking energy: -244.113 Base-Backbone interact. energy: -2.272 local terms energy: -238.763482 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -71.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -745.349286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.349286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.349286 (E_RNA) where: Base-Base interactions energy: -491.291 where: short stacking energy: -215.005 Base-Backbone interact. energy: -1.317 local terms energy: -252.741401 where: bonds (distance) C4'-P energy: -41.463 bonds (distance) P-C4' energy: -55.533 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -32.870 tors. eta vs tors. theta energy: -63.990 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -733.242019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.242019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.242019 (E_RNA) where: Base-Base interactions energy: -514.858 where: short stacking energy: -213.990 Base-Backbone interact. energy: 0.097 local terms energy: -218.480830 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -45.466 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -62.918 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -591.685496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.685496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.685496 (E_RNA) where: Base-Base interactions energy: -387.470 where: short stacking energy: -185.840 Base-Backbone interact. energy: -0.240 local terms energy: -203.975957 where: bonds (distance) C4'-P energy: -40.170 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -582.988270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.988270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988270 (E_RNA) where: Base-Base interactions energy: -389.208 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.832 local terms energy: -192.947697 where: bonds (distance) C4'-P energy: -42.243 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -43.599 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: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -503.566115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.566115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.566115 (E_RNA) where: Base-Base interactions energy: -334.063 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.424 local terms energy: -169.079252 where: bonds (distance) C4'-P energy: -37.026 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -28.542 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: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -419.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.641109 (E_RNA) where: Base-Base interactions energy: -243.698 where: short stacking energy: -113.133 Base-Backbone interact. energy: 0.863 local terms energy: -176.806121 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -31.045 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: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -345.901221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.901221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.901221 (E_RNA) where: Base-Base interactions energy: -196.485 where: short stacking energy: -108.143 Base-Backbone interact. energy: 0.892 local terms energy: -150.308367 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -19.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -216.545679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.545679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.545679 (E_RNA) where: Base-Base interactions energy: -77.836 where: short stacking energy: -76.650 Base-Backbone interact. energy: -0.044 local terms energy: -138.665745 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -10.521 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: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -813.588760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.588760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.588760 (E_RNA) where: Base-Base interactions energy: -559.426 where: short stacking energy: -235.270 Base-Backbone interact. energy: -0.552 local terms energy: -253.610033 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -43.790 flat angles C4'-P-C4' energy: -45.163 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -75.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -792.098304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.098304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.098304 (E_RNA) where: Base-Base interactions energy: -552.492 where: short stacking energy: -224.410 Base-Backbone interact. energy: -0.936 local terms energy: -238.670636 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -63.350 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: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -744.610400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.610400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.610400 (E_RNA) where: Base-Base interactions energy: -514.447 where: short stacking energy: -202.410 Base-Backbone interact. energy: -1.947 local terms energy: -228.216220 where: bonds (distance) C4'-P energy: -47.878 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -55.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -709.841901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.841901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.841901 (E_RNA) where: Base-Base interactions energy: -481.834 where: short stacking energy: -192.653 Base-Backbone interact. energy: -0.585 local terms energy: -227.422711 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -49.423 flat angles C4'-P-C4' energy: -50.864 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -62.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -592.878264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.878264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.878264 (E_RNA) where: Base-Base interactions energy: -393.011 where: short stacking energy: -164.854 Base-Backbone interact. energy: -1.015 local terms energy: -198.851728 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -34.676 tors. eta vs tors. theta energy: -40.426 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -584.223455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.223455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.223455 (E_RNA) where: Base-Base interactions energy: -396.691 where: short stacking energy: -173.143 Base-Backbone interact. energy: 0.630 local terms energy: -188.162107 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -47.056 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: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -544.912065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.912065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.912065 (E_RNA) where: Base-Base interactions energy: -363.590 where: short stacking energy: -163.388 Base-Backbone interact. energy: 1.852 local terms energy: -183.174147 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -44.040 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -415.223641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.223641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.223641 (E_RNA) where: Base-Base interactions energy: -263.816 where: short stacking energy: -132.310 Base-Backbone interact. energy: 0.576 local terms energy: -151.983296 where: bonds (distance) C4'-P energy: -35.818 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -19.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -353.190232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.190232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.190232 (E_RNA) where: Base-Base interactions energy: -221.010 where: short stacking energy: -107.571 Base-Backbone interact. energy: -1.272 local terms energy: -130.908623 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -207.638801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.638801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.638801 (E_RNA) where: Base-Base interactions energy: -93.259 where: short stacking energy: -63.165 Base-Backbone interact. energy: -0.706 local terms energy: -113.674233 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -2.254 tors. eta vs tors. theta energy: 4.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -808.609359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.609359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.609359 (E_RNA) where: Base-Base interactions energy: -561.805 where: short stacking energy: -251.893 Base-Backbone interact. energy: -1.067 local terms energy: -245.737741 where: bonds (distance) C4'-P energy: -47.973 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -32.755 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -769.231534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.231534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.231534 (E_RNA) where: Base-Base interactions energy: -529.223 where: short stacking energy: -191.910 Base-Backbone interact. energy: 3.139 local terms energy: -243.147506 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -45.881 flat angles C4'-P-C4' energy: -52.699 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -62.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -749.539961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.539961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.539961 (E_RNA) where: Base-Base interactions energy: -515.276 where: short stacking energy: -210.326 Base-Backbone interact. energy: -1.432 local terms energy: -232.832069 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -59.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -720.064057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.064057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.064057 (E_RNA) where: Base-Base interactions energy: -494.129 where: short stacking energy: -196.907 Base-Backbone interact. energy: -1.815 local terms energy: -224.120055 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -60.671 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -601.813327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.813327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.813327 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -183.530 Base-Backbone interact. energy: -0.386 local terms energy: -204.803462 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -608.525617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.525617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.525617 (E_RNA) where: Base-Base interactions energy: -417.377 where: short stacking energy: -171.211 Base-Backbone interact. energy: 1.246 local terms energy: -192.395019 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -24.913 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: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -532.846045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.846045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.846045 (E_RNA) where: Base-Base interactions energy: -342.531 where: short stacking energy: -150.044 Base-Backbone interact. energy: -1.039 local terms energy: -189.275742 where: bonds (distance) C4'-P energy: -37.978 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -29.573 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -430.808637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.808637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.808637 (E_RNA) where: Base-Base interactions energy: -271.392 where: short stacking energy: -115.976 Base-Backbone interact. energy: -1.233 local terms energy: -158.184027 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -12.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -336.669038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.669038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.669038 (E_RNA) where: Base-Base interactions energy: -199.206 where: short stacking energy: -79.087 Base-Backbone interact. energy: -0.876 local terms energy: -136.587587 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -40.430 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -226.745051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.745051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.745051 (E_RNA) where: Base-Base interactions energy: -102.907 where: short stacking energy: -67.314 Base-Backbone interact. energy: 1.138 local terms energy: -124.976205 where: bonds (distance) C4'-P energy: -35.767 bonds (distance) P-C4' energy: -42.916 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -818.989491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.989491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.989491 (E_RNA) where: Base-Base interactions energy: -572.317 where: short stacking energy: -254.072 Base-Backbone interact. energy: -0.793 local terms energy: -245.879580 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -74.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -761.741226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.741226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.741226 (E_RNA) where: Base-Base interactions energy: -524.336 where: short stacking energy: -200.775 Base-Backbone interact. energy: -2.258 local terms energy: -235.147158 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -42.070 tors. eta vs tors. theta energy: -51.141 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -768.934242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.934242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.934242 (E_RNA) where: Base-Base interactions energy: -535.742 where: short stacking energy: -220.649 Base-Backbone interact. energy: -1.129 local terms energy: -232.063337 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -51.159 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -728.649930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.649930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.649930 (E_RNA) where: Base-Base interactions energy: -493.576 where: short stacking energy: -219.491 Base-Backbone interact. energy: -1.283 local terms energy: -233.790798 where: bonds (distance) C4'-P energy: -41.109 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -51.555 flat angles P-C4'-P energy: -28.833 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: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -661.344340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.344340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.344340 (E_RNA) where: Base-Base interactions energy: -454.690 where: short stacking energy: -195.203 Base-Backbone interact. energy: 4.075 local terms energy: -210.729841 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -56.411 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: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -566.665570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.665570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.665570 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.375 local terms energy: -187.079145 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -46.334 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -37.358 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: 7, replica: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -557.572021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.572021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.572021 (E_RNA) where: Base-Base interactions energy: -370.217 where: short stacking energy: -151.609 Base-Backbone interact. energy: -2.521 local terms energy: -184.833815 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -429.012987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.012987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.012987 (E_RNA) where: Base-Base interactions energy: -260.978 where: short stacking energy: -113.962 Base-Backbone interact. energy: 0.231 local terms energy: -168.265923 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -30.798 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -356.604124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.604124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.604124 (E_RNA) where: Base-Base interactions energy: -218.877 where: short stacking energy: -107.873 Base-Backbone interact. energy: -0.884 local terms energy: -136.842945 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -34.306 flat angles C4'-P-C4' energy: -38.541 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -215.147570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.147570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.147570 (E_RNA) where: Base-Base interactions energy: -93.321 where: short stacking energy: -67.506 Base-Backbone interact. energy: -1.016 local terms energy: -120.810614 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: 1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -815.577648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.577648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.577648 (E_RNA) where: Base-Base interactions energy: -570.403 where: short stacking energy: -251.886 Base-Backbone interact. energy: -0.162 local terms energy: -245.012222 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -56.015 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -74.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -777.149091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.149091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.149091 (E_RNA) where: Base-Base interactions energy: -535.322 where: short stacking energy: -229.765 Base-Backbone interact. energy: -2.291 local terms energy: -239.536308 where: bonds (distance) C4'-P energy: -48.314 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -29.364 tors. eta vs tors. theta energy: -61.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -744.903026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.903026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.903026 (E_RNA) where: Base-Base interactions energy: -516.710 where: short stacking energy: -199.002 Base-Backbone interact. energy: -0.230 local terms energy: -227.962786 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -55.900 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: 375 Temperature: 1.050000 Total energy: -730.464572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.464572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.464572 (E_RNA) where: Base-Base interactions energy: -500.803 where: short stacking energy: -213.426 Base-Backbone interact. energy: 0.069 local terms energy: -229.730807 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -50.178 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -28.111 tors. eta vs tors. theta energy: -66.307 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: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -652.301137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.301137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.301137 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -191.529 Base-Backbone interact. energy: -0.118 local terms energy: -228.189004 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -37.813 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -571.677717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.677717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.677717 (E_RNA) where: Base-Base interactions energy: -370.942 where: short stacking energy: -168.015 Base-Backbone interact. energy: -1.236 local terms energy: -199.499753 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -41.828 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: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -541.040521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.040521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.040521 (E_RNA) where: Base-Base interactions energy: -353.114 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.964 local terms energy: -186.962267 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -40.855 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -347.058238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.058238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.058238 (E_RNA) where: Base-Base interactions energy: -182.203 where: short stacking energy: -82.390 Base-Backbone interact. energy: -0.657 local terms energy: -164.198263 where: bonds (distance) C4'-P energy: -47.650 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -1.756 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: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -377.110510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.110510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.110510 (E_RNA) where: Base-Base interactions energy: -229.574 where: short stacking energy: -103.763 Base-Backbone interact. energy: -1.448 local terms energy: -146.088672 where: bonds (distance) C4'-P energy: -39.888 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -13.211 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: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -205.130953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.130953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.130953 (E_RNA) where: Base-Base interactions energy: -88.029 where: short stacking energy: -70.685 Base-Backbone interact. energy: -1.201 local terms energy: -115.901656 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: 8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -812.283590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.283590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.283590 (E_RNA) where: Base-Base interactions energy: -572.197 where: short stacking energy: -245.586 Base-Backbone interact. energy: -1.155 local terms energy: -238.931896 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -67.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -784.453529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.453529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.453529 (E_RNA) where: Base-Base interactions energy: -538.033 where: short stacking energy: -219.920 Base-Backbone interact. energy: 6.144 local terms energy: -252.564025 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -39.466 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -760.141265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.141265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.141265 (E_RNA) where: Base-Base interactions energy: -542.436 where: short stacking energy: -210.385 Base-Backbone interact. energy: -1.857 local terms energy: -215.848177 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -47.264 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -33.719 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -737.625722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.625722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.625722 (E_RNA) where: Base-Base interactions energy: -511.857 where: short stacking energy: -210.668 Base-Backbone interact. energy: -0.157 local terms energy: -225.611952 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -40.674 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -60.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -617.329833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.329833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.329833 (E_RNA) where: Base-Base interactions energy: -423.040 where: short stacking energy: -179.811 Base-Backbone interact. energy: 1.221 local terms energy: -195.510587 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -45.720 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -47.180 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: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -589.750661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.750661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.750661 (E_RNA) where: Base-Base interactions energy: -404.631 where: short stacking energy: -164.883 Base-Backbone interact. energy: -1.428 local terms energy: -183.691784 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -48.700 flat angles C4'-P-C4' energy: -43.866 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -32.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -560.020576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.020576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.020576 (E_RNA) where: Base-Base interactions energy: -367.288 where: short stacking energy: -164.843 Base-Backbone interact. energy: 0.220 local terms energy: -192.952995 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -357.304847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.304847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.304847 (E_RNA) where: Base-Base interactions energy: -198.577 where: short stacking energy: -103.320 Base-Backbone interact. energy: -1.540 local terms energy: -157.187107 where: bonds (distance) C4'-P energy: -36.452 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: 0.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -365.812023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.812023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.812023 (E_RNA) where: Base-Base interactions energy: -230.107 where: short stacking energy: -101.455 Base-Backbone interact. energy: 2.596 local terms energy: -138.300836 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -3.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -215.832177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.832177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.832177 (E_RNA) where: Base-Base interactions energy: -68.611 where: short stacking energy: -66.002 Base-Backbone interact. energy: 1.668 local terms energy: -148.889575 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: 0.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -831.186559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.186559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.186559 (E_RNA) where: Base-Base interactions energy: -576.891 where: short stacking energy: -249.500 Base-Backbone interact. energy: -0.213 local terms energy: -254.082399 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -45.986 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -77.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -779.182110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.182110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.182110 (E_RNA) where: Base-Base interactions energy: -550.728 where: short stacking energy: -213.435 Base-Backbone interact. energy: -1.468 local terms energy: -226.986504 where: bonds (distance) C4'-P energy: -41.932 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -59.464 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: 377 Temperature: 1.000000 Total energy: -771.125343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.125343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.125343 (E_RNA) where: Base-Base interactions energy: -538.988 where: short stacking energy: -219.098 Base-Backbone interact. energy: -0.972 local terms energy: -231.165799 where: bonds (distance) C4'-P energy: -37.229 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -64.783 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -631.873177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.873177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.873177 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -168.648 Base-Backbone interact. energy: 0.634 local terms energy: -205.224401 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -699.527394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.527394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.527394 (E_RNA) where: Base-Base interactions energy: -481.550 where: short stacking energy: -197.721 Base-Backbone interact. energy: -1.764 local terms energy: -216.214027 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -61.533 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: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -576.071632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.071632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.071632 (E_RNA) where: Base-Base interactions energy: -379.211 where: short stacking energy: -171.213 Base-Backbone interact. energy: -1.586 local terms energy: -195.274338 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -32.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -568.743295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.743295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.743295 (E_RNA) where: Base-Base interactions energy: -364.293 where: short stacking energy: -163.268 Base-Backbone interact. energy: 0.318 local terms energy: -204.768136 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -52.138 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -35.227 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: 8, replica: 9 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -362.813111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.813111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.813111 (E_RNA) where: Base-Base interactions energy: -206.997 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.187 local terms energy: -155.629440 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -15.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -350.785335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.785335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.785335 (E_RNA) where: Base-Base interactions energy: -179.269 where: short stacking energy: -75.857 Base-Backbone interact. energy: -0.719 local terms energy: -170.797911 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -19.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -195.493288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.493288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.493288 (E_RNA) where: Base-Base interactions energy: -54.951 where: short stacking energy: -46.838 Base-Backbone interact. energy: 1.117 local terms energy: -141.659254 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -23.601 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: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -823.839414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.839414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.839414 (E_RNA) where: Base-Base interactions energy: -573.733 where: short stacking energy: -239.815 Base-Backbone interact. energy: -1.278 local terms energy: -248.828725 where: bonds (distance) C4'-P energy: -47.365 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -33.244 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: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -771.997689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.997689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.997689 (E_RNA) where: Base-Base interactions energy: -564.873 where: short stacking energy: -221.330 Base-Backbone interact. energy: 2.511 local terms energy: -209.635975 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -38.324 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -55.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -757.921069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.921069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.921069 (E_RNA) where: Base-Base interactions energy: -536.477 where: short stacking energy: -223.375 Base-Backbone interact. energy: -0.526 local terms energy: -220.917823 where: bonds (distance) C4'-P energy: -40.404 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -63.987 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: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -645.526090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.526090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.526090 (E_RNA) where: Base-Base interactions energy: -438.630 where: short stacking energy: -189.060 Base-Backbone interact. energy: -1.436 local terms energy: -205.460580 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -674.391873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.391873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.391873 (E_RNA) where: Base-Base interactions energy: -471.051 where: short stacking energy: -194.812 Base-Backbone interact. energy: -0.211 local terms energy: -203.129895 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -47.242 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -596.536895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.536895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.536895 (E_RNA) where: Base-Base interactions energy: -398.714 where: short stacking energy: -168.431 Base-Backbone interact. energy: -1.833 local terms energy: -195.989478 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -39.419 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -543.477780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.477780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.477780 (E_RNA) where: Base-Base interactions energy: -359.161 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.957 local terms energy: -183.360240 where: bonds (distance) C4'-P energy: -36.564 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -343.260696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.260696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.260696 (E_RNA) where: Base-Base interactions energy: -186.442 where: short stacking energy: -96.828 Base-Backbone interact. energy: 0.346 local terms energy: -157.163744 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -12.443 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: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -307.197400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.197400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.197400 (E_RNA) where: Base-Base interactions energy: -174.909 where: short stacking energy: -86.545 Base-Backbone interact. energy: 1.776 local terms energy: -134.063934 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -194.160018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.160018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.160018 (E_RNA) where: Base-Base interactions energy: -66.698 where: short stacking energy: -55.530 Base-Backbone interact. energy: -0.757 local terms energy: -126.705722 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -22.168 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: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -818.263058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.263058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.263058 (E_RNA) where: Base-Base interactions energy: -559.517 where: short stacking energy: -242.068 Base-Backbone interact. energy: -0.944 local terms energy: -257.801799 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -55.815 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -74.024 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: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -792.160579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.160579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.160579 (E_RNA) where: Base-Base interactions energy: -575.348 where: short stacking energy: -212.392 Base-Backbone interact. energy: -1.391 local terms energy: -215.421567 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -60.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -756.793098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.793098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.793098 (E_RNA) where: Base-Base interactions energy: -524.822 where: short stacking energy: -219.450 Base-Backbone interact. energy: -1.141 local terms energy: -230.830462 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -49.388 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -68.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -686.397194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.397194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.397194 (E_RNA) where: Base-Base interactions energy: -466.436 where: short stacking energy: -197.689 Base-Backbone interact. energy: -0.434 local terms energy: -219.527100 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -45.453 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -611.522612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.522612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.522612 (E_RNA) where: Base-Base interactions energy: -419.430 where: short stacking energy: -189.182 Base-Backbone interact. energy: -0.975 local terms energy: -191.118480 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -48.502 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: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -596.744273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.744273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.744273 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -169.313 Base-Backbone interact. energy: -1.693 local terms energy: -203.374248 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -45.644 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -555.008034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.008034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.008034 (E_RNA) where: Base-Base interactions energy: -354.320 where: short stacking energy: -166.289 Base-Backbone interact. energy: 0.999 local terms energy: -201.686593 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -344.021992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.021992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.021992 (E_RNA) where: Base-Base interactions energy: -188.227 where: short stacking energy: -102.002 Base-Backbone interact. energy: 0.381 local terms energy: -156.176481 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -4.498 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: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -279.645329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.645329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.645329 (E_RNA) where: Base-Base interactions energy: -129.543 where: short stacking energy: -73.525 Base-Backbone interact. energy: -1.155 local terms energy: -148.947818 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -0.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -212.581384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.581384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.581384 (E_RNA) where: Base-Base interactions energy: -96.585 where: short stacking energy: -65.538 Base-Backbone interact. energy: -1.763 local terms energy: -114.233550 where: bonds (distance) C4'-P energy: -37.609 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: 0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -814.254689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.254689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.254689 (E_RNA) where: Base-Base interactions energy: -580.337 where: short stacking energy: -222.559 Base-Backbone interact. energy: -2.905 local terms energy: -231.012126 where: bonds (distance) C4'-P energy: -40.452 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -59.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -810.960972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.960972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.960972 (E_RNA) where: Base-Base interactions energy: -562.485 where: short stacking energy: -252.528 Base-Backbone interact. energy: -0.485 local terms energy: -247.991279 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -30.877 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: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -749.627203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.627203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.627203 (E_RNA) where: Base-Base interactions energy: -517.413 where: short stacking energy: -195.102 Base-Backbone interact. energy: -1.080 local terms energy: -231.134398 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -29.618 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -697.821977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.821977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.821977 (E_RNA) where: Base-Base interactions energy: -486.606 where: short stacking energy: -193.526 Base-Backbone interact. energy: -0.468 local terms energy: -210.747554 where: bonds (distance) C4'-P energy: -36.859 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -53.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -601.685993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.685993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.685993 (E_RNA) where: Base-Base interactions energy: -407.471 where: short stacking energy: -173.588 Base-Backbone interact. energy: -0.825 local terms energy: -193.389127 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -50.063 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -42.982 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: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -582.079779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.079779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.079779 (E_RNA) where: Base-Base interactions energy: -387.967 where: short stacking energy: -167.984 Base-Backbone interact. energy: -0.584 local terms energy: -193.528558 where: bonds (distance) C4'-P energy: -38.949 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -36.505 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -606.105743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.105743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.105743 (E_RNA) where: Base-Base interactions energy: -402.294 where: short stacking energy: -184.762 Base-Backbone interact. energy: -0.604 local terms energy: -203.207542 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -44.541 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -53.802 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: 8, replica: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -413.068210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.068210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.068210 (E_RNA) where: Base-Base interactions energy: -241.757 where: short stacking energy: -126.788 Base-Backbone interact. energy: -1.108 local terms energy: -170.203413 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -31.477 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: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -326.109366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.109366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.109366 (E_RNA) where: Base-Base interactions energy: -191.142 where: short stacking energy: -92.079 Base-Backbone interact. energy: 3.562 local terms energy: -138.528731 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -13.301 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: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -205.281076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.281076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.281076 (E_RNA) where: Base-Base interactions energy: -71.072 where: short stacking energy: -68.994 Base-Backbone interact. energy: 2.317 local terms energy: -136.526130 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -2.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -832.036400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.036400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.036400 (E_RNA) where: Base-Base interactions energy: -594.162 where: short stacking energy: -220.970 Base-Backbone interact. energy: -2.852 local terms energy: -235.022082 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -57.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -806.919934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.919934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.919934 (E_RNA) where: Base-Base interactions energy: -565.933 where: short stacking energy: -244.943 Base-Backbone interact. energy: -1.427 local terms energy: -239.559974 where: bonds (distance) C4'-P energy: -40.019 bonds (distance) P-C4' energy: -50.716 flat angles C4'-P-C4' energy: -52.097 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -70.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -739.268773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.268773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.268773 (E_RNA) where: Base-Base interactions energy: -498.933 where: short stacking energy: -205.518 Base-Backbone interact. energy: -1.233 local terms energy: -239.103559 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -37.906 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -709.179806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.179806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.179806 (E_RNA) where: Base-Base interactions energy: -491.665 where: short stacking energy: -219.732 Base-Backbone interact. energy: 1.917 local terms energy: -219.431724 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -51.469 flat angles P-C4'-P energy: -35.211 tors. eta vs tors. theta energy: -58.870 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: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -588.568278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.568278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568278 (E_RNA) where: Base-Base interactions energy: -382.012 where: short stacking energy: -167.626 Base-Backbone interact. energy: 6.194 local terms energy: -212.750005 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -43.081 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -566.224248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.224248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224248 (E_RNA) where: Base-Base interactions energy: -375.398 where: short stacking energy: -181.608 Base-Backbone interact. energy: -2.046 local terms energy: -188.780915 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -34.716 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -29.731 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -561.725047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.725047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.725047 (E_RNA) where: Base-Base interactions energy: -360.731 where: short stacking energy: -159.344 Base-Backbone interact. energy: -3.093 local terms energy: -197.900949 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -51.704 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -34.893 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: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -428.272756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.272756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.272756 (E_RNA) where: Base-Base interactions energy: -256.051 where: short stacking energy: -133.818 Base-Backbone interact. energy: -0.396 local terms energy: -171.825583 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -31.908 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: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -348.286949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.286949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.286949 (E_RNA) where: Base-Base interactions energy: -215.595 where: short stacking energy: -98.572 Base-Backbone interact. energy: -1.531 local terms energy: -131.160723 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -39.492 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -2.630 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: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -224.185267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.185267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.185267 (E_RNA) where: Base-Base interactions energy: -94.805 where: short stacking energy: -72.475 Base-Backbone interact. energy: 0.131 local terms energy: -129.510811 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -820.140303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.140303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.140303 (E_RNA) where: Base-Base interactions energy: -569.918 where: short stacking energy: -242.597 Base-Backbone interact. energy: 0.066 local terms energy: -250.288165 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -44.644 flat angles C4'-P-C4' energy: -52.563 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -69.951 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -815.850530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.850530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.850530 (E_RNA) where: Base-Base interactions energy: -588.974 where: short stacking energy: -228.216 Base-Backbone interact. energy: -0.005 local terms energy: -226.870855 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -47.665 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -59.205 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: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -758.368055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.368055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.368055 (E_RNA) where: Base-Base interactions energy: -515.601 where: short stacking energy: -215.439 Base-Backbone interact. energy: -1.415 local terms energy: -241.352034 where: bonds (distance) C4'-P energy: -49.113 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -51.499 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -61.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -711.048535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.048535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.048535 (E_RNA) where: Base-Base interactions energy: -485.239 where: short stacking energy: -217.694 Base-Backbone interact. energy: -1.108 local terms energy: -224.701435 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -35.383 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -69.099 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -589.419152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.419152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419152 (E_RNA) where: Base-Base interactions energy: -392.777 where: short stacking energy: -185.278 Base-Backbone interact. energy: -0.907 local terms energy: -195.734705 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -45.236 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -563.219172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.219172 (E_RNA) where: Base-Base interactions energy: -363.235 where: short stacking energy: -162.488 Base-Backbone interact. energy: -1.176 local terms energy: -198.808121 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -45.669 flat angles C4'-P-C4' energy: -45.611 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -572.736812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.736812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.736812 (E_RNA) where: Base-Base interactions energy: -366.396 where: short stacking energy: -166.571 Base-Backbone interact. energy: 0.959 local terms energy: -207.300137 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -42.652 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -40.661 tors. eta vs tors. theta energy: -40.684 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: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -422.837988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.837988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.837988 (E_RNA) where: Base-Base interactions energy: -246.386 where: short stacking energy: -124.648 Base-Backbone interact. energy: -0.591 local terms energy: -175.860877 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -19.908 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -368.853287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.853287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.853287 (E_RNA) where: Base-Base interactions energy: -210.128 where: short stacking energy: -92.690 Base-Backbone interact. energy: -0.164 local terms energy: -158.561123 where: bonds (distance) C4'-P energy: -27.151 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -14.994 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: 382 Temperature: 1.350000 Total energy: -210.051396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.051396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.051396 (E_RNA) where: Base-Base interactions energy: -69.043 where: short stacking energy: -51.857 Base-Backbone interact. energy: 0.093 local terms energy: -141.101470 where: bonds (distance) C4'-P energy: -40.552 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -31.282 tors. eta vs tors. theta energy: 1.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -820.691485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.691485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.691485 (E_RNA) where: Base-Base interactions energy: -577.925 where: short stacking energy: -241.983 Base-Backbone interact. energy: -0.715 local terms energy: -242.050627 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -793.941416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.941416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.941416 (E_RNA) where: Base-Base interactions energy: -571.174 where: short stacking energy: -217.697 Base-Backbone interact. energy: -0.694 local terms energy: -222.073166 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -49.062 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -58.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -752.246391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.246391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.246391 (E_RNA) where: Base-Base interactions energy: -508.420 where: short stacking energy: -207.777 Base-Backbone interact. energy: -1.608 local terms energy: -242.217947 where: bonds (distance) C4'-P energy: -48.288 bonds (distance) P-C4' energy: -48.963 flat angles C4'-P-C4' energy: -48.353 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -57.239 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: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -716.454260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.454260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.454260 (E_RNA) where: Base-Base interactions energy: -495.879 where: short stacking energy: -215.814 Base-Backbone interact. energy: -0.499 local terms energy: -220.075974 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -65.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -593.485438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.485438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.485438 (E_RNA) where: Base-Base interactions energy: -386.050 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.155 local terms energy: -207.280216 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -53.503 flat angles P-C4'-P energy: -25.289 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: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -552.989888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.989888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.989888 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -167.367 Base-Backbone interact. energy: 0.554 local terms energy: -192.675594 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -43.416 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -37.720 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: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -540.968086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.968086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.968086 (E_RNA) where: Base-Base interactions energy: -354.165 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.307 local terms energy: -186.496267 where: bonds (distance) C4'-P energy: -38.474 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -36.709 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: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -387.178273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.178273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.178273 (E_RNA) where: Base-Base interactions energy: -224.604 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.672 local terms energy: -161.902270 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -313.842508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.842508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.842508 (E_RNA) where: Base-Base interactions energy: -165.519 where: short stacking energy: -102.793 Base-Backbone interact. energy: 0.301 local terms energy: -148.624958 where: bonds (distance) C4'-P energy: -45.608 bonds (distance) P-C4' energy: -34.593 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -10.949 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: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -201.928510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.928510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.928510 (E_RNA) where: Base-Base interactions energy: -73.568 where: short stacking energy: -64.938 Base-Backbone interact. energy: 1.113 local terms energy: -129.473714 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: 1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -831.741672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.741672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.741672 (E_RNA) where: Base-Base interactions energy: -583.893 where: short stacking energy: -240.919 Base-Backbone interact. energy: 0.416 local terms energy: -248.264820 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -41.750 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -72.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -801.758217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.758217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.758217 (E_RNA) where: Base-Base interactions energy: -579.824 where: short stacking energy: -229.866 Base-Backbone interact. energy: -1.253 local terms energy: -220.681596 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -46.754 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -59.976 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: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -746.821639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.821639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.821639 (E_RNA) where: Base-Base interactions energy: -511.498 where: short stacking energy: -215.798 Base-Backbone interact. energy: -0.165 local terms energy: -235.158413 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -51.823 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -736.510810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.510810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.510810 (E_RNA) where: Base-Base interactions energy: -497.003 where: short stacking energy: -221.539 Base-Backbone interact. energy: -1.748 local terms energy: -237.760087 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -64.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -572.298458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.298458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.298458 (E_RNA) where: Base-Base interactions energy: -377.700 where: short stacking energy: -185.109 Base-Backbone interact. energy: -0.864 local terms energy: -193.734520 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -42.333 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -581.848667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.848667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.848667 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -172.926 Base-Backbone interact. energy: -0.894 local terms energy: -197.831512 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -500.674821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.674821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.674821 (E_RNA) where: Base-Base interactions energy: -324.625 where: short stacking energy: -141.389 Base-Backbone interact. energy: -1.105 local terms energy: -174.944600 where: bonds (distance) C4'-P energy: -35.209 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -39.409 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -385.847646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.847646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.847646 (E_RNA) where: Base-Base interactions energy: -232.040 where: short stacking energy: -112.506 Base-Backbone interact. energy: -0.383 local terms energy: -153.424811 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -317.499023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.499023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.499023 (E_RNA) where: Base-Base interactions energy: -156.949 where: short stacking energy: -95.678 Base-Backbone interact. energy: 0.302 local terms energy: -160.852133 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -50.308 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -18.816 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: 384 Temperature: 1.350000 Total energy: -218.408448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.408448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.408448 (E_RNA) where: Base-Base interactions energy: -95.744 where: short stacking energy: -63.655 Base-Backbone interact. energy: -2.124 local terms energy: -120.540626 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: 12.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -816.745393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.745393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.745393 (E_RNA) where: Base-Base interactions energy: -568.266 where: short stacking energy: -241.633 Base-Backbone interact. energy: -0.398 local terms energy: -248.081756 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -52.368 flat angles P-C4'-P energy: -29.602 tors. eta vs tors. theta energy: -66.896 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: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -788.133931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.133931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.133931 (E_RNA) where: Base-Base interactions energy: -557.515 where: short stacking energy: -214.454 Base-Backbone interact. energy: -3.228 local terms energy: -227.390426 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -30.265 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: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -756.374915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.374915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.374915 (E_RNA) where: Base-Base interactions energy: -511.140 where: short stacking energy: -211.688 Base-Backbone interact. energy: -1.979 local terms energy: -243.256410 where: bonds (distance) C4'-P energy: -47.625 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -65.546 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -740.539391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.539391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.539391 (E_RNA) where: Base-Base interactions energy: -519.677 where: short stacking energy: -221.615 Base-Backbone interact. energy: -0.858 local terms energy: -220.004655 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -68.031 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: 3 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -598.978002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.978002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.978002 (E_RNA) where: Base-Base interactions energy: -388.004 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.310 local terms energy: -210.664127 where: bonds (distance) C4'-P energy: -43.887 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -617.619178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.619178 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -178.248 Base-Backbone interact. energy: -0.307 local terms energy: -208.438100 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -42.170 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -48.952 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -484.087948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.087948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.087948 (E_RNA) where: Base-Base interactions energy: -304.796 where: short stacking energy: -140.296 Base-Backbone interact. energy: -1.629 local terms energy: -177.662617 where: bonds (distance) C4'-P energy: -39.523 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -29.974 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: 385 Temperature: 1.250000 Total energy: -405.313868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.313868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.313868 (E_RNA) where: Base-Base interactions energy: -245.500 where: short stacking energy: -131.733 Base-Backbone interact. energy: 0.252 local terms energy: -160.065876 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -320.042533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.042533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.042533 (E_RNA) where: Base-Base interactions energy: -175.192 where: short stacking energy: -98.071 Base-Backbone interact. energy: -0.479 local terms energy: -144.371990 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -36.650 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -11.200 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: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -219.058712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.058712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.058712 (E_RNA) where: Base-Base interactions energy: -88.404 where: short stacking energy: -64.852 Base-Backbone interact. energy: 1.987 local terms energy: -132.641760 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -39.229 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -2.838 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: 386 Temperature: 0.900000 Total energy: -811.934366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.934366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.934366 (E_RNA) where: Base-Base interactions energy: -575.476 where: short stacking energy: -218.755 Base-Backbone interact. energy: -1.576 local terms energy: -234.882307 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -53.098 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -30.233 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: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -789.661864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.661864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.661864 (E_RNA) where: Base-Base interactions energy: -548.962 where: short stacking energy: -220.187 Base-Backbone interact. energy: -0.789 local terms energy: -239.910720 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -49.729 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -71.049 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: 386 Temperature: 1.000000 Total energy: -745.895628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.895628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.895628 (E_RNA) where: Base-Base interactions energy: -515.172 where: short stacking energy: -216.544 Base-Backbone interact. energy: -0.170 local terms energy: -230.554127 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -60.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -724.957800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.957800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.957800 (E_RNA) where: Base-Base interactions energy: -504.253 where: short stacking energy: -208.218 Base-Backbone interact. energy: -1.038 local terms energy: -219.667069 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -56.985 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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -591.353657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.353657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.353657 (E_RNA) where: Base-Base interactions energy: -396.050 where: short stacking energy: -163.750 Base-Backbone interact. energy: 0.608 local terms energy: -195.911460 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -622.773315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.773315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.773315 (E_RNA) where: Base-Base interactions energy: -428.408 where: short stacking energy: -176.950 Base-Backbone interact. energy: -0.904 local terms energy: -193.461762 where: bonds (distance) C4'-P energy: -35.736 bonds (distance) P-C4' energy: -35.200 flat angles C4'-P-C4' energy: -45.412 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -531.063307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.063307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.063307 (E_RNA) where: Base-Base interactions energy: -339.738 where: short stacking energy: -156.716 Base-Backbone interact. energy: 0.384 local terms energy: -191.708731 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -37.344 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: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -409.635012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.635012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.635012 (E_RNA) where: Base-Base interactions energy: -244.602 where: short stacking energy: -133.954 Base-Backbone interact. energy: -1.284 local terms energy: -163.749356 where: bonds (distance) C4'-P energy: -38.050 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -230.803263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.803263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.803263 (E_RNA) where: Base-Base interactions energy: -79.207 where: short stacking energy: -70.119 Base-Backbone interact. energy: 0.470 local terms energy: -152.066157 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -36.048 flat angles P-C4'-P energy: -27.950 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -311.935333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.935333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.935333 (E_RNA) where: Base-Base interactions energy: -163.282 where: short stacking energy: -94.524 Base-Backbone interact. energy: 0.571 local terms energy: -149.224978 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -25.401 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: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -790.388737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.388737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.388737 (E_RNA) where: Base-Base interactions energy: -555.673 where: short stacking energy: -209.896 Base-Backbone interact. energy: -0.864 local terms energy: -233.851532 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -29.981 tors. eta vs tors. theta energy: -63.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -795.815084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.815084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.815084 (E_RNA) where: Base-Base interactions energy: -543.924 where: short stacking energy: -221.336 Base-Backbone interact. energy: -1.258 local terms energy: -250.633103 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -715.776389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.776389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.776389 (E_RNA) where: Base-Base interactions energy: -491.108 where: short stacking energy: -200.140 Base-Backbone interact. energy: -0.802 local terms energy: -223.867199 where: bonds (distance) C4'-P energy: -42.373 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -36.636 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -737.449249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.449249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.449249 (E_RNA) where: Base-Base interactions energy: -508.516 where: short stacking energy: -219.873 Base-Backbone interact. energy: -1.344 local terms energy: -227.588869 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -66.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -607.265913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.265913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.265913 (E_RNA) where: Base-Base interactions energy: -394.439 where: short stacking energy: -175.304 Base-Backbone interact. energy: -0.896 local terms energy: -211.930566 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -588.475816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.475816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.475816 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -162.472 Base-Backbone interact. energy: -0.653 local terms energy: -213.107135 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -50.572 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -526.881193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.881193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.881193 (E_RNA) where: Base-Base interactions energy: -355.212 where: short stacking energy: -159.650 Base-Backbone interact. energy: -3.134 local terms energy: -168.536051 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -450.250318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.250318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.250318 (E_RNA) where: Base-Base interactions energy: -284.030 where: short stacking energy: -119.114 Base-Backbone interact. energy: 0.964 local terms energy: -167.184283 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -28.169 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: 8 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -219.165485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.165485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.165485 (E_RNA) where: Base-Base interactions energy: -73.647 where: short stacking energy: -59.540 Base-Backbone interact. energy: -0.503 local terms energy: -145.015294 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -5.221 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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -270.367039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.367039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.367039 (E_RNA) where: Base-Base interactions energy: -141.161 where: short stacking energy: -70.209 Base-Backbone interact. energy: -0.893 local terms energy: -128.312239 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -2.850 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: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -804.920247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.920247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.920247 (E_RNA) where: Base-Base interactions energy: -559.633 where: short stacking energy: -203.121 Base-Backbone interact. energy: -4.091 local terms energy: -241.197057 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -50.434 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -30.778 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: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -796.706929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.706929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.706929 (E_RNA) where: Base-Base interactions energy: -562.442 where: short stacking energy: -225.644 Base-Backbone interact. energy: -0.822 local terms energy: -233.442895 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -56.483 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -762.244888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.244888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.244888 (E_RNA) where: Base-Base interactions energy: -527.124 where: short stacking energy: -219.750 Base-Backbone interact. energy: 1.054 local terms energy: -236.174629 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -31.933 tors. eta vs tors. theta energy: -67.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -733.384170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.384170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.384170 (E_RNA) where: Base-Base interactions energy: -494.424 where: short stacking energy: -213.507 Base-Backbone interact. energy: -0.679 local terms energy: -238.280661 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -646.206447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.206447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.206447 (E_RNA) where: Base-Base interactions energy: -436.941 where: short stacking energy: -191.761 Base-Backbone interact. energy: -1.013 local terms energy: -208.252724 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -53.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -591.129050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.129050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.129050 (E_RNA) where: Base-Base interactions energy: -406.960 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.720 local terms energy: -183.448712 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -45.576 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -515.115129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.115129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.115129 (E_RNA) where: Base-Base interactions energy: -341.258 where: short stacking energy: -147.773 Base-Backbone interact. energy: -1.386 local terms energy: -172.471582 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -32.020 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: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -445.962076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.962076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.962076 (E_RNA) where: Base-Base interactions energy: -277.342 where: short stacking energy: -135.642 Base-Backbone interact. energy: -1.128 local terms energy: -167.492085 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -45.301 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -23.155 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: 9, replica: 9 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -307.720610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.720610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.720610 (E_RNA) where: Base-Base interactions energy: -159.621 where: short stacking energy: -79.787 Base-Backbone interact. energy: -0.637 local terms energy: -147.463011 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -44.436 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -215.858722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.858722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.858722 (E_RNA) where: Base-Base interactions energy: -81.289 where: short stacking energy: -60.403 Base-Backbone interact. energy: -0.776 local terms energy: -133.793446 where: bonds (distance) C4'-P energy: -36.907 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: 11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -796.528658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.528658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.528658 (E_RNA) where: Base-Base interactions energy: -557.175 where: short stacking energy: -215.634 Base-Backbone interact. energy: -2.246 local terms energy: -237.107606 where: bonds (distance) C4'-P energy: -53.105 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -59.849 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -771.429829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.429829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.429829 (E_RNA) where: Base-Base interactions energy: -533.053 where: short stacking energy: -216.402 Base-Backbone interact. energy: -1.030 local terms energy: -237.346582 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -68.648 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -793.367538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.367538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.367538 (E_RNA) where: Base-Base interactions energy: -552.202 where: short stacking energy: -239.579 Base-Backbone interact. energy: -0.201 local terms energy: -240.964997 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -66.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -740.709727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.709727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.709727 (E_RNA) where: Base-Base interactions energy: -522.978 where: short stacking energy: -217.260 Base-Backbone interact. energy: -0.058 local terms energy: -217.673433 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -50.172 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -59.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -629.343717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.343717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.343717 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -198.166 Base-Backbone interact. energy: 1.621 local terms energy: -198.936856 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -54.613 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: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -597.871972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.871972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871972 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -183.159 Base-Backbone interact. energy: -0.740 local terms energy: -197.143534 where: bonds (distance) C4'-P energy: -40.525 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -46.192 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: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -519.031994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.031994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.031994 (E_RNA) where: Base-Base interactions energy: -334.890 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.890 local terms energy: -183.252178 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -455.210268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.210268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.210268 (E_RNA) where: Base-Base interactions energy: -284.485 where: short stacking energy: -139.290 Base-Backbone interact. energy: -1.426 local terms energy: -169.299003 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -44.369 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -27.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -313.996891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.996891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.996891 (E_RNA) where: Base-Base interactions energy: -173.199 where: short stacking energy: -98.366 Base-Backbone interact. energy: 1.050 local terms energy: -141.847409 where: bonds (distance) C4'-P energy: -37.405 bonds (distance) P-C4' energy: -34.820 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -16.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -204.790576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.790576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.790576 (E_RNA) where: Base-Base interactions energy: -66.473 where: short stacking energy: -64.995 Base-Backbone interact. energy: -0.036 local terms energy: -138.281679 where: bonds (distance) C4'-P energy: -47.517 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -5.230 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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -828.374497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.374497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.374497 (E_RNA) where: Base-Base interactions energy: -594.164 where: short stacking energy: -230.227 Base-Backbone interact. energy: -2.889 local terms energy: -231.320620 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -50.026 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -64.944 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -771.739870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.739870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.739870 (E_RNA) where: Base-Base interactions energy: -531.812 where: short stacking energy: -213.178 Base-Backbone interact. energy: 1.223 local terms energy: -241.151374 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -51.459 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -68.426 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -790.157621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.157621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.157621 (E_RNA) where: Base-Base interactions energy: -554.779 where: short stacking energy: -244.503 Base-Backbone interact. energy: 0.618 local terms energy: -235.996357 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -73.093 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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -725.988423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.988423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.988423 (E_RNA) where: Base-Base interactions energy: -497.367 where: short stacking energy: -193.529 Base-Backbone interact. energy: -0.715 local terms energy: -227.906489 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -34.152 tors. eta vs tors. theta energy: -61.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -657.564944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.564944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.564944 (E_RNA) where: Base-Base interactions energy: -427.090 where: short stacking energy: -205.842 Base-Backbone interact. energy: 1.370 local terms energy: -231.844745 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -52.127 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -55.142 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: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -605.513884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.513884 (E_RNA) where: Base-Base interactions energy: -401.560 where: short stacking energy: -185.779 Base-Backbone interact. energy: 0.405 local terms energy: -204.359503 where: bonds (distance) C4'-P energy: -37.259 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -515.204290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.204290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.204290 (E_RNA) where: Base-Base interactions energy: -331.894 where: short stacking energy: -144.441 Base-Backbone interact. energy: 0.072 local terms energy: -183.382399 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -45.324 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -33.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -453.916135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.916135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.916135 (E_RNA) where: Base-Base interactions energy: -289.046 where: short stacking energy: -138.237 Base-Backbone interact. energy: -1.485 local terms energy: -163.385169 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -332.374768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.374768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.374768 (E_RNA) where: Base-Base interactions energy: -183.919 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.933 local terms energy: -147.522798 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -37.877 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -192.780936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.780936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.780936 (E_RNA) where: Base-Base interactions energy: -69.920 where: short stacking energy: -69.100 Base-Backbone interact. energy: 1.560 local terms energy: -124.421764 where: bonds (distance) C4'-P energy: -51.814 bonds (distance) P-C4' energy: -35.456 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: 4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -815.330792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.330792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.330792 (E_RNA) where: Base-Base interactions energy: -583.773 where: short stacking energy: -227.411 Base-Backbone interact. energy: -1.857 local terms energy: -229.700602 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -49.448 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -66.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -778.272245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.272245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.272245 (E_RNA) where: Base-Base interactions energy: -532.708 where: short stacking energy: -236.881 Base-Backbone interact. energy: -0.619 local terms energy: -244.945326 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -54.578 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -69.112 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: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -777.466254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.466254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.466254 (E_RNA) where: Base-Base interactions energy: -546.586 where: short stacking energy: -231.118 Base-Backbone interact. energy: 2.972 local terms energy: -233.852814 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -47.956 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -65.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -736.900510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.900510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.900510 (E_RNA) where: Base-Base interactions energy: -520.384 where: short stacking energy: -211.223 Base-Backbone interact. energy: -1.517 local terms energy: -214.999908 where: bonds (distance) C4'-P energy: -49.550 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -634.449235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.449235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.449235 (E_RNA) where: Base-Base interactions energy: -414.591 where: short stacking energy: -177.254 Base-Backbone interact. energy: -0.877 local terms energy: -218.980975 where: bonds (distance) C4'-P energy: -43.341 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -597.042042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.042042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.042042 (E_RNA) where: Base-Base interactions energy: -397.843 where: short stacking energy: -192.403 Base-Backbone interact. energy: -0.465 local terms energy: -198.734503 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -496.884378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.884378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.884378 (E_RNA) where: Base-Base interactions energy: -308.235 where: short stacking energy: -141.794 Base-Backbone interact. energy: -2.622 local terms energy: -186.026490 where: bonds (distance) C4'-P energy: -36.654 bonds (distance) P-C4' energy: -38.258 flat angles C4'-P-C4' energy: -52.511 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -446.497949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.497949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.497949 (E_RNA) where: Base-Base interactions energy: -288.429 where: short stacking energy: -123.848 Base-Backbone interact. energy: -1.344 local terms energy: -156.725148 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -300.523653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.523653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.523653 (E_RNA) where: Base-Base interactions energy: -159.019 where: short stacking energy: -75.571 Base-Backbone interact. energy: -1.978 local terms energy: -139.526717 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -34.156 flat angles C4'-P-C4' energy: -36.404 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -209.398611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.398611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.398611 (E_RNA) where: Base-Base interactions energy: -73.704 where: short stacking energy: -61.772 Base-Backbone interact. energy: 2.588 local terms energy: -138.283117 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -28.612 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -802.594102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.594102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.594102 (E_RNA) where: Base-Base interactions energy: -574.023 where: short stacking energy: -229.548 Base-Backbone interact. energy: -0.996 local terms energy: -227.574246 where: bonds (distance) C4'-P energy: -36.198 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -62.245 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: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -771.816636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.816636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.816636 (E_RNA) where: Base-Base interactions energy: -526.750 where: short stacking energy: -227.775 Base-Backbone interact. energy: -0.873 local terms energy: -244.193295 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -46.276 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -34.588 tors. eta vs tors. theta energy: -74.244 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: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -792.612894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.612894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.612894 (E_RNA) where: Base-Base interactions energy: -554.979 where: short stacking energy: -230.181 Base-Backbone interact. energy: -1.407 local terms energy: -236.226526 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -67.879 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: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -714.145309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.145309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.145309 (E_RNA) where: Base-Base interactions energy: -498.104 where: short stacking energy: -192.134 Base-Backbone interact. energy: -1.267 local terms energy: -214.774371 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -51.668 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -596.414276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.414276 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -175.073 Base-Backbone interact. energy: -0.361 local terms energy: -210.308707 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -50.390 flat angles C4'-P-C4' energy: -38.079 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -52.014 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -616.283618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.283618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.283618 (E_RNA) where: Base-Base interactions energy: -407.011 where: short stacking energy: -158.475 Base-Backbone interact. energy: -1.167 local terms energy: -208.105708 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -507.889153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.889153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.889153 (E_RNA) where: Base-Base interactions energy: -323.200 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.715 local terms energy: -183.973827 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -47.876 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -37.586 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: 392 Temperature: 1.250000 Total energy: -478.171886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.171886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.171886 (E_RNA) where: Base-Base interactions energy: -302.841 where: short stacking energy: -134.401 Base-Backbone interact. energy: -0.463 local terms energy: -174.867612 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -47.122 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -311.975553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.975553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.975553 (E_RNA) where: Base-Base interactions energy: -169.840 where: short stacking energy: -94.023 Base-Backbone interact. energy: 0.085 local terms energy: -142.219890 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -11.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -216.255383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.255383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.255383 (E_RNA) where: Base-Base interactions energy: -83.075 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.181 local terms energy: -133.000010 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -36.547 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: 1.561 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: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -808.625418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.625418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.625418 (E_RNA) where: Base-Base interactions energy: -566.957 where: short stacking energy: -228.369 Base-Backbone interact. energy: 0.078 local terms energy: -241.746130 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -52.889 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -61.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -796.780935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.780935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.780935 (E_RNA) where: Base-Base interactions energy: -552.630 where: short stacking energy: -243.614 Base-Backbone interact. energy: -0.681 local terms energy: -243.470054 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -47.868 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -762.852752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.852752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.852752 (E_RNA) where: Base-Base interactions energy: -530.280 where: short stacking energy: -224.395 Base-Backbone interact. energy: -0.582 local terms energy: -231.991060 where: bonds (distance) C4'-P energy: -45.047 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -60.580 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: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -726.451820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.451820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.451820 (E_RNA) where: Base-Base interactions energy: -500.531 where: short stacking energy: -197.182 Base-Backbone interact. energy: -0.909 local terms energy: -225.011872 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -60.463 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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -636.702663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.702663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.702663 (E_RNA) where: Base-Base interactions energy: -421.784 where: short stacking energy: -199.458 Base-Backbone interact. energy: -0.789 local terms energy: -214.130236 where: bonds (distance) C4'-P energy: -38.070 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -34.084 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -647.905553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.905553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.905553 (E_RNA) where: Base-Base interactions energy: -437.096 where: short stacking energy: -192.373 Base-Backbone interact. energy: -0.683 local terms energy: -210.126776 where: bonds (distance) C4'-P energy: -42.159 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -52.581 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -487.796240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.796240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.796240 (E_RNA) where: Base-Base interactions energy: -308.686 where: short stacking energy: -144.705 Base-Backbone interact. energy: -0.758 local terms energy: -178.352178 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -499.943882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.943882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.943882 (E_RNA) where: Base-Base interactions energy: -316.265 where: short stacking energy: -144.898 Base-Backbone interact. energy: -1.148 local terms energy: -182.531602 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -303.872459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.872459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.872459 (E_RNA) where: Base-Base interactions energy: -159.376 where: short stacking energy: -88.020 Base-Backbone interact. energy: -0.829 local terms energy: -143.667906 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -341.213449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.213449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.213449 (E_RNA) where: Base-Base interactions energy: -193.840 where: short stacking energy: -90.745 Base-Backbone interact. energy: -0.148 local terms energy: -147.225730 where: bonds (distance) C4'-P energy: -43.656 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -5.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -818.810488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.810488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.810488 (E_RNA) where: Base-Base interactions energy: -556.598 where: short stacking energy: -245.105 Base-Backbone interact. energy: -0.445 local terms energy: -261.766765 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -75.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -786.055375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.055375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.055375 (E_RNA) where: Base-Base interactions energy: -562.026 where: short stacking energy: -205.235 Base-Backbone interact. energy: -2.962 local terms energy: -221.066780 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -57.907 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: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -769.907125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.907125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.907125 (E_RNA) where: Base-Base interactions energy: -547.469 where: short stacking energy: -223.405 Base-Backbone interact. energy: -1.342 local terms energy: -221.095524 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -43.469 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -62.742 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: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -730.345541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.345541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.345541 (E_RNA) where: Base-Base interactions energy: -507.508 where: short stacking energy: -215.331 Base-Backbone interact. energy: -0.490 local terms energy: -222.347493 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -669.540990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.540990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.540990 (E_RNA) where: Base-Base interactions energy: -460.810 where: short stacking energy: -204.561 Base-Backbone interact. energy: 1.183 local terms energy: -209.913958 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -46.313 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -63.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -582.560935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.560935 (E_RNA) where: Base-Base interactions energy: -371.332 where: short stacking energy: -166.927 Base-Backbone interact. energy: -0.354 local terms energy: -210.874377 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -39.421 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -494.633455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.633455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.633455 (E_RNA) where: Base-Base interactions energy: -318.786 where: short stacking energy: -141.763 Base-Backbone interact. energy: -1.199 local terms energy: -174.648888 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -45.720 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -30.934 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: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -494.874921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.874921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.874921 (E_RNA) where: Base-Base interactions energy: -326.411 where: short stacking energy: -150.029 Base-Backbone interact. energy: 0.676 local terms energy: -169.140315 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -361.674454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.674454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.674454 (E_RNA) where: Base-Base interactions energy: -198.617 where: short stacking energy: -101.762 Base-Backbone interact. energy: 0.342 local terms energy: -163.399422 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -294.567629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.567629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.567629 (E_RNA) where: Base-Base interactions energy: -163.222 where: short stacking energy: -102.282 Base-Backbone interact. energy: -0.370 local terms energy: -130.975406 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -35.053 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -9.974 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: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -817.536992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.536992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.536992 (E_RNA) where: Base-Base interactions energy: -555.455 where: short stacking energy: -237.478 Base-Backbone interact. energy: -0.437 local terms energy: -261.644422 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -48.667 flat angles C4'-P-C4' energy: -55.814 flat angles P-C4'-P energy: -32.350 tors. eta vs tors. theta energy: -75.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -809.183551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.183551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.183551 (E_RNA) where: Base-Base interactions energy: -566.275 where: short stacking energy: -222.688 Base-Backbone interact. energy: -1.652 local terms energy: -241.257197 where: bonds (distance) C4'-P energy: -44.844 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -50.260 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -777.061129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.061129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.061129 (E_RNA) where: Base-Base interactions energy: -535.924 where: short stacking energy: -217.839 Base-Backbone interact. energy: -0.616 local terms energy: -240.521434 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -65.370 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: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -712.993021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.993021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.993021 (E_RNA) where: Base-Base interactions energy: -476.910 where: short stacking energy: -197.364 Base-Backbone interact. energy: 0.748 local terms energy: -236.830283 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -50.857 flat angles P-C4'-P energy: -36.199 tors. eta vs tors. theta energy: -57.158 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: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -678.498166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.498166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.498166 (E_RNA) where: Base-Base interactions energy: -448.776 where: short stacking energy: -194.570 Base-Backbone interact. energy: 2.520 local terms energy: -232.242500 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -58.462 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -549.348717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.348717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.348717 (E_RNA) where: Base-Base interactions energy: -352.624 where: short stacking energy: -165.754 Base-Backbone interact. energy: 0.025 local terms energy: -196.749617 where: bonds (distance) C4'-P energy: -38.129 bonds (distance) P-C4' energy: -52.679 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -542.632131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.632131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.632131 (E_RNA) where: Base-Base interactions energy: -354.218 where: short stacking energy: -155.971 Base-Backbone interact. energy: -0.690 local terms energy: -187.724003 where: bonds (distance) C4'-P energy: -40.961 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -40.540 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -484.135810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.135810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.135810 (E_RNA) where: Base-Base interactions energy: -297.563 where: short stacking energy: -131.086 Base-Backbone interact. energy: -1.403 local terms energy: -185.169947 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -330.968186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.968186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.968186 (E_RNA) where: Base-Base interactions energy: -183.922 where: short stacking energy: -97.698 Base-Backbone interact. energy: 8.851 local terms energy: -155.896531 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -46.990 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -311.956653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.956653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.956653 (E_RNA) where: Base-Base interactions energy: -160.799 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.720 local terms energy: -150.436996 where: bonds (distance) C4'-P energy: -36.276 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -36.790 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -816.255671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.255671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.255671 (E_RNA) where: Base-Base interactions energy: -580.911 where: short stacking energy: -246.772 Base-Backbone interact. energy: -0.657 local terms energy: -234.687938 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -47.849 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -73.643 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: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -800.381498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.381498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.381498 (E_RNA) where: Base-Base interactions energy: -577.761 where: short stacking energy: -220.240 Base-Backbone interact. energy: -0.983 local terms energy: -221.637145 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -53.014 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -63.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -772.982363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.982363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.982363 (E_RNA) where: Base-Base interactions energy: -539.544 where: short stacking energy: -213.939 Base-Backbone interact. energy: -1.861 local terms energy: -231.577750 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -35.238 tors. eta vs tors. theta energy: -62.155 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: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -735.735357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.735357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.735357 (E_RNA) where: Base-Base interactions energy: -488.425 where: short stacking energy: -208.346 Base-Backbone interact. energy: 1.017 local terms energy: -248.327849 where: bonds (distance) C4'-P energy: -37.560 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -70.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -653.021779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.021779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.021779 (E_RNA) where: Base-Base interactions energy: -446.722 where: short stacking energy: -184.726 Base-Backbone interact. energy: 0.169 local terms energy: -206.468573 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -39.545 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -62.982 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -550.504706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.504706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.504706 (E_RNA) where: Base-Base interactions energy: -340.099 where: short stacking energy: -153.114 Base-Backbone interact. energy: 0.725 local terms energy: -211.131154 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -40.139 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -553.655799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.655799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.655799 (E_RNA) where: Base-Base interactions energy: -373.760 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.926 local terms energy: -178.969848 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -41.385 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -41.348 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: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -510.873300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.873300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.873300 (E_RNA) where: Base-Base interactions energy: -328.633 where: short stacking energy: -162.763 Base-Backbone interact. energy: -0.626 local terms energy: -181.614383 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -39.618 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -36.006 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: 8 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -307.650059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.650059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.650059 (E_RNA) where: Base-Base interactions energy: -161.842 where: short stacking energy: -96.572 Base-Backbone interact. energy: 1.156 local terms energy: -146.963935 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -14.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -278.169577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.169577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.169577 (E_RNA) where: Base-Base interactions energy: -142.399 where: short stacking energy: -88.953 Base-Backbone interact. energy: 1.674 local terms energy: -137.445357 where: bonds (distance) C4'-P energy: -35.065 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: 0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -818.932468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.932468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.932468 (E_RNA) where: Base-Base interactions energy: -557.888 where: short stacking energy: -231.353 Base-Backbone interact. energy: -0.632 local terms energy: -260.413021 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -52.006 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -73.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -782.656168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.656168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.656168 (E_RNA) where: Base-Base interactions energy: -543.762 where: short stacking energy: -209.452 Base-Backbone interact. energy: 0.539 local terms energy: -239.433206 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -29.002 tors. eta vs tors. theta energy: -58.898 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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -745.577848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.577848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.577848 (E_RNA) where: Base-Base interactions energy: -508.634 where: short stacking energy: -206.793 Base-Backbone interact. energy: -0.344 local terms energy: -236.600459 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -50.709 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -65.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -725.870814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.870814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.870814 (E_RNA) where: Base-Base interactions energy: -497.647 where: short stacking energy: -203.663 Base-Backbone interact. energy: -0.562 local terms energy: -227.661198 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -57.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -662.525012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.525012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.525012 (E_RNA) where: Base-Base interactions energy: -446.434 where: short stacking energy: -186.267 Base-Backbone interact. energy: -1.042 local terms energy: -215.048991 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -41.068 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -54.088 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: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -564.172881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.172881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172881 (E_RNA) where: Base-Base interactions energy: -369.533 where: short stacking energy: -174.532 Base-Backbone interact. energy: -1.987 local terms energy: -192.653235 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -39.301 flat angles C4'-P-C4' energy: -41.362 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -50.482 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: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -559.096688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.096688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.096688 (E_RNA) where: Base-Base interactions energy: -367.414 where: short stacking energy: -179.274 Base-Backbone interact. energy: 0.640 local terms energy: -192.322996 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -474.267607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.267607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.267607 (E_RNA) where: Base-Base interactions energy: -308.865 where: short stacking energy: -128.896 Base-Backbone interact. energy: -0.664 local terms energy: -164.738803 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -18.090 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: 8 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -297.883507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.883507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.883507 (E_RNA) where: Base-Base interactions energy: -152.370 where: short stacking energy: -91.298 Base-Backbone interact. energy: 4.026 local terms energy: -149.539378 where: bonds (distance) C4'-P energy: -34.471 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -277.501083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.501083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.501083 (E_RNA) where: Base-Base interactions energy: -138.084 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.710 local terms energy: -138.706463 where: bonds (distance) C4'-P energy: -36.033 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -807.835211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.835211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.835211 (E_RNA) where: Base-Base interactions energy: -554.772 where: short stacking energy: -242.403 Base-Backbone interact. energy: 0.018 local terms energy: -253.081649 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -45.598 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -38.336 tors. eta vs tors. theta energy: -70.788 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: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -776.100214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.100214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.100214 (E_RNA) where: Base-Base interactions energy: -540.592 where: short stacking energy: -201.118 Base-Backbone interact. energy: -1.796 local terms energy: -233.712661 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -60.050 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -741.932192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.932192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.932192 (E_RNA) where: Base-Base interactions energy: -500.425 where: short stacking energy: -215.344 Base-Backbone interact. energy: -1.010 local terms energy: -240.496575 where: bonds (distance) C4'-P energy: -40.890 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -64.119 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: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -704.679519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.679519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.679519 (E_RNA) where: Base-Base interactions energy: -483.353 where: short stacking energy: -190.655 Base-Backbone interact. energy: -0.560 local terms energy: -220.766746 where: bonds (distance) C4'-P energy: -43.413 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -57.224 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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -688.521300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.521300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.521300 (E_RNA) where: Base-Base interactions energy: -489.674 where: short stacking energy: -175.742 Base-Backbone interact. energy: 0.354 local terms energy: -199.201539 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -54.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -595.171819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.171819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.171819 (E_RNA) where: Base-Base interactions energy: -397.611 where: short stacking energy: -176.813 Base-Backbone interact. energy: -1.364 local terms energy: -196.196993 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -45.840 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -53.511 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: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -554.111303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.111303 (E_RNA) where: Base-Base interactions energy: -365.243 where: short stacking energy: -164.794 Base-Backbone interact. energy: -1.192 local terms energy: -187.676787 where: bonds (distance) C4'-P energy: -32.059 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -496.161369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.161369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.161369 (E_RNA) where: Base-Base interactions energy: -317.821 where: short stacking energy: -137.655 Base-Backbone interact. energy: 0.076 local terms energy: -178.416589 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -32.085 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: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -293.240331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.240331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.240331 (E_RNA) where: Base-Base interactions energy: -158.382 where: short stacking energy: -97.008 Base-Backbone interact. energy: 0.745 local terms energy: -135.603131 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -2.974 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: 8 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -285.852657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.852657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.852657 (E_RNA) where: Base-Base interactions energy: -160.934 where: short stacking energy: -99.881 Base-Backbone interact. energy: -0.884 local terms energy: -124.034103 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -7.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -818.683085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.683085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.683085 (E_RNA) where: Base-Base interactions energy: -571.035 where: short stacking energy: -249.708 Base-Backbone interact. energy: -0.223 local terms energy: -247.424735 where: bonds (distance) C4'-P energy: -44.774 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -53.161 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -74.649 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: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -786.124171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.124171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.124171 (E_RNA) where: Base-Base interactions energy: -562.988 where: short stacking energy: -208.436 Base-Backbone interact. energy: 0.288 local terms energy: -223.424659 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -30.512 tors. eta vs tors. theta energy: -61.742 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -769.933884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.933884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.933884 (E_RNA) where: Base-Base interactions energy: -525.232 where: short stacking energy: -235.874 Base-Backbone interact. energy: -1.405 local terms energy: -243.296575 where: bonds (distance) C4'-P energy: -49.453 bonds (distance) P-C4' energy: -38.425 flat angles C4'-P-C4' energy: -56.050 flat angles P-C4'-P energy: -31.655 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -740.436881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.436881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.436881 (E_RNA) where: Base-Base interactions energy: -528.515 where: short stacking energy: -220.059 Base-Backbone interact. energy: -0.736 local terms energy: -211.186344 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -45.869 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -58.890 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -707.271658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.271658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.271658 (E_RNA) where: Base-Base interactions energy: -490.818 where: short stacking energy: -189.694 Base-Backbone interact. energy: -0.576 local terms energy: -215.877198 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -44.366 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -54.472 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: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -565.975497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.975497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975497 (E_RNA) where: Base-Base interactions energy: -365.959 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.461 local terms energy: -199.555269 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -27.569 tors. eta vs tors. theta energy: -41.344 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: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -567.520043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.520043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.520043 (E_RNA) where: Base-Base interactions energy: -372.665 where: short stacking energy: -171.957 Base-Backbone interact. energy: -1.202 local terms energy: -193.653230 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -45.716 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -43.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -495.090426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.090426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.090426 (E_RNA) where: Base-Base interactions energy: -326.712 where: short stacking energy: -155.056 Base-Backbone interact. energy: -2.291 local terms energy: -166.088304 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -35.428 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -306.950241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.950241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.950241 (E_RNA) where: Base-Base interactions energy: -159.537 where: short stacking energy: -92.243 Base-Backbone interact. energy: -0.772 local terms energy: -146.641123 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -41.476 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -281.427112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.427112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.427112 (E_RNA) where: Base-Base interactions energy: -136.560 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.396 local terms energy: -144.470577 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -38.202 flat angles P-C4'-P energy: -28.551 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: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -823.928857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.928857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.928857 (E_RNA) where: Base-Base interactions energy: -571.644 where: short stacking energy: -243.234 Base-Backbone interact. energy: -1.177 local terms energy: -251.108109 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -70.842 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: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -777.809963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.809963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.809963 (E_RNA) where: Base-Base interactions energy: -539.965 where: short stacking energy: -203.729 Base-Backbone interact. energy: -0.156 local terms energy: -237.689235 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -47.983 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -61.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -768.613406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.613406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.613406 (E_RNA) where: Base-Base interactions energy: -522.377 where: short stacking energy: -226.741 Base-Backbone interact. energy: 0.087 local terms energy: -246.323496 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -71.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -722.129478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.129478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.129478 (E_RNA) where: Base-Base interactions energy: -492.885 where: short stacking energy: -211.226 Base-Backbone interact. energy: -0.758 local terms energy: -228.486924 where: bonds (distance) C4'-P energy: -40.853 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -28.555 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -679.114068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.114068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.114068 (E_RNA) where: Base-Base interactions energy: -461.221 where: short stacking energy: -183.342 Base-Backbone interact. energy: -0.788 local terms energy: -217.104974 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -593.403385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.403385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.403385 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -183.607 Base-Backbone interact. energy: 0.581 local terms energy: -183.104271 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -39.932 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: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -562.848856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.848856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.848856 (E_RNA) where: Base-Base interactions energy: -366.792 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.730 local terms energy: -195.326321 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -43.335 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -456.385486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.385486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.385486 (E_RNA) where: Base-Base interactions energy: -300.636 where: short stacking energy: -128.855 Base-Backbone interact. energy: -1.725 local terms energy: -154.024973 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -22.479 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -287.589688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.589688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.589688 (E_RNA) where: Base-Base interactions energy: -155.874 where: short stacking energy: -93.313 Base-Backbone interact. energy: 0.462 local terms energy: -132.177564 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -251.679891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.679891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.679891 (E_RNA) where: Base-Base interactions energy: -138.733 where: short stacking energy: -74.739 Base-Backbone interact. energy: 3.865 local terms energy: -116.812229 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: 1.513 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: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -814.320092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.320092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.320092 (E_RNA) where: Base-Base interactions energy: -582.532 where: short stacking energy: -257.342 Base-Backbone interact. energy: -1.352 local terms energy: -230.436237 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -73.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -782.126467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.126467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.126467 (E_RNA) where: Base-Base interactions energy: -564.531 where: short stacking energy: -209.674 Base-Backbone interact. energy: -1.330 local terms energy: -216.265462 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -50.635 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -776.694745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.694745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.694745 (E_RNA) where: Base-Base interactions energy: -531.682 where: short stacking energy: -220.100 Base-Backbone interact. energy: -1.771 local terms energy: -243.242429 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -67.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -744.989310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.989310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.989310 (E_RNA) where: Base-Base interactions energy: -525.675 where: short stacking energy: -209.039 Base-Backbone interact. energy: -0.386 local terms energy: -218.928806 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -58.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -671.540169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.540169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.540169 (E_RNA) where: Base-Base interactions energy: -442.711 where: short stacking energy: -192.742 Base-Backbone interact. energy: -0.570 local terms energy: -228.258826 where: bonds (distance) C4'-P energy: -49.001 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -62.694 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -595.631915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.631915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.631915 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -173.187 Base-Backbone interact. energy: -0.941 local terms energy: -187.145365 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -47.609 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -36.386 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: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -549.196759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.196759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.196759 (E_RNA) where: Base-Base interactions energy: -373.310 where: short stacking energy: -173.010 Base-Backbone interact. energy: 0.526 local terms energy: -176.413049 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -39.392 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: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -444.552165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.552165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.552165 (E_RNA) where: Base-Base interactions energy: -262.824 where: short stacking energy: -125.938 Base-Backbone interact. energy: -0.810 local terms energy: -180.918299 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -40.538 flat angles P-C4'-P energy: -29.845 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -275.765735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.765735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.765735 (E_RNA) where: Base-Base interactions energy: -139.254 where: short stacking energy: -67.648 Base-Backbone interact. energy: -0.822 local terms energy: -135.690416 where: bonds (distance) C4'-P energy: -36.382 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: 6.513 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -231.401893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.401893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.401893 (E_RNA) where: Base-Base interactions energy: -103.586 where: short stacking energy: -81.987 Base-Backbone interact. energy: -1.193 local terms energy: -126.622792 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: 3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -828.549453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.549453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.549453 (E_RNA) where: Base-Base interactions energy: -577.743 where: short stacking energy: -241.399 Base-Backbone interact. energy: -1.402 local terms energy: -249.404747 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -58.100 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -76.310 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: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -768.133865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.133865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.133865 (E_RNA) where: Base-Base interactions energy: -539.098 where: short stacking energy: -215.829 Base-Backbone interact. energy: -2.256 local terms energy: -226.779911 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -55.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -781.004140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.004140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.004140 (E_RNA) where: Base-Base interactions energy: -533.944 where: short stacking energy: -215.413 Base-Backbone interact. energy: 0.769 local terms energy: -247.828465 where: bonds (distance) C4'-P energy: -49.983 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -50.184 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -75.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -721.483026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.483026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.483026 (E_RNA) where: Base-Base interactions energy: -504.289 where: short stacking energy: -192.415 Base-Backbone interact. energy: -0.637 local terms energy: -216.557059 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -56.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -665.226957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.226957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.226957 (E_RNA) where: Base-Base interactions energy: -460.498 where: short stacking energy: -193.971 Base-Backbone interact. energy: 0.082 local terms energy: -204.811137 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -49.164 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -56.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -569.675532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.675532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.675532 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -161.949 Base-Backbone interact. energy: 2.556 local terms energy: -192.608525 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -575.988884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.988884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988884 (E_RNA) where: Base-Base interactions energy: -373.247 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.640 local terms energy: -202.101595 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -43.630 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: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -469.081046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.081046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.081046 (E_RNA) where: Base-Base interactions energy: -303.793 where: short stacking energy: -135.199 Base-Backbone interact. energy: -0.801 local terms energy: -164.487412 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -19.536 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -280.879919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.879919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.879919 (E_RNA) where: Base-Base interactions energy: -148.167 where: short stacking energy: -94.301 Base-Backbone interact. energy: -1.639 local terms energy: -131.074288 where: bonds (distance) C4'-P energy: -37.285 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -281.274340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.274340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.274340 (E_RNA) where: Base-Base interactions energy: -142.821 where: short stacking energy: -87.670 Base-Backbone interact. energy: 0.914 local terms energy: -139.367481 where: bonds (distance) C4'-P energy: -33.538 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -2.532 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -825.521466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.521466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.521466 (E_RNA) where: Base-Base interactions energy: -572.096 where: short stacking energy: -248.828 Base-Backbone interact. energy: 1.177 local terms energy: -254.603063 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -72.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -787.476806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.476806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.476806 (E_RNA) where: Base-Base interactions energy: -540.631 where: short stacking energy: -239.494 Base-Backbone interact. energy: 0.070 local terms energy: -246.915863 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -69.940 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: 1 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -773.678987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.678987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.678987 (E_RNA) where: Base-Base interactions energy: -544.709 where: short stacking energy: -200.653 Base-Backbone interact. energy: 0.422 local terms energy: -229.392097 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -57.730 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: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -705.726290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.726290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.726290 (E_RNA) where: Base-Base interactions energy: -481.643 where: short stacking energy: -204.454 Base-Backbone interact. energy: -0.752 local terms energy: -223.330820 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -62.891 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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -662.797866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.797866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.797866 (E_RNA) where: Base-Base interactions energy: -444.334 where: short stacking energy: -190.662 Base-Backbone interact. energy: -2.192 local terms energy: -216.271821 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -59.053 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: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -572.019796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.019796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.019796 (E_RNA) where: Base-Base interactions energy: -370.607 where: short stacking energy: -169.229 Base-Backbone interact. energy: -0.242 local terms energy: -201.170731 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -40.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -584.928989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.928989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.928989 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.310 local terms energy: -206.699592 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -44.547 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -430.845608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.845608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.845608 (E_RNA) where: Base-Base interactions energy: -272.321 where: short stacking energy: -132.273 Base-Backbone interact. energy: -0.626 local terms energy: -157.898895 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -35.673 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -18.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -299.281264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.281264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.281264 (E_RNA) where: Base-Base interactions energy: -135.169 where: short stacking energy: -75.844 Base-Backbone interact. energy: -0.632 local terms energy: -163.480425 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -47.852 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -10.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -245.340444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.340444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.340444 (E_RNA) where: Base-Base interactions energy: -124.984 where: short stacking energy: -67.512 Base-Backbone interact. energy: -1.164 local terms energy: -119.192489 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -37.891 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: 3.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -824.845139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.845139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.845139 (E_RNA) where: Base-Base interactions energy: -580.071 where: short stacking energy: -252.066 Base-Backbone interact. energy: -1.030 local terms energy: -243.744733 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -76.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -783.443922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.443922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.443922 (E_RNA) where: Base-Base interactions energy: -546.642 where: short stacking energy: -228.948 Base-Backbone interact. energy: -0.760 local terms energy: -236.041430 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -51.874 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -69.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -780.682965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.682965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.682965 (E_RNA) where: Base-Base interactions energy: -548.044 where: short stacking energy: -202.820 Base-Backbone interact. energy: -2.537 local terms energy: -230.101553 where: bonds (distance) C4'-P energy: -49.131 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -60.209 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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -741.998426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.998426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.998426 (E_RNA) where: Base-Base interactions energy: -526.669 where: short stacking energy: -225.709 Base-Backbone interact. energy: -1.810 local terms energy: -213.519019 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -62.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -646.248871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.248871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.248871 (E_RNA) where: Base-Base interactions energy: -439.698 where: short stacking energy: -179.887 Base-Backbone interact. energy: -0.552 local terms energy: -205.998823 where: bonds (distance) C4'-P energy: -41.730 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -51.660 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: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -552.832372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.832372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.832372 (E_RNA) where: Base-Base interactions energy: -365.685 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.361 local terms energy: -186.786608 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -40.972 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -572.176633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.176633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.176633 (E_RNA) where: Base-Base interactions energy: -367.113 where: short stacking energy: -170.057 Base-Backbone interact. energy: -0.778 local terms energy: -204.285379 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -45.918 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -46.592 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: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -382.911152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.911152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.911152 (E_RNA) where: Base-Base interactions energy: -243.878 where: short stacking energy: -97.520 Base-Backbone interact. energy: 0.877 local terms energy: -139.910808 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -232.547422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.547422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.547422 (E_RNA) where: Base-Base interactions energy: -84.409 where: short stacking energy: -81.374 Base-Backbone interact. energy: -0.622 local terms energy: -147.515937 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -1.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -262.201316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.201316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.201316 (E_RNA) where: Base-Base interactions energy: -109.420 where: short stacking energy: -66.054 Base-Backbone interact. energy: 0.590 local terms energy: -153.371098 where: bonds (distance) C4'-P energy: -39.131 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -32.969 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: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -806.079698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.079698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.079698 (E_RNA) where: Base-Base interactions energy: -551.233 where: short stacking energy: -237.023 Base-Backbone interact. energy: -1.139 local terms energy: -253.708317 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -48.662 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -73.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -794.283936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.283936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.283936 (E_RNA) where: Base-Base interactions energy: -552.696 where: short stacking energy: -249.422 Base-Backbone interact. energy: -0.577 local terms energy: -241.011121 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -34.065 flat angles C4'-P-C4' energy: -51.815 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -75.329 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: 405 Temperature: 1.000000 Total energy: -779.564286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.564286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.564286 (E_RNA) where: Base-Base interactions energy: -560.145 where: short stacking energy: -223.943 Base-Backbone interact. energy: -2.144 local terms energy: -217.275916 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -41.504 flat angles C4'-P-C4' energy: -49.609 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -55.313 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -661.772303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.772303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.772303 (E_RNA) where: Base-Base interactions energy: -455.041 where: short stacking energy: -200.465 Base-Backbone interact. energy: -0.141 local terms energy: -206.590502 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -52.544 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: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -721.366920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.366920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.366920 (E_RNA) where: Base-Base interactions energy: -490.971 where: short stacking energy: -195.030 Base-Backbone interact. energy: -0.985 local terms energy: -229.411019 where: bonds (distance) C4'-P energy: -47.793 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -34.743 tors. eta vs tors. theta energy: -59.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -571.850915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.850915 (E_RNA) where: Base-Base interactions energy: -374.765 where: short stacking energy: -151.810 Base-Backbone interact. energy: -2.051 local terms energy: -195.035094 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -42.622 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -34.257 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: 405 Temperature: 1.200000 Total energy: -524.447798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.447798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.447798 (E_RNA) where: Base-Base interactions energy: -337.833 where: short stacking energy: -163.366 Base-Backbone interact. energy: -1.690 local terms energy: -184.924994 where: bonds (distance) C4'-P energy: -35.310 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -369.302514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.302514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.302514 (E_RNA) where: Base-Base interactions energy: -217.893 where: short stacking energy: -110.140 Base-Backbone interact. energy: -1.879 local terms energy: -149.529924 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -39.338 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -13.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -230.441359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.441359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.441359 (E_RNA) where: Base-Base interactions energy: -112.240 where: short stacking energy: -64.597 Base-Backbone interact. energy: -1.395 local terms energy: -116.806695 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: 6.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -213.205454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.205454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.205454 (E_RNA) where: Base-Base interactions energy: -76.496 where: short stacking energy: -68.536 Base-Backbone interact. energy: 1.211 local terms energy: -137.920954 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -7.493 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: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -812.375601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.375601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.375601 (E_RNA) where: Base-Base interactions energy: -563.741 where: short stacking energy: -239.215 Base-Backbone interact. energy: 0.266 local terms energy: -248.900830 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -35.944 tors. eta vs tors. theta energy: -68.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -774.215841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.215841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.215841 (E_RNA) where: Base-Base interactions energy: -523.531 where: short stacking energy: -227.195 Base-Backbone interact. energy: -2.587 local terms energy: -248.097276 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -51.289 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -777.855613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.855613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.855613 (E_RNA) where: Base-Base interactions energy: -545.353 where: short stacking energy: -200.906 Base-Backbone interact. energy: 0.998 local terms energy: -233.500706 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -53.788 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: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -687.315735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.315735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.315735 (E_RNA) where: Base-Base interactions energy: -472.476 where: short stacking energy: -190.487 Base-Backbone interact. energy: -0.217 local terms energy: -214.622963 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -46.748 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -25.477 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -722.319343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.319343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.319343 (E_RNA) where: Base-Base interactions energy: -503.065 where: short stacking energy: -204.575 Base-Backbone interact. energy: -1.245 local terms energy: -218.009571 where: bonds (distance) C4'-P energy: -40.360 bonds (distance) P-C4' energy: -46.211 flat angles C4'-P-C4' energy: -46.149 flat angles P-C4'-P energy: -28.017 tors. eta vs tors. theta energy: -57.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -547.754060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.754060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.754060 (E_RNA) where: Base-Base interactions energy: -356.037 where: short stacking energy: -160.118 Base-Backbone interact. energy: -1.754 local terms energy: -189.963162 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -35.794 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: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -503.337279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.337279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.337279 (E_RNA) where: Base-Base interactions energy: -326.569 where: short stacking energy: -126.185 Base-Backbone interact. energy: -0.828 local terms energy: -175.940206 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -43.107 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -22.151 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: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -367.972908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.972908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.972908 (E_RNA) where: Base-Base interactions energy: -219.009 where: short stacking energy: -92.683 Base-Backbone interact. energy: -1.304 local terms energy: -147.660570 where: bonds (distance) C4'-P energy: -40.727 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -10.692 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -216.806315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.806315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.806315 (E_RNA) where: Base-Base interactions energy: -72.367 where: short stacking energy: -68.510 Base-Backbone interact. energy: -1.671 local terms energy: -142.768136 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: 0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -302.005150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.005150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.005150 (E_RNA) where: Base-Base interactions energy: -154.065 where: short stacking energy: -93.958 Base-Backbone interact. energy: -0.874 local terms energy: -147.066022 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -816.383669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.383669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.383669 (E_RNA) where: Base-Base interactions energy: -561.051 where: short stacking energy: -241.901 Base-Backbone interact. energy: -0.902 local terms energy: -254.430869 where: bonds (distance) C4'-P energy: -52.522 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -53.660 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -65.810 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -790.266672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.266672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.266672 (E_RNA) where: Base-Base interactions energy: -564.592 where: short stacking energy: -200.557 Base-Backbone interact. energy: -0.866 local terms energy: -224.808884 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -29.556 tors. eta vs tors. theta energy: -53.056 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -764.690712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.690712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.690712 (E_RNA) where: Base-Base interactions energy: -526.180 where: short stacking energy: -215.951 Base-Backbone interact. energy: 0.133 local terms energy: -238.643611 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -36.476 tors. eta vs tors. theta energy: -72.377 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: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -680.026608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.026608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.026608 (E_RNA) where: Base-Base interactions energy: -465.332 where: short stacking energy: -188.919 Base-Backbone interact. energy: -0.623 local terms energy: -214.071108 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -48.901 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -58.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -746.747181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.747181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.747181 (E_RNA) where: Base-Base interactions energy: -509.534 where: short stacking energy: -208.949 Base-Backbone interact. energy: 0.734 local terms energy: -237.946290 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -561.497186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497186 (E_RNA) where: Base-Base interactions energy: -375.202 where: short stacking energy: -176.484 Base-Backbone interact. energy: -0.292 local terms energy: -186.004042 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -36.846 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -504.064375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.064375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064375 (E_RNA) where: Base-Base interactions energy: -320.627 where: short stacking energy: -149.003 Base-Backbone interact. energy: -0.812 local terms energy: -182.625849 where: bonds (distance) C4'-P energy: -38.336 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -389.344546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.344546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.344546 (E_RNA) where: Base-Base interactions energy: -224.748 where: short stacking energy: -116.652 Base-Backbone interact. energy: -0.987 local terms energy: -163.609904 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -37.990 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -20.562 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: 407 Temperature: 1.300000 Total energy: -250.785838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.785838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.785838 (E_RNA) where: Base-Base interactions energy: -135.750 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.674 local terms energy: -114.361992 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -37.223 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: 5.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -319.045063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.045063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.045063 (E_RNA) where: Base-Base interactions energy: -186.280 where: short stacking energy: -95.888 Base-Backbone interact. energy: 0.680 local terms energy: -133.444609 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -816.689686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.689686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.689686 (E_RNA) where: Base-Base interactions energy: -573.835 where: short stacking energy: -214.324 Base-Backbone interact. energy: -1.335 local terms energy: -241.520210 where: bonds (distance) C4'-P energy: -45.970 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -53.886 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -61.998 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: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -794.212183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.212183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.212183 (E_RNA) where: Base-Base interactions energy: -553.769 where: short stacking energy: -230.835 Base-Backbone interact. energy: -0.193 local terms energy: -240.249426 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -45.787 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -69.618 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -763.538452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.538452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.538452 (E_RNA) where: Base-Base interactions energy: -523.003 where: short stacking energy: -219.530 Base-Backbone interact. energy: -0.323 local terms energy: -240.212454 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -42.997 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -60.956 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: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -669.311995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.311995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.311995 (E_RNA) where: Base-Base interactions energy: -446.999 where: short stacking energy: -183.641 Base-Backbone interact. energy: -0.825 local terms energy: -221.487775 where: bonds (distance) C4'-P energy: -33.576 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -28.696 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: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -714.471990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.471990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.471990 (E_RNA) where: Base-Base interactions energy: -488.885 where: short stacking energy: -198.044 Base-Backbone interact. energy: -1.437 local terms energy: -224.149691 where: bonds (distance) C4'-P energy: -41.540 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -55.964 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -560.775332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.775332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.775332 (E_RNA) where: Base-Base interactions energy: -366.555 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.367 local terms energy: -193.852962 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -512.815406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.815406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.815406 (E_RNA) where: Base-Base interactions energy: -326.601 where: short stacking energy: -156.496 Base-Backbone interact. energy: 0.718 local terms energy: -186.931920 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -40.298 flat angles C4'-P-C4' energy: -38.945 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -375.706292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.706292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.706292 (E_RNA) where: Base-Base interactions energy: -209.618 where: short stacking energy: -101.993 Base-Backbone interact. energy: 0.474 local terms energy: -166.562239 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -41.786 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -15.840 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: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -305.788666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.788666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.788666 (E_RNA) where: Base-Base interactions energy: -180.214 where: short stacking energy: -104.429 Base-Backbone interact. energy: 2.068 local terms energy: -127.643003 where: bonds (distance) C4'-P energy: -32.559 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -314.560878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.560878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.560878 (E_RNA) where: Base-Base interactions energy: -163.005 where: short stacking energy: -86.348 Base-Backbone interact. energy: 0.137 local terms energy: -151.693227 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -36.259 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -811.936816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.936816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.936816 (E_RNA) where: Base-Base interactions energy: -576.901 where: short stacking energy: -228.913 Base-Backbone interact. energy: -2.581 local terms energy: -232.455327 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -53.241 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -796.284028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.284028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.284028 (E_RNA) where: Base-Base interactions energy: -545.721 where: short stacking energy: -234.596 Base-Backbone interact. energy: -0.300 local terms energy: -250.263522 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -770.461563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.461563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.461563 (E_RNA) where: Base-Base interactions energy: -532.422 where: short stacking energy: -242.143 Base-Backbone interact. energy: -0.671 local terms energy: -237.368667 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -745.371344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.371344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.371344 (E_RNA) where: Base-Base interactions energy: -525.405 where: short stacking energy: -217.588 Base-Backbone interact. energy: -0.495 local terms energy: -219.471309 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -69.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -657.745524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.745524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.745524 (E_RNA) where: Base-Base interactions energy: -456.374 where: short stacking energy: -206.156 Base-Backbone interact. energy: -0.468 local terms energy: -200.904187 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -55.158 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -582.382566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.382566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.382566 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -177.280 Base-Backbone interact. energy: -0.745 local terms energy: -205.891709 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -45.730 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -44.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -530.085486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.085486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.085486 (E_RNA) where: Base-Base interactions energy: -334.026 where: short stacking energy: -149.817 Base-Backbone interact. energy: -1.040 local terms energy: -195.019518 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -321.131717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.131717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.131717 (E_RNA) where: Base-Base interactions energy: -175.702 where: short stacking energy: -94.702 Base-Backbone interact. energy: -0.873 local terms energy: -144.557047 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -11.790 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: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -321.134562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.134562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.134562 (E_RNA) where: Base-Base interactions energy: -154.764 where: short stacking energy: -95.650 Base-Backbone interact. energy: 0.088 local terms energy: -166.458550 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -15.501 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: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -309.892638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.892638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.892638 (E_RNA) where: Base-Base interactions energy: -163.105 where: short stacking energy: -90.486 Base-Backbone interact. energy: -1.650 local terms energy: -145.137417 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -807.888758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.888758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.888758 (E_RNA) where: Base-Base interactions energy: -572.807 where: short stacking energy: -219.411 Base-Backbone interact. energy: -1.536 local terms energy: -233.545558 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -25.259 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: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -794.974006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.974006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.974006 (E_RNA) where: Base-Base interactions energy: -539.089 where: short stacking energy: -237.773 Base-Backbone interact. energy: -0.384 local terms energy: -255.501307 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -46.489 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -39.247 tors. eta vs tors. theta energy: -71.676 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: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -760.058370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.058370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.058370 (E_RNA) where: Base-Base interactions energy: -518.631 where: short stacking energy: -231.293 Base-Backbone interact. energy: -0.439 local terms energy: -240.988530 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -71.026 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: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -760.519722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.519722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.519722 (E_RNA) where: Base-Base interactions energy: -521.856 where: short stacking energy: -210.177 Base-Backbone interact. energy: -2.667 local terms energy: -235.996788 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -65.409 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: 410 Temperature: 1.100000 Total energy: -648.813784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.813784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.813784 (E_RNA) where: Base-Base interactions energy: -425.414 where: short stacking energy: -188.972 Base-Backbone interact. energy: 0.553 local terms energy: -223.952760 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -45.612 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -56.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -615.518662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.518662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.518662 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.851 local terms energy: -196.576007 where: bonds (distance) C4'-P energy: -37.550 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -41.146 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: 410 Temperature: 1.200000 Total energy: -543.321086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.321086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.321086 (E_RNA) where: Base-Base interactions energy: -356.905 where: short stacking energy: -184.624 Base-Backbone interact. energy: 1.046 local terms energy: -187.462080 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -28.451 tors. eta vs tors. theta energy: -51.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -327.447166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.447166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.447166 (E_RNA) where: Base-Base interactions energy: -159.658 where: short stacking energy: -77.073 Base-Backbone interact. energy: -0.844 local terms energy: -166.944662 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -49.602 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -276.904898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.904898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.904898 (E_RNA) where: Base-Base interactions energy: -143.819 where: short stacking energy: -67.036 Base-Backbone interact. energy: 1.802 local terms energy: -134.887719 where: bonds (distance) C4'-P energy: -39.196 bonds (distance) P-C4' energy: -51.643 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -265.118931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.118931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.118931 (E_RNA) where: Base-Base interactions energy: -127.331 where: short stacking energy: -63.723 Base-Backbone interact. energy: 0.231 local terms energy: -138.018572 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -40.025 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -814.611891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.611891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.611891 (E_RNA) where: Base-Base interactions energy: -575.266 where: short stacking energy: -222.224 Base-Backbone interact. energy: 0.314 local terms energy: -239.660074 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -67.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -773.166644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.166644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.166644 (E_RNA) where: Base-Base interactions energy: -533.727 where: short stacking energy: -236.158 Base-Backbone interact. energy: -0.972 local terms energy: -238.467630 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -67.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -771.802982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.802982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.802982 (E_RNA) where: Base-Base interactions energy: -542.330 where: short stacking energy: -228.486 Base-Backbone interact. energy: -0.302 local terms energy: -229.171159 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -69.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -735.230476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.230476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.230476 (E_RNA) where: Base-Base interactions energy: -511.353 where: short stacking energy: -208.182 Base-Backbone interact. energy: -1.445 local terms energy: -222.432430 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -44.689 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -65.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -640.790647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.790647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.790647 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -175.291 Base-Backbone interact. energy: -0.549 local terms energy: -209.385903 where: bonds (distance) C4'-P energy: -39.561 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -51.236 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -578.421430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.421430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.421430 (E_RNA) where: Base-Base interactions energy: -398.274 where: short stacking energy: -158.578 Base-Backbone interact. energy: 0.857 local terms energy: -181.003748 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -37.125 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -526.488799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.488799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.488799 (E_RNA) where: Base-Base interactions energy: -339.052 where: short stacking energy: -152.979 Base-Backbone interact. energy: -2.193 local terms energy: -185.243860 where: bonds (distance) C4'-P energy: -42.020 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -330.746822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.746822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.746822 (E_RNA) where: Base-Base interactions energy: -181.552 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.821 local terms energy: -148.374247 where: bonds (distance) C4'-P energy: -34.295 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -43.582 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -10.984 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: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -314.954157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.954157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.954157 (E_RNA) where: Base-Base interactions energy: -173.466 where: short stacking energy: -92.526 Base-Backbone interact. energy: 1.352 local terms energy: -142.839840 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -254.131193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.131193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.131193 (E_RNA) where: Base-Base interactions energy: -118.928 where: short stacking energy: -64.520 Base-Backbone interact. energy: 6.476 local terms energy: -141.679284 where: bonds (distance) C4'-P energy: -38.062 bonds (distance) P-C4' energy: -49.982 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: 4.965 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -788.862048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.862048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.862048 (E_RNA) where: Base-Base interactions energy: -549.190 where: short stacking energy: -232.891 Base-Backbone interact. energy: -1.155 local terms energy: -238.517435 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -20.740 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: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -795.313436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.313436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.313436 (E_RNA) where: Base-Base interactions energy: -565.371 where: short stacking energy: -213.280 Base-Backbone interact. energy: -3.430 local terms energy: -226.511744 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -52.619 flat angles P-C4'-P energy: -28.822 tors. eta vs tors. theta energy: -56.751 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: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -776.889484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.889484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.889484 (E_RNA) where: Base-Base interactions energy: -539.368 where: short stacking energy: -220.152 Base-Backbone interact. energy: -0.509 local terms energy: -237.012393 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -45.477 flat angles P-C4'-P energy: -37.024 tors. eta vs tors. theta energy: -67.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -756.412715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.412715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.412715 (E_RNA) where: Base-Base interactions energy: -520.055 where: short stacking energy: -220.407 Base-Backbone interact. energy: -1.030 local terms energy: -235.327798 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -69.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -664.058088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.058088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.058088 (E_RNA) where: Base-Base interactions energy: -443.810 where: short stacking energy: -216.405 Base-Backbone interact. energy: -0.212 local terms energy: -220.035765 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -30.648 tors. eta vs tors. theta energy: -60.057 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -603.157085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.157085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.157085 (E_RNA) where: Base-Base interactions energy: -396.289 where: short stacking energy: -178.224 Base-Backbone interact. energy: -0.331 local terms energy: -206.537592 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -39.423 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -550.088480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.088480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.088480 (E_RNA) where: Base-Base interactions energy: -369.768 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.843 local terms energy: -179.476841 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -33.032 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -344.069351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.069351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.069351 (E_RNA) where: Base-Base interactions energy: -186.023 where: short stacking energy: -89.760 Base-Backbone interact. energy: 0.420 local terms energy: -158.465752 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -6.183 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: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -323.670331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670331 (E_RNA) where: Base-Base interactions energy: -173.580 where: short stacking energy: -99.770 Base-Backbone interact. energy: 0.315 local terms energy: -150.405643 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -20.649 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: 412 Temperature: 1.350000 Total energy: -201.155961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.155961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.155961 (E_RNA) where: Base-Base interactions energy: -55.885 where: short stacking energy: -43.091 Base-Backbone interact. energy: -0.992 local terms energy: -144.278382 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -44.323 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: 8.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -790.510075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.510075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.510075 (E_RNA) where: Base-Base interactions energy: -552.946 where: short stacking energy: -227.739 Base-Backbone interact. energy: -0.280 local terms energy: -237.284830 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -51.744 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -69.161 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: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -768.930529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.930529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.930529 (E_RNA) where: Base-Base interactions energy: -540.116 where: short stacking energy: -220.406 Base-Backbone interact. energy: -1.488 local terms energy: -227.326400 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -28.717 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -771.128371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.128371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.128371 (E_RNA) where: Base-Base interactions energy: -545.991 where: short stacking energy: -232.652 Base-Backbone interact. energy: -0.647 local terms energy: -224.490293 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -69.886 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -759.833765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.833765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.833765 (E_RNA) where: Base-Base interactions energy: -522.499 where: short stacking energy: -215.539 Base-Backbone interact. energy: -1.251 local terms energy: -236.083245 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -45.206 flat angles C4'-P-C4' energy: -51.834 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -651.102917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.102917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.102917 (E_RNA) where: Base-Base interactions energy: -419.417 where: short stacking energy: -198.314 Base-Backbone interact. energy: 0.135 local terms energy: -231.820485 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -63.023 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -536.313445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.313445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.313445 (E_RNA) where: Base-Base interactions energy: -351.678 where: short stacking energy: -155.863 Base-Backbone interact. energy: -1.488 local terms energy: -183.146883 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -527.126693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.126693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.126693 (E_RNA) where: Base-Base interactions energy: -339.469 where: short stacking energy: -139.120 Base-Backbone interact. energy: 1.087 local terms energy: -188.744814 where: bonds (distance) C4'-P energy: -38.767 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -33.156 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: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -334.870106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.870106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.870106 (E_RNA) where: Base-Base interactions energy: -177.527 where: short stacking energy: -115.107 Base-Backbone interact. energy: -0.476 local terms energy: -156.867199 where: bonds (distance) C4'-P energy: -35.773 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -323.361864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.361864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.361864 (E_RNA) where: Base-Base interactions energy: -166.375 where: short stacking energy: -100.774 Base-Backbone interact. energy: 0.537 local terms energy: -157.524539 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -241.276815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.276815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.276815 (E_RNA) where: Base-Base interactions energy: -106.224 where: short stacking energy: -68.008 Base-Backbone interact. energy: -0.858 local terms energy: -134.195352 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -788.996761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.996761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.996761 (E_RNA) where: Base-Base interactions energy: -550.505 where: short stacking energy: -201.521 Base-Backbone interact. energy: -1.508 local terms energy: -236.983646 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -53.836 flat angles P-C4'-P energy: -31.780 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: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -783.551817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.551817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.551817 (E_RNA) where: Base-Base interactions energy: -542.842 where: short stacking energy: -231.364 Base-Backbone interact. energy: -1.580 local terms energy: -239.129477 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -50.809 flat angles C4'-P-C4' energy: -55.124 flat angles P-C4'-P energy: -26.360 tors. eta vs tors. theta energy: -66.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -765.829770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.829770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.829770 (E_RNA) where: Base-Base interactions energy: -522.745 where: short stacking energy: -213.931 Base-Backbone interact. energy: -1.562 local terms energy: -241.523238 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -52.513 flat angles P-C4'-P energy: -35.003 tors. eta vs tors. theta energy: -69.887 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: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -737.231992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.231992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.231992 (E_RNA) where: Base-Base interactions energy: -512.556 where: short stacking energy: -226.855 Base-Backbone interact. energy: -3.114 local terms energy: -221.561931 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -46.974 flat angles C4'-P-C4' energy: -45.610 flat angles P-C4'-P energy: -35.769 tors. eta vs tors. theta energy: -61.538 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: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -652.479041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.479041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.479041 (E_RNA) where: Base-Base interactions energy: -448.648 where: short stacking energy: -200.446 Base-Backbone interact. energy: -0.374 local terms energy: -203.457516 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -57.656 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: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -530.235949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.235949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235949 (E_RNA) where: Base-Base interactions energy: -340.354 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.403 local terms energy: -189.479020 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -28.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -535.847427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.847427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.847427 (E_RNA) where: Base-Base interactions energy: -335.673 where: short stacking energy: -129.986 Base-Backbone interact. energy: -0.084 local terms energy: -200.090620 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -50.634 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -26.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -329.751312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.751312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.751312 (E_RNA) where: Base-Base interactions energy: -178.038 where: short stacking energy: -112.691 Base-Backbone interact. energy: 0.339 local terms energy: -152.052459 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -10.231 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -312.854540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.854540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.854540 (E_RNA) where: Base-Base interactions energy: -175.118 where: short stacking energy: -87.631 Base-Backbone interact. energy: -1.413 local terms energy: -136.324170 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -41.684 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -4.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -226.811785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.811785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.811785 (E_RNA) where: Base-Base interactions energy: -106.557 where: short stacking energy: -70.678 Base-Backbone interact. energy: 2.231 local terms energy: -122.486269 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -41.989 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: 5.940 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: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -785.043380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.043380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.043380 (E_RNA) where: Base-Base interactions energy: -549.715 where: short stacking energy: -210.033 Base-Backbone interact. energy: -2.671 local terms energy: -232.657227 where: bonds (distance) C4'-P energy: -50.352 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -57.627 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: 415 Temperature: 0.950000 Total energy: -767.306445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.306445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.306445 (E_RNA) where: Base-Base interactions energy: -534.277 where: short stacking energy: -219.437 Base-Backbone interact. energy: -0.600 local terms energy: -232.429443 where: bonds (distance) C4'-P energy: -35.420 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -52.347 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -70.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -749.498788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.498788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.498788 (E_RNA) where: Base-Base interactions energy: -509.835 where: short stacking energy: -220.670 Base-Backbone interact. energy: -0.072 local terms energy: -239.591460 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -54.069 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -62.313 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: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -734.402021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.402021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.402021 (E_RNA) where: Base-Base interactions energy: -505.814 where: short stacking energy: -216.979 Base-Backbone interact. energy: -2.292 local terms energy: -226.296825 where: bonds (distance) C4'-P energy: -45.684 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -54.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -650.071403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.071403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.071403 (E_RNA) where: Base-Base interactions energy: -428.227 where: short stacking energy: -212.511 Base-Backbone interact. energy: 0.527 local terms energy: -222.371833 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -41.466 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -535.178780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.178780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.178780 (E_RNA) where: Base-Base interactions energy: -343.192 where: short stacking energy: -151.548 Base-Backbone interact. energy: 3.617 local terms energy: -195.603754 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -43.351 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -514.989467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.989467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.989467 (E_RNA) where: Base-Base interactions energy: -339.226 where: short stacking energy: -148.174 Base-Backbone interact. energy: -1.153 local terms energy: -174.611006 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -37.678 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -326.176000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.176000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.176000 (E_RNA) where: Base-Base interactions energy: -163.040 where: short stacking energy: -98.943 Base-Backbone interact. energy: -1.367 local terms energy: -161.769143 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -38.529 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -302.998049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.998049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.998049 (E_RNA) where: Base-Base interactions energy: -158.235 where: short stacking energy: -85.069 Base-Backbone interact. energy: -2.146 local terms energy: -142.616401 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -5.016 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: 415 Temperature: 1.350000 Total energy: -207.981355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.981355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.981355 (E_RNA) where: Base-Base interactions energy: -86.163 where: short stacking energy: -74.729 Base-Backbone interact. energy: -0.679 local terms energy: -121.138973 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: 1.254 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -788.329161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.329161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.329161 (E_RNA) where: Base-Base interactions energy: -540.231 where: short stacking energy: -242.676 Base-Backbone interact. energy: -1.215 local terms energy: -246.883910 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -58.545 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -69.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -781.229782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.229782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.229782 (E_RNA) where: Base-Base interactions energy: -542.360 where: short stacking energy: -214.852 Base-Backbone interact. energy: -1.394 local terms energy: -237.475973 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -57.940 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: 416 Temperature: 1.000000 Total energy: -732.191972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.191972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.191972 (E_RNA) where: Base-Base interactions energy: -508.265 where: short stacking energy: -213.510 Base-Backbone interact. energy: -0.532 local terms energy: -223.395298 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -41.418 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -64.264 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: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -744.176941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.176941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.176941 (E_RNA) where: Base-Base interactions energy: -512.339 where: short stacking energy: -204.728 Base-Backbone interact. energy: 0.263 local terms energy: -232.101176 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -55.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -657.483254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.483254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.483254 (E_RNA) where: Base-Base interactions energy: -444.747 where: short stacking energy: -209.360 Base-Backbone interact. energy: -0.713 local terms energy: -212.022995 where: bonds (distance) C4'-P energy: -38.228 bonds (distance) P-C4' energy: -38.658 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -31.851 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -558.142226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.142226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.142226 (E_RNA) where: Base-Base interactions energy: -362.160 where: short stacking energy: -179.568 Base-Backbone interact. energy: -1.443 local terms energy: -194.539098 where: bonds (distance) C4'-P energy: -34.531 bonds (distance) P-C4' energy: -51.392 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -41.310 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -529.616599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.616599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.616599 (E_RNA) where: Base-Base interactions energy: -354.084 where: short stacking energy: -155.318 Base-Backbone interact. energy: -1.714 local terms energy: -173.818730 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -33.151 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -318.829293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.829293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.829293 (E_RNA) where: Base-Base interactions energy: -169.079 where: short stacking energy: -100.413 Base-Backbone interact. energy: 0.545 local terms energy: -150.294915 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -301.021341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.021341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.021341 (E_RNA) where: Base-Base interactions energy: -158.835 where: short stacking energy: -91.231 Base-Backbone interact. energy: -0.693 local terms energy: -141.493374 where: bonds (distance) C4'-P energy: -38.985 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -208.695397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.695397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.695397 (E_RNA) where: Base-Base interactions energy: -82.897 where: short stacking energy: -80.492 Base-Backbone interact. energy: 1.813 local terms energy: -127.611553 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -27.083 tors. eta vs tors. theta energy: 4.345 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: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -790.212608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.212608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.212608 (E_RNA) where: Base-Base interactions energy: -544.445 where: short stacking energy: -215.556 Base-Backbone interact. energy: 0.131 local terms energy: -245.899248 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -33.812 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: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -749.558697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.558697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.558697 (E_RNA) where: Base-Base interactions energy: -517.031 where: short stacking energy: -243.958 Base-Backbone interact. energy: -1.590 local terms energy: -230.937768 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -37.288 flat angles C4'-P-C4' energy: -52.333 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -764.511076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.511076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.511076 (E_RNA) where: Base-Base interactions energy: -547.133 where: short stacking energy: -211.186 Base-Backbone interact. energy: 0.516 local terms energy: -217.894117 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -30.783 tors. eta vs tors. theta energy: -57.073 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: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -739.147774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.147774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.147774 (E_RNA) where: Base-Base interactions energy: -505.962 where: short stacking energy: -217.401 Base-Backbone interact. energy: -0.901 local terms energy: -232.285238 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -50.674 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -638.072807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.072807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.072807 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -192.976 Base-Backbone interact. energy: 0.024 local terms energy: -201.086289 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -53.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -568.213161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.213161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.213161 (E_RNA) where: Base-Base interactions energy: -357.720 where: short stacking energy: -168.747 Base-Backbone interact. energy: 0.670 local terms energy: -211.163823 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -44.828 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -540.314863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.314863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.314863 (E_RNA) where: Base-Base interactions energy: -340.567 where: short stacking energy: -156.548 Base-Backbone interact. energy: -0.326 local terms energy: -199.422827 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -38.313 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -330.593284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.593284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.593284 (E_RNA) where: Base-Base interactions energy: -189.016 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.990 local terms energy: -140.587564 where: bonds (distance) C4'-P energy: -39.652 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -10.184 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: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -325.284639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.284639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.284639 (E_RNA) where: Base-Base interactions energy: -172.014 where: short stacking energy: -113.822 Base-Backbone interact. energy: -0.001 local terms energy: -153.269387 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -18.498 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -219.183753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.183753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.183753 (E_RNA) where: Base-Base interactions energy: -98.322 where: short stacking energy: -60.924 Base-Backbone interact. energy: 3.802 local terms energy: -124.662858 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: 4.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -801.270758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.270758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.270758 (E_RNA) where: Base-Base interactions energy: -562.523 where: short stacking energy: -237.580 Base-Backbone interact. energy: -1.232 local terms energy: -237.515880 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -69.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -757.472145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.472145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.472145 (E_RNA) where: Base-Base interactions energy: -521.628 where: short stacking energy: -225.862 Base-Backbone interact. energy: 1.638 local terms energy: -237.482567 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -44.081 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -759.245274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.245274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.245274 (E_RNA) where: Base-Base interactions energy: -509.160 where: short stacking energy: -220.721 Base-Backbone interact. energy: -0.059 local terms energy: -250.025603 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -68.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -723.152683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.152683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.152683 (E_RNA) where: Base-Base interactions energy: -506.021 where: short stacking energy: -200.307 Base-Backbone interact. energy: -1.067 local terms energy: -216.065272 where: bonds (distance) C4'-P energy: -34.327 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -56.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -633.674915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.674915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.674915 (E_RNA) where: Base-Base interactions energy: -428.709 where: short stacking energy: -197.047 Base-Backbone interact. energy: -0.693 local terms energy: -204.272841 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -41.063 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -560.902425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.902425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902425 (E_RNA) where: Base-Base interactions energy: -363.521 where: short stacking energy: -174.839 Base-Backbone interact. energy: -0.466 local terms energy: -196.916128 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -46.533 flat angles C4'-P-C4' energy: -42.407 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -34.182 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: 418 Temperature: 1.200000 Total energy: -533.975774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.975774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.975774 (E_RNA) where: Base-Base interactions energy: -345.081 where: short stacking energy: -147.583 Base-Backbone interact. energy: -0.907 local terms energy: -187.988417 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -38.718 flat angles C4'-P-C4' energy: -37.921 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -349.047180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.047180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.047180 (E_RNA) where: Base-Base interactions energy: -202.707 where: short stacking energy: -101.080 Base-Backbone interact. energy: -0.298 local terms energy: -146.042276 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -16.597 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: 9, replica: 2 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -329.472511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.472511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.472511 (E_RNA) where: Base-Base interactions energy: -185.468 where: short stacking energy: -84.784 Base-Backbone interact. energy: -0.456 local terms energy: -143.548541 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -208.594491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.594491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.594491 (E_RNA) where: Base-Base interactions energy: -75.987 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.753 local terms energy: -131.854212 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: 7.618 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -786.428457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.428457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.428457 (E_RNA) where: Base-Base interactions energy: -547.223 where: short stacking energy: -228.133 Base-Backbone interact. energy: -0.273 local terms energy: -238.933375 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -66.307 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -771.871902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.871902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.871902 (E_RNA) where: Base-Base interactions energy: -526.380 where: short stacking energy: -224.189 Base-Backbone interact. energy: -0.924 local terms energy: -244.567554 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -47.291 flat angles P-C4'-P energy: -38.303 tors. eta vs tors. theta energy: -62.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -729.293349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.293349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.293349 (E_RNA) where: Base-Base interactions energy: -505.074 where: short stacking energy: -212.274 Base-Backbone interact. energy: 0.477 local terms energy: -224.696222 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -51.998 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -58.589 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: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -739.406673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.406673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.406673 (E_RNA) where: Base-Base interactions energy: -518.754 where: short stacking energy: -196.350 Base-Backbone interact. energy: -2.861 local terms energy: -217.790848 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -54.800 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -614.973183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.973183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.973183 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -182.379 Base-Backbone interact. energy: -0.526 local terms energy: -185.045091 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -53.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -561.673660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.673660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.673660 (E_RNA) where: Base-Base interactions energy: -364.489 where: short stacking energy: -172.826 Base-Backbone interact. energy: 1.238 local terms energy: -198.422912 where: bonds (distance) C4'-P energy: -39.477 bonds (distance) P-C4' energy: -44.103 flat angles C4'-P-C4' energy: -45.747 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -535.682572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.682572 (E_RNA) where: Base-Base interactions energy: -356.230 where: short stacking energy: -158.847 Base-Backbone interact. energy: 3.856 local terms energy: -183.308631 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -31.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -367.045291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.045291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.045291 (E_RNA) where: Base-Base interactions energy: -201.543 where: short stacking energy: -120.570 Base-Backbone interact. energy: 0.599 local terms energy: -166.100993 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -20.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -313.969668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.969668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.969668 (E_RNA) where: Base-Base interactions energy: -173.720 where: short stacking energy: -96.077 Base-Backbone interact. energy: -1.989 local terms energy: -138.260927 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -10.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -226.606086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.606086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.606086 (E_RNA) where: Base-Base interactions energy: -76.435 where: short stacking energy: -59.794 Base-Backbone interact. energy: 0.215 local terms energy: -150.386680 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -780.724018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.724018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.724018 (E_RNA) where: Base-Base interactions energy: -521.095 where: short stacking energy: -232.424 Base-Backbone interact. energy: -1.643 local terms energy: -257.985602 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -50.082 flat angles C4'-P-C4' energy: -51.386 flat angles P-C4'-P energy: -39.612 tors. eta vs tors. theta energy: -70.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -785.970038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.970038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.970038 (E_RNA) where: Base-Base interactions energy: -553.792 where: short stacking energy: -229.361 Base-Backbone interact. energy: -0.885 local terms energy: -231.292809 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -61.387 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: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -764.828010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.828010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.828010 (E_RNA) where: Base-Base interactions energy: -533.280 where: short stacking energy: -217.148 Base-Backbone interact. energy: -3.232 local terms energy: -228.316036 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -62.904 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: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -722.170637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.170637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.170637 (E_RNA) where: Base-Base interactions energy: -492.185 where: short stacking energy: -222.145 Base-Backbone interact. energy: -0.654 local terms energy: -229.331741 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -49.113 flat angles C4'-P-C4' energy: -44.789 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -640.275748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.275748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.275748 (E_RNA) where: Base-Base interactions energy: -440.490 where: short stacking energy: -192.460 Base-Backbone interact. energy: -0.248 local terms energy: -199.537224 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -35.394 flat angles C4'-P-C4' energy: -47.832 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -57.795 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -567.885982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.885982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885982 (E_RNA) where: Base-Base interactions energy: -386.219 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.360 local terms energy: -181.307013 where: bonds (distance) C4'-P energy: -35.240 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -514.267588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.267588 (E_RNA) where: Base-Base interactions energy: -333.963 where: short stacking energy: -154.582 Base-Backbone interact. energy: -0.190 local terms energy: -180.114440 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -39.430 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -29.862 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: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -331.047478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.047478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.047478 (E_RNA) where: Base-Base interactions energy: -188.283 where: short stacking energy: -112.746 Base-Backbone interact. energy: -0.110 local terms energy: -142.653651 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -17.097 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: 9 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -337.139797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.139797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.139797 (E_RNA) where: Base-Base interactions energy: -209.628 where: short stacking energy: -120.115 Base-Backbone interact. energy: -0.879 local terms energy: -126.633104 where: bonds (distance) C4'-P energy: -36.053 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -194.712841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.712841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.712841 (E_RNA) where: Base-Base interactions energy: -82.171 where: short stacking energy: -61.461 Base-Backbone interact. energy: -0.472 local terms energy: -112.069824 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -36.472 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: 6.241 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: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -774.410459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.410459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.410459 (E_RNA) where: Base-Base interactions energy: -533.892 where: short stacking energy: -236.498 Base-Backbone interact. energy: -0.917 local terms energy: -239.601145 where: bonds (distance) C4'-P energy: -39.329 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -53.490 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -65.015 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -781.421285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.421285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.421285 (E_RNA) where: Base-Base interactions energy: -552.626 where: short stacking energy: -219.528 Base-Backbone interact. energy: -1.463 local terms energy: -227.332036 where: bonds (distance) C4'-P energy: -35.667 bonds (distance) P-C4' energy: -52.502 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -57.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -771.961566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.961566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.961566 (E_RNA) where: Base-Base interactions energy: -548.084 where: short stacking energy: -218.492 Base-Backbone interact. energy: -0.868 local terms energy: -223.008784 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -68.115 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -745.792985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.792985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.792985 (E_RNA) where: Base-Base interactions energy: -521.086 where: short stacking energy: -231.191 Base-Backbone interact. energy: -0.295 local terms energy: -224.411533 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -64.667 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: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -649.979022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.979022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.979022 (E_RNA) where: Base-Base interactions energy: -450.657 where: short stacking energy: -203.757 Base-Backbone interact. energy: -0.632 local terms energy: -198.689892 where: bonds (distance) C4'-P energy: -33.974 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -51.721 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -574.524665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.524665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.524665 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -149.719 Base-Backbone interact. energy: -1.623 local terms energy: -184.273829 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -39.189 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -39.462 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -546.126945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.126945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.126945 (E_RNA) where: Base-Base interactions energy: -354.658 where: short stacking energy: -161.072 Base-Backbone interact. energy: -2.641 local terms energy: -188.828071 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -30.984 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -388.188036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.188036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.188036 (E_RNA) where: Base-Base interactions energy: -231.048 where: short stacking energy: -106.925 Base-Backbone interact. energy: 0.410 local terms energy: -157.549948 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -9.342 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: 9, replica: 2 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -338.929462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.929462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.929462 (E_RNA) where: Base-Base interactions energy: -183.075 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.185 local terms energy: -155.669733 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -19.170 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: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -206.702929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.702929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.702929 (E_RNA) where: Base-Base interactions energy: -72.958 where: short stacking energy: -65.952 Base-Backbone interact. energy: -0.267 local terms energy: -133.478821 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: 1.828 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: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -804.862790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.862790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.862790 (E_RNA) where: Base-Base interactions energy: -568.966 where: short stacking energy: -224.473 Base-Backbone interact. energy: -2.116 local terms energy: -233.780322 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -31.415 tors. eta vs tors. theta energy: -59.588 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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -755.256772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.256772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.256772 (E_RNA) where: Base-Base interactions energy: -530.276 where: short stacking energy: -224.621 Base-Backbone interact. energy: -1.908 local terms energy: -223.072372 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -61.849 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: 422 Temperature: 1.000000 Total energy: -745.110836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.110836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.110836 (E_RNA) where: Base-Base interactions energy: -510.571 where: short stacking energy: -210.143 Base-Backbone interact. energy: -0.895 local terms energy: -233.644677 where: bonds (distance) C4'-P energy: -34.247 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -749.288992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.288992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.288992 (E_RNA) where: Base-Base interactions energy: -522.287 where: short stacking energy: -221.455 Base-Backbone interact. energy: -0.790 local terms energy: -226.212222 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -68.976 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: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -695.667538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.667538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.667538 (E_RNA) where: Base-Base interactions energy: -472.322 where: short stacking energy: -208.600 Base-Backbone interact. energy: -2.782 local terms energy: -220.563302 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -572.244789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.244789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.244789 (E_RNA) where: Base-Base interactions energy: -391.400 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.545 local terms energy: -180.299807 where: bonds (distance) C4'-P energy: -33.056 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -36.731 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -569.153835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.153835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.153835 (E_RNA) where: Base-Base interactions energy: -361.746 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.845 local terms energy: -206.562971 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -45.003 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -347.431952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.431952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.431952 (E_RNA) where: Base-Base interactions energy: -196.105 where: short stacking energy: -103.490 Base-Backbone interact. energy: -0.620 local terms energy: -150.707376 where: bonds (distance) C4'-P energy: -33.926 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -37.083 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -7.744 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: 9, replica: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -322.751065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.751065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.751065 (E_RNA) where: Base-Base interactions energy: -190.782 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.089 local terms energy: -131.879450 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -38.029 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -15.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -203.954677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.954677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.954677 (E_RNA) where: Base-Base interactions energy: -64.727 where: short stacking energy: -64.742 Base-Backbone interact. energy: -1.062 local terms energy: -138.165386 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -40.742 flat angles P-C4'-P energy: -22.275 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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -813.559885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.559885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.559885 (E_RNA) where: Base-Base interactions energy: -557.106 where: short stacking energy: -221.420 Base-Backbone interact. energy: -2.762 local terms energy: -253.691236 where: bonds (distance) C4'-P energy: -42.603 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -36.635 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: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -773.471764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.471764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.471764 (E_RNA) where: Base-Base interactions energy: -543.149 where: short stacking energy: -230.334 Base-Backbone interact. energy: 0.797 local terms energy: -231.119671 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -63.690 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: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -744.652032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.652032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.652032 (E_RNA) where: Base-Base interactions energy: -520.410 where: short stacking energy: -219.260 Base-Backbone interact. energy: 4.571 local terms energy: -228.812377 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -52.212 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -70.567 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -753.132742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.132742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.132742 (E_RNA) where: Base-Base interactions energy: -530.224 where: short stacking energy: -220.043 Base-Backbone interact. energy: -0.502 local terms energy: -222.407251 where: bonds (distance) C4'-P energy: -41.921 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -61.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -650.361637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.361637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.361637 (E_RNA) where: Base-Base interactions energy: -443.122 where: short stacking energy: -194.264 Base-Backbone interact. energy: -1.386 local terms energy: -205.853577 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -58.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -615.916628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.916628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.916628 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -182.245 Base-Backbone interact. energy: -1.254 local terms energy: -212.785587 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -41.310 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -557.673185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.673185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.673185 (E_RNA) where: Base-Base interactions energy: -372.190 where: short stacking energy: -161.208 Base-Backbone interact. energy: 0.126 local terms energy: -185.609058 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -382.771757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.771757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.771757 (E_RNA) where: Base-Base interactions energy: -222.835 where: short stacking energy: -116.644 Base-Backbone interact. energy: -1.240 local terms energy: -158.696032 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -38.912 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -317.155284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.155284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.155284 (E_RNA) where: Base-Base interactions energy: -173.246 where: short stacking energy: -84.138 Base-Backbone interact. energy: -0.475 local terms energy: -143.434385 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -37.984 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -192.200882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.200882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.200882 (E_RNA) where: Base-Base interactions energy: -80.236 where: short stacking energy: -59.619 Base-Backbone interact. energy: 1.601 local terms energy: -113.565279 where: bonds (distance) C4'-P energy: -34.385 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: 3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -821.504569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.504569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.504569 (E_RNA) where: Base-Base interactions energy: -592.227 where: short stacking energy: -222.173 Base-Backbone interact. energy: 1.096 local terms energy: -230.373773 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -66.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -787.024243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.024243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.024243 (E_RNA) where: Base-Base interactions energy: -550.835 where: short stacking energy: -222.092 Base-Backbone interact. energy: -0.585 local terms energy: -235.603460 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -46.898 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -61.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -763.265398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.265398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.265398 (E_RNA) where: Base-Base interactions energy: -533.537 where: short stacking energy: -223.991 Base-Backbone interact. energy: 0.186 local terms energy: -229.914355 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -65.671 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: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -727.437550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.437550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.437550 (E_RNA) where: Base-Base interactions energy: -514.352 where: short stacking energy: -213.529 Base-Backbone interact. energy: -0.932 local terms energy: -212.153937 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -49.044 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -642.894687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.894687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.894687 (E_RNA) where: Base-Base interactions energy: -434.571 where: short stacking energy: -192.202 Base-Backbone interact. energy: -0.218 local terms energy: -208.106211 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -53.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -578.035366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.035366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.035366 (E_RNA) where: Base-Base interactions energy: -386.979 where: short stacking energy: -174.408 Base-Backbone interact. energy: -1.273 local terms energy: -189.783564 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -40.602 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: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -553.384037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.384037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.384037 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.503 local terms energy: -170.378257 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -32.648 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: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -366.233315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.233315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.233315 (E_RNA) where: Base-Base interactions energy: -204.256 where: short stacking energy: -117.249 Base-Backbone interact. energy: -1.068 local terms energy: -160.909329 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -19.952 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: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -284.788765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.788765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.788765 (E_RNA) where: Base-Base interactions energy: -150.692 where: short stacking energy: -90.200 Base-Backbone interact. energy: 0.507 local terms energy: -134.603001 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -238.788590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.788590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.788590 (E_RNA) where: Base-Base interactions energy: -102.269 where: short stacking energy: -85.327 Base-Backbone interact. energy: 0.750 local terms energy: -137.268928 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -40.460 flat angles C4'-P-C4' energy: -39.469 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -814.543162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.543162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.543162 (E_RNA) where: Base-Base interactions energy: -567.921 where: short stacking energy: -230.149 Base-Backbone interact. energy: -1.774 local terms energy: -244.847758 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -37.533 tors. eta vs tors. theta energy: -70.015 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: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -771.854998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.854998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.854998 (E_RNA) where: Base-Base interactions energy: -537.336 where: short stacking energy: -216.855 Base-Backbone interact. energy: 1.442 local terms energy: -235.960250 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -62.005 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: 3, replica: 5 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -755.884441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.884441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.884441 (E_RNA) where: Base-Base interactions energy: -526.312 where: short stacking energy: -234.118 Base-Backbone interact. energy: -0.875 local terms energy: -228.696833 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -62.832 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: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -709.961147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.961147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.961147 (E_RNA) where: Base-Base interactions energy: -489.895 where: short stacking energy: -207.992 Base-Backbone interact. energy: -0.745 local terms energy: -219.321505 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -67.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -633.064959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.064959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.064959 (E_RNA) where: Base-Base interactions energy: -420.216 where: short stacking energy: -177.658 Base-Backbone interact. energy: 0.046 local terms energy: -212.894841 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -37.078 tors. eta vs tors. theta energy: -47.694 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: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -606.161442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.161442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.161442 (E_RNA) where: Base-Base interactions energy: -409.721 where: short stacking energy: -180.794 Base-Backbone interact. energy: -2.072 local terms energy: -194.369123 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -39.467 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -541.266698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.266698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.266698 (E_RNA) where: Base-Base interactions energy: -369.652 where: short stacking energy: -171.530 Base-Backbone interact. energy: 0.557 local terms energy: -172.172022 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -344.932648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.932648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.932648 (E_RNA) where: Base-Base interactions energy: -191.182 where: short stacking energy: -109.239 Base-Backbone interact. energy: -0.347 local terms energy: -153.403355 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -11.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -347.406832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.406832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.406832 (E_RNA) where: Base-Base interactions energy: -181.199 where: short stacking energy: -97.555 Base-Backbone interact. energy: -0.644 local terms energy: -165.564527 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -3.142 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: 8 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -233.873362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.873362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.873362 (E_RNA) where: Base-Base interactions energy: -84.191 where: short stacking energy: -57.872 Base-Backbone interact. energy: -0.964 local terms energy: -148.718774 where: bonds (distance) C4'-P energy: -45.458 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -819.247612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.247612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.247612 (E_RNA) where: Base-Base interactions energy: -570.597 where: short stacking energy: -220.621 Base-Backbone interact. energy: -2.673 local terms energy: -245.977080 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -67.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -767.062748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.062748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.062748 (E_RNA) where: Base-Base interactions energy: -527.111 where: short stacking energy: -219.889 Base-Backbone interact. energy: -1.566 local terms energy: -238.385814 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -53.587 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -68.767 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: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -765.243863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.243863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.243863 (E_RNA) where: Base-Base interactions energy: -529.901 where: short stacking energy: -212.671 Base-Backbone interact. energy: -2.317 local terms energy: -233.025852 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -69.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -729.675609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.675609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.675609 (E_RNA) where: Base-Base interactions energy: -484.731 where: short stacking energy: -204.021 Base-Backbone interact. energy: -0.512 local terms energy: -244.432292 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -629.583718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.583718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.583718 (E_RNA) where: Base-Base interactions energy: -420.775 where: short stacking energy: -174.346 Base-Backbone interact. energy: 0.165 local terms energy: -208.973149 where: bonds (distance) C4'-P energy: -48.198 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -45.851 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: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -580.649610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.649610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.649610 (E_RNA) where: Base-Base interactions energy: -374.220 where: short stacking energy: -165.324 Base-Backbone interact. energy: 5.161 local terms energy: -211.590165 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -42.085 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -35.249 tors. eta vs tors. theta energy: -35.935 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: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -554.477573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.477573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.477573 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -155.409 Base-Backbone interact. energy: -1.619 local terms energy: -178.004305 where: bonds (distance) C4'-P energy: -41.334 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -374.974342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.974342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.974342 (E_RNA) where: Base-Base interactions energy: -206.983 where: short stacking energy: -120.779 Base-Backbone interact. energy: -0.058 local terms energy: -167.933873 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -38.421 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -17.546 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: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -315.530158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.530158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.530158 (E_RNA) where: Base-Base interactions energy: -185.067 where: short stacking energy: -97.358 Base-Backbone interact. energy: 0.370 local terms energy: -130.833495 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -40.867 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -7.795 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -216.396643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.396643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.396643 (E_RNA) where: Base-Base interactions energy: -84.690 where: short stacking energy: -75.361 Base-Backbone interact. energy: 3.008 local terms energy: -134.714367 where: bonds (distance) C4'-P energy: -35.075 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -821.593015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.593015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.593015 (E_RNA) where: Base-Base interactions energy: -572.168 where: short stacking energy: -232.140 Base-Backbone interact. energy: -3.465 local terms energy: -245.960173 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -53.600 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -71.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -781.723985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.723985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.723985 (E_RNA) where: Base-Base interactions energy: -536.162 where: short stacking energy: -226.262 Base-Backbone interact. energy: -0.245 local terms energy: -245.316592 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -36.864 tors. eta vs tors. theta energy: -71.157 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: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -755.177190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.177190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.177190 (E_RNA) where: Base-Base interactions energy: -523.086 where: short stacking energy: -230.433 Base-Backbone interact. energy: -0.683 local terms energy: -231.407713 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -68.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -735.817864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.817864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.817864 (E_RNA) where: Base-Base interactions energy: -496.277 where: short stacking energy: -211.351 Base-Backbone interact. energy: -0.744 local terms energy: -238.796745 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -60.403 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: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -613.842865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.842865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.842865 (E_RNA) where: Base-Base interactions energy: -408.613 where: short stacking energy: -184.063 Base-Backbone interact. energy: -0.784 local terms energy: -204.445792 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -58.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -594.537312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.537312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.537312 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -182.367 Base-Backbone interact. energy: -1.181 local terms energy: -191.526079 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -39.321 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -37.187 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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -546.397657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.397657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.397657 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -157.033 Base-Backbone interact. energy: -1.963 local terms energy: -186.391092 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -39.343 flat angles C4'-P-C4' energy: -47.503 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -35.393 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -385.910628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.910628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.910628 (E_RNA) where: Base-Base interactions energy: -217.598 where: short stacking energy: -129.475 Base-Backbone interact. energy: 0.183 local terms energy: -168.495234 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -40.794 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -31.242 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: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -325.769644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.769644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.769644 (E_RNA) where: Base-Base interactions energy: -185.134 where: short stacking energy: -96.802 Base-Backbone interact. energy: 1.153 local terms energy: -141.788539 where: bonds (distance) C4'-P energy: -33.295 bonds (distance) P-C4' energy: -44.356 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -210.282346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.282346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.282346 (E_RNA) where: Base-Base interactions energy: -85.050 where: short stacking energy: -50.262 Base-Backbone interact. energy: -2.661 local terms energy: -122.571691 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -0.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -823.188169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.188169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.188169 (E_RNA) where: Base-Base interactions energy: -599.344 where: short stacking energy: -220.572 Base-Backbone interact. energy: -2.951 local terms energy: -220.893689 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -46.590 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -771.609371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.609371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.609371 (E_RNA) where: Base-Base interactions energy: -542.489 where: short stacking energy: -224.951 Base-Backbone interact. energy: -0.611 local terms energy: -228.509961 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -31.506 tors. eta vs tors. theta energy: -64.612 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: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -747.860925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.860925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.860925 (E_RNA) where: Base-Base interactions energy: -511.632 where: short stacking energy: -220.877 Base-Backbone interact. energy: -0.804 local terms energy: -235.424635 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -60.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -742.504755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.504755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.504755 (E_RNA) where: Base-Base interactions energy: -521.333 where: short stacking energy: -217.562 Base-Backbone interact. energy: -0.016 local terms energy: -221.155007 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -48.806 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -584.356485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.356485 (E_RNA) where: Base-Base interactions energy: -391.945 where: short stacking energy: -176.582 Base-Backbone interact. energy: 0.143 local terms energy: -192.553945 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -575.635583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.635583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635583 (E_RNA) where: Base-Base interactions energy: -375.455 where: short stacking energy: -169.211 Base-Backbone interact. energy: -1.365 local terms energy: -198.815965 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -554.366488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.366488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.366488 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.953 local terms energy: -178.233852 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -367.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.274413 (E_RNA) where: Base-Base interactions energy: -238.386 where: short stacking energy: -106.450 Base-Backbone interact. energy: -1.313 local terms energy: -127.575403 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -5.948 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: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -341.326313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.326313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.326313 (E_RNA) where: Base-Base interactions energy: -189.844 where: short stacking energy: -103.886 Base-Backbone interact. energy: -0.615 local terms energy: -150.867063 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -9.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -304.014436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.014436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.014436 (E_RNA) where: Base-Base interactions energy: -152.272 where: short stacking energy: -87.163 Base-Backbone interact. energy: -1.772 local terms energy: -149.969669 where: bonds (distance) C4'-P energy: -29.661 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -42.510 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -12.595 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: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -820.326536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.326536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.326536 (E_RNA) where: Base-Base interactions energy: -586.209 where: short stacking energy: -212.859 Base-Backbone interact. energy: 0.788 local terms energy: -234.905320 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -31.646 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: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -793.265770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.265770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.265770 (E_RNA) where: Base-Base interactions energy: -542.926 where: short stacking energy: -235.808 Base-Backbone interact. energy: -1.553 local terms energy: -248.787058 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -55.788 flat angles P-C4'-P energy: -30.590 tors. eta vs tors. theta energy: -76.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -750.590106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.590106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.590106 (E_RNA) where: Base-Base interactions energy: -529.129 where: short stacking energy: -213.428 Base-Backbone interact. energy: 0.197 local terms energy: -221.658436 where: bonds (distance) C4'-P energy: -49.750 bonds (distance) P-C4' energy: -40.377 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -35.464 tors. eta vs tors. theta energy: -56.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -730.474130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.474130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.474130 (E_RNA) where: Base-Base interactions energy: -495.320 where: short stacking energy: -215.934 Base-Backbone interact. energy: -0.957 local terms energy: -234.197472 where: bonds (distance) C4'-P energy: -42.529 bonds (distance) P-C4' energy: -39.203 flat angles C4'-P-C4' energy: -46.991 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -72.131 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: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -602.664311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.664311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.664311 (E_RNA) where: Base-Base interactions energy: -400.868 where: short stacking energy: -186.368 Base-Backbone interact. energy: 4.066 local terms energy: -205.861848 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -40.151 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -30.946 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: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -575.824426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.824426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.824426 (E_RNA) where: Base-Base interactions energy: -398.467 where: short stacking energy: -166.019 Base-Backbone interact. energy: -0.269 local terms energy: -177.088564 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -34.090 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -33.314 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: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -545.814264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.814264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814264 (E_RNA) where: Base-Base interactions energy: -360.386 where: short stacking energy: -148.489 Base-Backbone interact. energy: -0.069 local terms energy: -185.359008 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -359.130580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.130580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.130580 (E_RNA) where: Base-Base interactions energy: -207.692 where: short stacking energy: -100.612 Base-Backbone interact. energy: 0.057 local terms energy: -151.495211 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -344.329400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.329400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.329400 (E_RNA) where: Base-Base interactions energy: -193.780 where: short stacking energy: -98.200 Base-Backbone interact. energy: -1.183 local terms energy: -149.365684 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -11.609 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: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -294.052999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.052999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.052999 (E_RNA) where: Base-Base interactions energy: -145.016 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.926 local terms energy: -148.110914 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -49.052 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -814.842230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.842230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.842230 (E_RNA) where: Base-Base interactions energy: -574.091 where: short stacking energy: -214.982 Base-Backbone interact. energy: -0.291 local terms energy: -240.460474 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -66.767 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: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -807.013660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.013660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.013660 (E_RNA) where: Base-Base interactions energy: -555.752 where: short stacking energy: -240.337 Base-Backbone interact. energy: -0.338 local terms energy: -250.923173 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -40.200 tors. eta vs tors. theta energy: -70.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -757.164794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.164794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.164794 (E_RNA) where: Base-Base interactions energy: -515.765 where: short stacking energy: -231.192 Base-Backbone interact. energy: -1.123 local terms energy: -240.276489 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -35.964 flat angles C4'-P-C4' energy: -52.461 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -71.913 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: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -735.503281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.503281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.503281 (E_RNA) where: Base-Base interactions energy: -504.316 where: short stacking energy: -190.810 Base-Backbone interact. energy: 0.464 local terms energy: -231.651355 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -37.722 tors. eta vs tors. theta energy: -56.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -571.000779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000779 (E_RNA) where: Base-Base interactions energy: -376.698 where: short stacking energy: -172.931 Base-Backbone interact. energy: -1.884 local terms energy: -192.418939 where: bonds (distance) C4'-P energy: -37.172 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -570.867107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.867107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.867107 (E_RNA) where: Base-Base interactions energy: -389.606 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.267 local terms energy: -180.994258 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -51.017 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -547.764365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.764365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.764365 (E_RNA) where: Base-Base interactions energy: -349.357 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.850 local terms energy: -197.557254 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -415.154955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.154955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.154955 (E_RNA) where: Base-Base interactions energy: -255.069 where: short stacking energy: -118.542 Base-Backbone interact. energy: 0.387 local terms energy: -160.472835 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -21.917 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: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -388.216192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.216192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.216192 (E_RNA) where: Base-Base interactions energy: -234.312 where: short stacking energy: -105.270 Base-Backbone interact. energy: 1.229 local terms energy: -155.133217 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -35.432 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: 10, replica: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -327.193931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.193931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.193931 (E_RNA) where: Base-Base interactions energy: -202.056 where: short stacking energy: -106.726 Base-Backbone interact. energy: -1.015 local terms energy: -124.122731 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -3.804 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: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -818.659435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.659435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.659435 (E_RNA) where: Base-Base interactions energy: -583.727 where: short stacking energy: -222.690 Base-Backbone interact. energy: -2.835 local terms energy: -232.097287 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -47.256 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -62.724 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: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -807.251859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.251859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.251859 (E_RNA) where: Base-Base interactions energy: -554.561 where: short stacking energy: -237.024 Base-Backbone interact. energy: -0.293 local terms energy: -252.398137 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -758.560522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.560522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.560522 (E_RNA) where: Base-Base interactions energy: -518.765 where: short stacking energy: -207.724 Base-Backbone interact. energy: 0.472 local terms energy: -240.267129 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -54.607 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -755.038884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.038884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.038884 (E_RNA) where: Base-Base interactions energy: -515.614 where: short stacking energy: -215.625 Base-Backbone interact. energy: -0.643 local terms energy: -238.781752 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -54.312 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -68.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -599.376706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.376706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.376706 (E_RNA) where: Base-Base interactions energy: -394.230 where: short stacking energy: -180.259 Base-Backbone interact. energy: -1.545 local terms energy: -203.601636 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -44.628 flat angles C4'-P-C4' energy: -49.885 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -50.626 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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -576.791308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.791308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791308 (E_RNA) where: Base-Base interactions energy: -379.678 where: short stacking energy: -164.502 Base-Backbone interact. energy: -0.786 local terms energy: -196.327369 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -38.120 flat angles C4'-P-C4' energy: -41.539 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -559.737864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.737864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.737864 (E_RNA) where: Base-Base interactions energy: -372.599 where: short stacking energy: -162.876 Base-Backbone interact. energy: 0.874 local terms energy: -188.012375 where: bonds (distance) C4'-P energy: -37.114 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -42.734 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: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -391.318956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.318956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.318956 (E_RNA) where: Base-Base interactions energy: -223.679 where: short stacking energy: -98.892 Base-Backbone interact. energy: -0.677 local terms energy: -166.962845 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -30.737 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -395.242666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.242666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.242666 (E_RNA) where: Base-Base interactions energy: -233.258 where: short stacking energy: -106.578 Base-Backbone interact. energy: -0.495 local terms energy: -161.489813 where: bonds (distance) C4'-P energy: -46.584 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -273.056955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.056955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.056955 (E_RNA) where: Base-Base interactions energy: -142.776 where: short stacking energy: -69.902 Base-Backbone interact. energy: 1.232 local terms energy: -131.512993 where: bonds (distance) C4'-P energy: -42.619 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: 4.488 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: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -823.306954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.306954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.306954 (E_RNA) where: Base-Base interactions energy: -584.553 where: short stacking energy: -243.540 Base-Backbone interact. energy: -1.481 local terms energy: -237.273696 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -47.168 flat angles C4'-P-C4' energy: -49.901 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -61.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -793.375734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.375734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.375734 (E_RNA) where: Base-Base interactions energy: -546.914 where: short stacking energy: -234.247 Base-Backbone interact. energy: 0.298 local terms energy: -246.759105 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -45.692 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -70.469 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: 432 Temperature: 1.000000 Total energy: -762.709877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.709877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.709877 (E_RNA) where: Base-Base interactions energy: -529.319 where: short stacking energy: -222.258 Base-Backbone interact. energy: -0.800 local terms energy: -232.591559 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -47.898 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -65.420 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: 4, replica: 6 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -709.935153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.935153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.935153 (E_RNA) where: Base-Base interactions energy: -509.214 where: short stacking energy: -208.844 Base-Backbone interact. energy: 0.273 local terms energy: -200.993544 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -61.126 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: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -620.951411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.951411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.951411 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.546 local terms energy: -211.443384 where: bonds (distance) C4'-P energy: -39.309 bonds (distance) P-C4' energy: -47.494 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -50.364 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -561.733538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733538 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -154.845 Base-Backbone interact. energy: 0.349 local terms energy: -203.661865 where: bonds (distance) C4'-P energy: -35.854 bonds (distance) P-C4' energy: -55.129 flat angles C4'-P-C4' energy: -36.635 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -566.791365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.791365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791365 (E_RNA) where: Base-Base interactions energy: -372.596 where: short stacking energy: -164.440 Base-Backbone interact. energy: -1.476 local terms energy: -192.718812 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -42.319 flat angles C4'-P-C4' energy: -46.337 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -37.049 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: 432 Temperature: 1.250000 Total energy: -409.310330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.310330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.310330 (E_RNA) where: Base-Base interactions energy: -256.482 where: short stacking energy: -120.417 Base-Backbone interact. energy: -1.093 local terms energy: -151.735337 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -44.930 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -29.093 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -411.033375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.033375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.033375 (E_RNA) where: Base-Base interactions energy: -254.043 where: short stacking energy: -127.141 Base-Backbone interact. energy: 0.019 local terms energy: -157.009461 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -38.493 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -278.793892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.793892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.793892 (E_RNA) where: Base-Base interactions energy: -145.403 where: short stacking energy: -80.085 Base-Backbone interact. energy: -1.756 local terms energy: -131.635386 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -50.610 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: 4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -817.224857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.224857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.224857 (E_RNA) where: Base-Base interactions energy: -578.805 where: short stacking energy: -239.491 Base-Backbone interact. energy: -1.321 local terms energy: -237.098631 where: bonds (distance) C4'-P energy: -47.947 bonds (distance) P-C4' energy: -47.141 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -782.325391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.325391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.325391 (E_RNA) where: Base-Base interactions energy: -533.839 where: short stacking energy: -232.027 Base-Backbone interact. energy: -0.180 local terms energy: -248.305887 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -55.539 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -73.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -760.064218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.064218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.064218 (E_RNA) where: Base-Base interactions energy: -518.498 where: short stacking energy: -218.407 Base-Backbone interact. energy: -0.552 local terms energy: -241.014207 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -66.368 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: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -717.768417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.768417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.768417 (E_RNA) where: Base-Base interactions energy: -490.947 where: short stacking energy: -211.036 Base-Backbone interact. energy: -0.011 local terms energy: -226.810775 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -64.293 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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -618.514076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.514076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.514076 (E_RNA) where: Base-Base interactions energy: -410.503 where: short stacking energy: -190.403 Base-Backbone interact. energy: -0.366 local terms energy: -207.645827 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.481 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: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -596.942896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.942896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.942896 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -169.028 Base-Backbone interact. energy: -2.391 local terms energy: -191.317357 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -35.328 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: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -530.497760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.497760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.497760 (E_RNA) where: Base-Base interactions energy: -332.243 where: short stacking energy: -137.942 Base-Backbone interact. energy: -1.151 local terms energy: -197.103812 where: bonds (distance) C4'-P energy: -41.995 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -37.547 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: 433 Temperature: 1.250000 Total energy: -430.801329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.801329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.801329 (E_RNA) where: Base-Base interactions energy: -273.937 where: short stacking energy: -121.229 Base-Backbone interact. energy: 2.106 local terms energy: -158.970917 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -34.654 flat angles C4'-P-C4' energy: -36.487 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -19.556 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: 9 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -393.964034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.964034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.964034 (E_RNA) where: Base-Base interactions energy: -254.765 where: short stacking energy: -99.206 Base-Backbone interact. energy: 0.734 local terms energy: -139.933403 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -9.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -301.404791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.404791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.404791 (E_RNA) where: Base-Base interactions energy: -161.941 where: short stacking energy: -92.304 Base-Backbone interact. energy: 0.002 local terms energy: -139.465806 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -45.892 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -826.368224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.368224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.368224 (E_RNA) where: Base-Base interactions energy: -580.709 where: short stacking energy: -215.486 Base-Backbone interact. energy: -2.795 local terms energy: -242.864047 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -51.832 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -61.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -791.884005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.884005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.884005 (E_RNA) where: Base-Base interactions energy: -543.982 where: short stacking energy: -217.797 Base-Backbone interact. energy: 0.053 local terms energy: -247.955841 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -52.233 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -70.346 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -766.939217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.939217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.939217 (E_RNA) where: Base-Base interactions energy: -535.299 where: short stacking energy: -226.998 Base-Backbone interact. energy: -0.999 local terms energy: -230.641899 where: bonds (distance) C4'-P energy: -36.572 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -69.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -721.677926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.677926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.677926 (E_RNA) where: Base-Base interactions energy: -503.310 where: short stacking energy: -211.909 Base-Backbone interact. energy: -0.764 local terms energy: -217.604589 where: bonds (distance) C4'-P energy: -39.899 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -56.101 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: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -625.374429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.374429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.374429 (E_RNA) where: Base-Base interactions energy: -441.924 where: short stacking energy: -171.951 Base-Backbone interact. energy: -2.138 local terms energy: -181.312457 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -44.555 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: -27.777 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: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -548.573439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.573439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573439 (E_RNA) where: Base-Base interactions energy: -358.142 where: short stacking energy: -159.055 Base-Backbone interact. energy: 0.429 local terms energy: -190.860395 where: bonds (distance) C4'-P energy: -37.280 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -38.837 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -41.778 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: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -572.519433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.519433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.519433 (E_RNA) where: Base-Base interactions energy: -375.330 where: short stacking energy: -176.383 Base-Backbone interact. energy: 1.685 local terms energy: -198.874750 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -36.380 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -395.010398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.010398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.010398 (E_RNA) where: Base-Base interactions energy: -223.331 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.443 local terms energy: -171.236975 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -28.191 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: 9 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -336.961576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.961576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.961576 (E_RNA) where: Base-Base interactions energy: -178.704 where: short stacking energy: -85.180 Base-Backbone interact. energy: -0.668 local terms energy: -157.589922 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -14.698 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: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -327.980707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.980707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.980707 (E_RNA) where: Base-Base interactions energy: -189.703 where: short stacking energy: -83.061 Base-Backbone interact. energy: 0.743 local terms energy: -139.020686 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -35.207 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -0.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -806.616317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.616317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.616317 (E_RNA) where: Base-Base interactions energy: -577.221 where: short stacking energy: -228.842 Base-Backbone interact. energy: 2.009 local terms energy: -231.404943 where: bonds (distance) C4'-P energy: -40.463 bonds (distance) P-C4' energy: -48.047 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -64.489 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: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -791.752382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.752382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.752382 (E_RNA) where: Base-Base interactions energy: -556.411 where: short stacking energy: -236.474 Base-Backbone interact. energy: -0.202 local terms energy: -235.139113 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -67.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -758.424063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.424063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.424063 (E_RNA) where: Base-Base interactions energy: -513.419 where: short stacking energy: -225.312 Base-Backbone interact. energy: -0.918 local terms energy: -244.087299 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -49.697 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -70.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -716.042815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.042815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.042815 (E_RNA) where: Base-Base interactions energy: -496.456 where: short stacking energy: -212.909 Base-Backbone interact. energy: -0.946 local terms energy: -218.640182 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -634.743784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.743784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.743784 (E_RNA) where: Base-Base interactions energy: -434.531 where: short stacking energy: -183.135 Base-Backbone interact. energy: -3.334 local terms energy: -196.878088 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -36.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -495.952200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.952200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.952200 (E_RNA) where: Base-Base interactions energy: -318.119 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.075 local terms energy: -177.757860 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -36.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -562.360950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.360950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.360950 (E_RNA) where: Base-Base interactions energy: -355.411 where: short stacking energy: -156.222 Base-Backbone interact. energy: -0.159 local terms energy: -206.790792 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -40.590 tors. eta vs tors. theta energy: -38.943 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -398.804105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.804105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.804105 (E_RNA) where: Base-Base interactions energy: -223.789 where: short stacking energy: -93.558 Base-Backbone interact. energy: -1.731 local terms energy: -173.283905 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -39.609 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -309.937191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.937191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.937191 (E_RNA) where: Base-Base interactions energy: -160.608 where: short stacking energy: -92.537 Base-Backbone interact. energy: 1.261 local terms energy: -150.590917 where: bonds (distance) C4'-P energy: -38.674 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -37.795 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -8.025 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: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -293.862943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.862943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.862943 (E_RNA) where: Base-Base interactions energy: -152.474 where: short stacking energy: -93.093 Base-Backbone interact. energy: -0.204 local terms energy: -141.184672 where: bonds (distance) C4'-P energy: -36.706 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -2.498 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: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -812.321893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.321893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.321893 (E_RNA) where: Base-Base interactions energy: -572.780 where: short stacking energy: -234.808 Base-Backbone interact. energy: -0.618 local terms energy: -238.924063 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -68.720 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: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -806.784794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.784794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.784794 (E_RNA) where: Base-Base interactions energy: -581.459 where: short stacking energy: -232.381 Base-Backbone interact. energy: -3.284 local terms energy: -222.042183 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -28.206 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: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -747.754876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.754876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.754876 (E_RNA) where: Base-Base interactions energy: -533.624 where: short stacking energy: -217.171 Base-Backbone interact. energy: -1.238 local terms energy: -212.893405 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -35.847 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -58.786 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: 436 Temperature: 1.050000 Total energy: -726.584844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.584844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.584844 (E_RNA) where: Base-Base interactions energy: -494.420 where: short stacking energy: -217.227 Base-Backbone interact. energy: -1.413 local terms energy: -230.751265 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -65.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -596.900780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.900780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900780 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -181.886 Base-Backbone interact. energy: 0.066 local terms energy: -194.914025 where: bonds (distance) C4'-P energy: -46.964 bonds (distance) P-C4' energy: -39.341 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -43.841 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: 436 Temperature: 1.150000 Total energy: -552.325882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.325882 (E_RNA) where: Base-Base interactions energy: -366.265 where: short stacking energy: -167.807 Base-Backbone interact. energy: 3.717 local terms energy: -189.778221 where: bonds (distance) C4'-P energy: -39.559 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -41.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -572.998722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.998722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.998722 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -161.243 Base-Backbone interact. energy: 1.913 local terms energy: -183.728971 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -41.935 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -38.222 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: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -408.882950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.882950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.882950 (E_RNA) where: Base-Base interactions energy: -258.819 where: short stacking energy: -130.617 Base-Backbone interact. energy: 0.965 local terms energy: -151.028943 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -286.564277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.564277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.564277 (E_RNA) where: Base-Base interactions energy: -168.255 where: short stacking energy: -75.179 Base-Backbone interact. energy: 0.321 local terms energy: -118.630241 where: bonds (distance) C4'-P energy: -34.443 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -225.373994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.373994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.373994 (E_RNA) where: Base-Base interactions energy: -118.943 where: short stacking energy: -73.439 Base-Backbone interact. energy: -1.656 local terms energy: -104.775144 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -35.821 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -2.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -796.146120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.146120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.146120 (E_RNA) where: Base-Base interactions energy: -556.732 where: short stacking energy: -239.813 Base-Backbone interact. energy: -0.512 local terms energy: -238.902201 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -49.606 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -69.846 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: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -813.200147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.200147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.200147 (E_RNA) where: Base-Base interactions energy: -576.007 where: short stacking energy: -222.612 Base-Backbone interact. energy: -1.472 local terms energy: -235.720812 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -63.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -751.003047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.003047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.003047 (E_RNA) where: Base-Base interactions energy: -522.577 where: short stacking energy: -202.443 Base-Backbone interact. energy: -0.267 local terms energy: -228.158585 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -34.471 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: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -718.544302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.544302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.544302 (E_RNA) where: Base-Base interactions energy: -487.445 where: short stacking energy: -189.776 Base-Backbone interact. energy: -0.562 local terms energy: -230.537990 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -61.058 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -628.052328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.052328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.052328 (E_RNA) where: Base-Base interactions energy: -414.471 where: short stacking energy: -193.165 Base-Backbone interact. energy: 4.664 local terms energy: -218.244866 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -595.807590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.807590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.807590 (E_RNA) where: Base-Base interactions energy: -405.967 where: short stacking energy: -176.375 Base-Backbone interact. energy: -1.888 local terms energy: -187.952540 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -36.455 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -522.633443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.633443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.633443 (E_RNA) where: Base-Base interactions energy: -329.326 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.366 local terms energy: -192.941343 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -32.626 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: 437 Temperature: 1.250000 Total energy: -392.463262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.463262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.463262 (E_RNA) where: Base-Base interactions energy: -240.297 where: short stacking energy: -126.165 Base-Backbone interact. energy: -1.070 local terms energy: -151.095935 where: bonds (distance) C4'-P energy: -40.573 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -25.442 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: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -298.014337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.014337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.014337 (E_RNA) where: Base-Base interactions energy: -158.533 where: short stacking energy: -94.078 Base-Backbone interact. energy: -0.675 local terms energy: -138.806516 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -38.449 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -9.705 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -250.857055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.857055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.857055 (E_RNA) where: Base-Base interactions energy: -96.548 where: short stacking energy: -67.575 Base-Backbone interact. energy: 0.261 local terms energy: -154.569747 where: bonds (distance) C4'-P energy: -46.115 bonds (distance) P-C4' energy: -47.949 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -6.749 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -824.418742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.418742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.418742 (E_RNA) where: Base-Base interactions energy: -586.442 where: short stacking energy: -216.232 Base-Backbone interact. energy: -1.540 local terms energy: -236.437123 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -52.326 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -65.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -802.918690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.918690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.918690 (E_RNA) where: Base-Base interactions energy: -552.963 where: short stacking energy: -234.637 Base-Backbone interact. energy: -1.373 local terms energy: -248.582213 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -42.620 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -71.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -763.522928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.522928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.522928 (E_RNA) where: Base-Base interactions energy: -515.059 where: short stacking energy: -216.706 Base-Backbone interact. energy: -0.809 local terms energy: -247.654814 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -48.374 flat angles C4'-P-C4' energy: -45.515 flat angles P-C4'-P energy: -42.373 tors. eta vs tors. theta energy: -67.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -722.880874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.880874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.880874 (E_RNA) where: Base-Base interactions energy: -501.957 where: short stacking energy: -213.412 Base-Backbone interact. energy: -1.829 local terms energy: -219.094684 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -63.131 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -622.177423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.177423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.177423 (E_RNA) where: Base-Base interactions energy: -432.347 where: short stacking energy: -166.140 Base-Backbone interact. energy: 2.591 local terms energy: -192.421315 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -685.998740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.998740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.998740 (E_RNA) where: Base-Base interactions energy: -464.936 where: short stacking energy: -207.435 Base-Backbone interact. energy: -0.017 local terms energy: -221.045300 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -44.992 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -56.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -560.509731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509731 (E_RNA) where: Base-Base interactions energy: -355.933 where: short stacking energy: -161.862 Base-Backbone interact. energy: 2.508 local terms energy: -207.085044 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -439.198711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.198711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.198711 (E_RNA) where: Base-Base interactions energy: -256.635 where: short stacking energy: -135.034 Base-Backbone interact. energy: 1.239 local terms energy: -183.802008 where: bonds (distance) C4'-P energy: -46.389 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -28.094 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -315.927869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.927869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.927869 (E_RNA) where: Base-Base interactions energy: -165.941 where: short stacking energy: -85.968 Base-Backbone interact. energy: 0.911 local terms energy: -150.898333 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -288.242904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.242904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.242904 (E_RNA) where: Base-Base interactions energy: -152.551 where: short stacking energy: -86.691 Base-Backbone interact. energy: -0.610 local terms energy: -135.082425 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -823.182479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.182479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.182479 (E_RNA) where: Base-Base interactions energy: -589.265 where: short stacking energy: -223.071 Base-Backbone interact. energy: -2.984 local terms energy: -230.933388 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -44.089 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -62.263 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -748.402181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.402181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.402181 (E_RNA) where: Base-Base interactions energy: -513.357 where: short stacking energy: -220.029 Base-Backbone interact. energy: -0.427 local terms energy: -234.618342 where: bonds (distance) C4'-P energy: -47.974 bonds (distance) P-C4' energy: -45.782 flat angles C4'-P-C4' energy: -52.603 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -58.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -802.961519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.961519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.961519 (E_RNA) where: Base-Base interactions energy: -552.290 where: short stacking energy: -222.626 Base-Backbone interact. energy: -0.520 local terms energy: -250.151268 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -51.185 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -71.313 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -727.532188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.532188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.532188 (E_RNA) where: Base-Base interactions energy: -482.354 where: short stacking energy: -207.636 Base-Backbone interact. energy: -0.452 local terms energy: -244.725838 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -58.711 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -66.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -657.995188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.995188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.995188 (E_RNA) where: Base-Base interactions energy: -451.581 where: short stacking energy: -191.094 Base-Backbone interact. energy: -0.762 local terms energy: -205.651409 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -43.146 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: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -675.444748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.444748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.444748 (E_RNA) where: Base-Base interactions energy: -473.391 where: short stacking energy: -210.113 Base-Backbone interact. energy: 2.595 local terms energy: -204.648797 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -59.633 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: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -541.050293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.050293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.050293 (E_RNA) where: Base-Base interactions energy: -350.259 where: short stacking energy: -146.679 Base-Backbone interact. energy: -0.535 local terms energy: -190.256399 where: bonds (distance) C4'-P energy: -40.721 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -47.138 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -401.562316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.562316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.562316 (E_RNA) where: Base-Base interactions energy: -230.128 where: short stacking energy: -109.430 Base-Backbone interact. energy: -0.616 local terms energy: -170.818259 where: bonds (distance) C4'-P energy: -35.761 bonds (distance) P-C4' energy: -36.520 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -326.649347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.649347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.649347 (E_RNA) where: Base-Base interactions energy: -179.147 where: short stacking energy: -83.671 Base-Backbone interact. energy: -1.966 local terms energy: -145.536377 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -44.029 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -289.622167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.622167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.622167 (E_RNA) where: Base-Base interactions energy: -158.768 where: short stacking energy: -68.821 Base-Backbone interact. energy: -0.406 local terms energy: -130.448428 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -19.664 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: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -818.991253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.991253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.991253 (E_RNA) where: Base-Base interactions energy: -595.344 where: short stacking energy: -225.787 Base-Backbone interact. energy: -0.623 local terms energy: -223.024516 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -48.935 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -61.256 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: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -750.664014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.664014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.664014 (E_RNA) where: Base-Base interactions energy: -503.530 where: short stacking energy: -231.026 Base-Backbone interact. energy: -0.459 local terms energy: -246.674924 where: bonds (distance) C4'-P energy: -44.509 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -65.597 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -757.975741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.975741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.975741 (E_RNA) where: Base-Base interactions energy: -526.808 where: short stacking energy: -214.650 Base-Backbone interact. energy: 0.053 local terms energy: -231.220293 where: bonds (distance) C4'-P energy: -41.062 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -743.133715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.133715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.133715 (E_RNA) where: Base-Base interactions energy: -503.595 where: short stacking energy: -220.540 Base-Backbone interact. energy: -0.670 local terms energy: -238.868435 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -47.246 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -696.566977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.566977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.566977 (E_RNA) where: Base-Base interactions energy: -494.289 where: short stacking energy: -205.662 Base-Backbone interact. energy: -1.183 local terms energy: -201.094806 where: bonds (distance) C4'-P energy: -33.462 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -34.601 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -636.496351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.496351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.496351 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -182.066 Base-Backbone interact. energy: 0.995 local terms energy: -199.516431 where: bonds (distance) C4'-P energy: -36.006 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -44.955 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -42.566 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: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -548.239671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.239671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.239671 (E_RNA) where: Base-Base interactions energy: -364.815 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.732 local terms energy: -182.692293 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -438.632602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.632602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.632602 (E_RNA) where: Base-Base interactions energy: -260.588 where: short stacking energy: -99.540 Base-Backbone interact. energy: -0.786 local terms energy: -177.258598 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -340.331248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.331248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.331248 (E_RNA) where: Base-Base interactions energy: -177.281 where: short stacking energy: -107.565 Base-Backbone interact. energy: -0.672 local terms energy: -162.377940 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -12.479 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: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -323.606772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.606772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.606772 (E_RNA) where: Base-Base interactions energy: -191.080 where: short stacking energy: -96.633 Base-Backbone interact. energy: -2.081 local terms energy: -130.445694 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -40.180 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -808.700628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.700628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.700628 (E_RNA) where: Base-Base interactions energy: -583.921 where: short stacking energy: -216.144 Base-Backbone interact. energy: -1.832 local terms energy: -222.947932 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -62.021 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: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -766.382916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.382916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.382916 (E_RNA) where: Base-Base interactions energy: -523.090 where: short stacking energy: -221.643 Base-Backbone interact. energy: -1.776 local terms energy: -241.516490 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -45.775 flat angles P-C4'-P energy: -40.782 tors. eta vs tors. theta energy: -63.286 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -753.715998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.715998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.715998 (E_RNA) where: Base-Base interactions energy: -530.972 where: short stacking energy: -227.834 Base-Backbone interact. energy: -0.566 local terms energy: -222.178529 where: bonds (distance) C4'-P energy: -41.323 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -65.904 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: 4, replica: 5 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -713.243208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.243208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.243208 (E_RNA) where: Base-Base interactions energy: -487.737 where: short stacking energy: -199.475 Base-Backbone interact. energy: -0.651 local terms energy: -224.854960 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -48.825 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -58.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -691.900586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.900586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.900586 (E_RNA) where: Base-Base interactions energy: -477.868 where: short stacking energy: -202.116 Base-Backbone interact. energy: -0.451 local terms energy: -213.581500 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -49.287 flat angles P-C4'-P energy: -33.099 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -625.402710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.402710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.402710 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -187.373 Base-Backbone interact. energy: -0.623 local terms energy: -191.262408 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -39.374 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -550.619151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.619151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.619151 (E_RNA) where: Base-Base interactions energy: -373.463 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.988 local terms energy: -176.168104 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -41.254 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: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -397.101835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.101835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.101835 (E_RNA) where: Base-Base interactions energy: -225.271 where: short stacking energy: -122.361 Base-Backbone interact. energy: -0.615 local terms energy: -171.215571 where: bonds (distance) C4'-P energy: -37.819 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -294.572910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.572910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.572910 (E_RNA) where: Base-Base interactions energy: -145.502 where: short stacking energy: -83.626 Base-Backbone interact. energy: -1.661 local terms energy: -147.409674 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -42.723 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: 0.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -305.592776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.592776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.592776 (E_RNA) where: Base-Base interactions energy: -158.999 where: short stacking energy: -79.128 Base-Backbone interact. energy: -1.363 local terms energy: -145.230310 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -36.323 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -12.250 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: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -771.900933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.900933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.900933 (E_RNA) where: Base-Base interactions energy: -533.449 where: short stacking energy: -219.305 Base-Backbone interact. energy: -0.829 local terms energy: -237.623323 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -53.518 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -59.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -796.560819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.560819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.560819 (E_RNA) where: Base-Base interactions energy: -568.400 where: short stacking energy: -225.600 Base-Backbone interact. energy: -0.049 local terms energy: -228.111572 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -61.433 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: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -719.558140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.558140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.558140 (E_RNA) where: Base-Base interactions energy: -490.533 where: short stacking energy: -200.908 Base-Backbone interact. energy: -0.865 local terms energy: -228.159524 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -755.690836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.690836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.690836 (E_RNA) where: Base-Base interactions energy: -514.409 where: short stacking energy: -217.820 Base-Backbone interact. energy: -0.756 local terms energy: -240.526609 where: bonds (distance) C4'-P energy: -42.956 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -71.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -684.777002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.777002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.777002 (E_RNA) where: Base-Base interactions energy: -465.212 where: short stacking energy: -192.794 Base-Backbone interact. energy: -1.001 local terms energy: -218.564764 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -46.146 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -616.642166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.642166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.642166 (E_RNA) where: Base-Base interactions energy: -412.463 where: short stacking energy: -168.385 Base-Backbone interact. energy: -1.476 local terms energy: -202.703742 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -552.718230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.718230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.718230 (E_RNA) where: Base-Base interactions energy: -367.688 where: short stacking energy: -171.597 Base-Backbone interact. energy: -1.029 local terms energy: -184.000449 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -35.978 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -382.942521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.942521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.942521 (E_RNA) where: Base-Base interactions energy: -217.363 where: short stacking energy: -115.533 Base-Backbone interact. energy: -0.638 local terms energy: -164.941377 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -23.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -324.625414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.625414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.625414 (E_RNA) where: Base-Base interactions energy: -174.664 where: short stacking energy: -107.025 Base-Backbone interact. energy: -0.235 local terms energy: -149.725723 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -257.014548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.014548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.014548 (E_RNA) where: Base-Base interactions energy: -130.222 where: short stacking energy: -85.327 Base-Backbone interact. energy: 1.244 local terms energy: -128.035760 where: bonds (distance) C4'-P energy: -39.693 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -12.090 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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -780.944255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.944255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.944255 (E_RNA) where: Base-Base interactions energy: -536.194 where: short stacking energy: -220.932 Base-Backbone interact. energy: -0.405 local terms energy: -244.345170 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -801.914578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.914578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.914578 (E_RNA) where: Base-Base interactions energy: -565.063 where: short stacking energy: -213.728 Base-Backbone interact. energy: -1.730 local terms energy: -235.122113 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -30.286 tors. eta vs tors. theta energy: -67.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -745.533710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.533710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.533710 (E_RNA) where: Base-Base interactions energy: -523.837 where: short stacking energy: -216.829 Base-Backbone interact. energy: -0.460 local terms energy: -221.236270 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -40.726 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -56.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -744.657956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.657956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.657956 (E_RNA) where: Base-Base interactions energy: -521.863 where: short stacking energy: -222.746 Base-Backbone interact. energy: -1.593 local terms energy: -221.202201 where: bonds (distance) C4'-P energy: -48.222 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -61.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -673.454161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.454161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.454161 (E_RNA) where: Base-Base interactions energy: -466.717 where: short stacking energy: -199.960 Base-Backbone interact. energy: -0.076 local terms energy: -206.660713 where: bonds (distance) C4'-P energy: -42.683 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -635.138542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.138542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.138542 (E_RNA) where: Base-Base interactions energy: -441.377 where: short stacking energy: -174.686 Base-Backbone interact. energy: -1.496 local terms energy: -192.265597 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -29.049 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -572.212399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.212399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.212399 (E_RNA) where: Base-Base interactions energy: -382.552 where: short stacking energy: -178.867 Base-Backbone interact. energy: 0.576 local terms energy: -190.236558 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -393.380452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.380452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.380452 (E_RNA) where: Base-Base interactions energy: -227.073 where: short stacking energy: -102.734 Base-Backbone interact. energy: 4.109 local terms energy: -170.415695 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -299.429444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.429444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.429444 (E_RNA) where: Base-Base interactions energy: -154.995 where: short stacking energy: -93.304 Base-Backbone interact. energy: 1.522 local terms energy: -145.956232 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -8.279 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: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -222.617949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.617949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.617949 (E_RNA) where: Base-Base interactions energy: -86.651 where: short stacking energy: -59.241 Base-Backbone interact. energy: -1.638 local terms energy: -134.329482 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: 0.832 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: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -809.718175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.718175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.718175 (E_RNA) where: Base-Base interactions energy: -582.383 where: short stacking energy: -227.024 Base-Backbone interact. energy: 4.682 local terms energy: -232.017035 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -50.224 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -66.383 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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -760.623771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.623771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.623771 (E_RNA) where: Base-Base interactions energy: -515.711 where: short stacking energy: -220.366 Base-Backbone interact. energy: -0.747 local terms energy: -244.166318 where: bonds (distance) C4'-P energy: -42.398 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -72.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -749.970662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.970662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.970662 (E_RNA) where: Base-Base interactions energy: -515.430 where: short stacking energy: -203.783 Base-Backbone interact. energy: -0.765 local terms energy: -233.775273 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -60.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -755.308714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.308714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.308714 (E_RNA) where: Base-Base interactions energy: -522.199 where: short stacking energy: -214.719 Base-Backbone interact. energy: -1.453 local terms energy: -231.657341 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -45.988 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -689.775877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.775877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.775877 (E_RNA) where: Base-Base interactions energy: -472.352 where: short stacking energy: -193.849 Base-Backbone interact. energy: -2.646 local terms energy: -214.778010 where: bonds (distance) C4'-P energy: -44.133 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -50.357 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -618.681648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.681648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.681648 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -168.440 Base-Backbone interact. energy: -2.127 local terms energy: -207.761719 where: bonds (distance) C4'-P energy: -36.899 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -48.506 flat angles P-C4'-P energy: -36.233 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -564.741860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.741860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.741860 (E_RNA) where: Base-Base interactions energy: -376.896 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.832 local terms energy: -187.013627 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -46.526 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -360.626819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.626819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.626819 (E_RNA) where: Base-Base interactions energy: -210.972 where: short stacking energy: -97.197 Base-Backbone interact. energy: -0.619 local terms energy: -149.036068 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -3.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -309.521038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.521038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.521038 (E_RNA) where: Base-Base interactions energy: -164.126 where: short stacking energy: -94.541 Base-Backbone interact. energy: 2.556 local terms energy: -147.951214 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -53.662 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -9.132 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: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -222.618787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.618787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.618787 (E_RNA) where: Base-Base interactions energy: -77.115 where: short stacking energy: -68.477 Base-Backbone interact. energy: -1.408 local terms energy: -144.095728 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: 0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -813.940053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.940053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.940053 (E_RNA) where: Base-Base interactions energy: -586.433 where: short stacking energy: -209.200 Base-Backbone interact. energy: -2.571 local terms energy: -224.935437 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -43.599 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -780.783960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.783960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.783960 (E_RNA) where: Base-Base interactions energy: -544.103 where: short stacking energy: -243.907 Base-Backbone interact. energy: -1.791 local terms energy: -234.890329 where: bonds (distance) C4'-P energy: -41.209 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -31.934 tors. eta vs tors. theta energy: -69.731 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: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -759.664717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.664717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.664717 (E_RNA) where: Base-Base interactions energy: -529.169 where: short stacking energy: -209.696 Base-Backbone interact. energy: -0.604 local terms energy: -229.891366 where: bonds (distance) C4'-P energy: -50.969 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -60.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -755.554975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.554975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.554975 (E_RNA) where: Base-Base interactions energy: -521.096 where: short stacking energy: -220.275 Base-Backbone interact. energy: -1.418 local terms energy: -233.040890 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -49.835 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -65.303 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -673.527539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.527539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.527539 (E_RNA) where: Base-Base interactions energy: -455.086 where: short stacking energy: -179.212 Base-Backbone interact. energy: 2.052 local terms energy: -220.493780 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -50.430 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -55.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -576.312371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.312371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.312371 (E_RNA) where: Base-Base interactions energy: -365.623 where: short stacking energy: -174.860 Base-Backbone interact. energy: -1.069 local terms energy: -209.619684 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -52.923 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -43.061 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: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -561.712644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.712644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.712644 (E_RNA) where: Base-Base interactions energy: -383.403 where: short stacking energy: -161.241 Base-Backbone interact. energy: -1.512 local terms energy: -176.797672 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -38.620 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -37.936 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: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -389.102820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.102820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.102820 (E_RNA) where: Base-Base interactions energy: -214.706 where: short stacking energy: -121.976 Base-Backbone interact. energy: 0.251 local terms energy: -174.647499 where: bonds (distance) C4'-P energy: -37.611 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -313.765914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.765914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.765914 (E_RNA) where: Base-Base interactions energy: -163.280 where: short stacking energy: -86.192 Base-Backbone interact. energy: -0.705 local terms energy: -149.781084 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -22.767 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -228.755556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.755556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.755556 (E_RNA) where: Base-Base interactions energy: -101.888 where: short stacking energy: -101.580 Base-Backbone interact. energy: -0.325 local terms energy: -126.543298 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -807.396398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.396398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.396398 (E_RNA) where: Base-Base interactions energy: -574.955 where: short stacking energy: -199.405 Base-Backbone interact. energy: -0.701 local terms energy: -231.740578 where: bonds (distance) C4'-P energy: -51.042 bonds (distance) P-C4' energy: -46.711 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -59.492 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: 446 Temperature: 0.950000 Total energy: -764.955305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.955305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.955305 (E_RNA) where: Base-Base interactions energy: -521.837 where: short stacking energy: -236.416 Base-Backbone interact. energy: -0.443 local terms energy: -242.675630 where: bonds (distance) C4'-P energy: -40.978 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -51.314 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -67.891 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: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -770.543338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.543338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.543338 (E_RNA) where: Base-Base interactions energy: -518.582 where: short stacking energy: -234.671 Base-Backbone interact. energy: -0.447 local terms energy: -251.514578 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -71.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -737.683746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.683746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.683746 (E_RNA) where: Base-Base interactions energy: -505.784 where: short stacking energy: -212.055 Base-Backbone interact. energy: -0.288 local terms energy: -231.611614 where: bonds (distance) C4'-P energy: -40.142 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -53.826 flat angles P-C4'-P energy: -33.712 tors. eta vs tors. theta energy: -61.119 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: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -673.869561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.869561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.869561 (E_RNA) where: Base-Base interactions energy: -465.952 where: short stacking energy: -202.119 Base-Backbone interact. energy: 0.710 local terms energy: -208.626938 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -50.164 flat angles C4'-P-C4' energy: -37.501 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -60.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -568.511155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.511155 (E_RNA) where: Base-Base interactions energy: -385.999 where: short stacking energy: -171.950 Base-Backbone interact. energy: -0.742 local terms energy: -181.769861 where: bonds (distance) C4'-P energy: -40.959 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -576.857944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.857944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.857944 (E_RNA) where: Base-Base interactions energy: -386.936 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.763 local terms energy: -189.158619 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -390.414326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.414326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.414326 (E_RNA) where: Base-Base interactions energy: -246.285 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.117 local terms energy: -144.012289 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -17.788 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: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -321.049841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.049841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.049841 (E_RNA) where: Base-Base interactions energy: -171.826 where: short stacking energy: -92.100 Base-Backbone interact. energy: -0.392 local terms energy: -148.831510 where: bonds (distance) C4'-P energy: -42.099 bonds (distance) P-C4' energy: -38.781 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -201.962416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.962416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.962416 (E_RNA) where: Base-Base interactions energy: -79.794 where: short stacking energy: -73.986 Base-Backbone interact. energy: -0.639 local terms energy: -121.530248 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: 2.342 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: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -815.056519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.056519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.056519 (E_RNA) where: Base-Base interactions energy: -577.499 where: short stacking energy: -212.448 Base-Backbone interact. energy: -3.449 local terms energy: -234.108008 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -59.134 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: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -778.746006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.746006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.746006 (E_RNA) where: Base-Base interactions energy: -540.019 where: short stacking energy: -236.154 Base-Backbone interact. energy: -0.041 local terms energy: -238.686037 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -74.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -768.885573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.885573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.885573 (E_RNA) where: Base-Base interactions energy: -533.634 where: short stacking energy: -217.868 Base-Backbone interact. energy: -3.074 local terms energy: -232.177915 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -45.135 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -63.644 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: 4, replica: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -739.375440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.375440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.375440 (E_RNA) where: Base-Base interactions energy: -527.210 where: short stacking energy: -214.627 Base-Backbone interact. energy: -0.980 local terms energy: -211.185868 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -60.553 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: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -691.862777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.862777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.862777 (E_RNA) where: Base-Base interactions energy: -473.016 where: short stacking energy: -210.708 Base-Backbone interact. energy: -0.587 local terms energy: -218.260003 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -64.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -554.037061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.037061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037061 (E_RNA) where: Base-Base interactions energy: -369.256 where: short stacking energy: -159.250 Base-Backbone interact. energy: -0.519 local terms energy: -184.262052 where: bonds (distance) C4'-P energy: -34.765 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -528.926079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.926079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.926079 (E_RNA) where: Base-Base interactions energy: -349.180 where: short stacking energy: -163.273 Base-Backbone interact. energy: 0.075 local terms energy: -179.821072 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -402.521812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.521812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.521812 (E_RNA) where: Base-Base interactions energy: -229.772 where: short stacking energy: -108.553 Base-Backbone interact. energy: 0.431 local terms energy: -173.181410 where: bonds (distance) C4'-P energy: -37.146 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -28.168 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: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -295.258156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.258156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.258156 (E_RNA) where: Base-Base interactions energy: -170.120 where: short stacking energy: -89.554 Base-Backbone interact. energy: 0.117 local terms energy: -125.255205 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -199.797819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.797819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.797819 (E_RNA) where: Base-Base interactions energy: -86.874 where: short stacking energy: -65.587 Base-Backbone interact. energy: -3.091 local terms energy: -109.832432 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: 12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -805.047638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.047638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.047638 (E_RNA) where: Base-Base interactions energy: -557.814 where: short stacking energy: -250.916 Base-Backbone interact. energy: -0.281 local terms energy: -246.952363 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -33.470 tors. eta vs tors. theta energy: -76.582 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -801.199341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.199341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.199341 (E_RNA) where: Base-Base interactions energy: -567.960 where: short stacking energy: -212.139 Base-Backbone interact. energy: -0.434 local terms energy: -232.805209 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -50.567 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -761.945097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.945097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.945097 (E_RNA) where: Base-Base interactions energy: -540.518 where: short stacking energy: -210.776 Base-Backbone interact. energy: -0.996 local terms energy: -220.431118 where: bonds (distance) C4'-P energy: -40.787 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -67.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -735.389029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.389029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.389029 (E_RNA) where: Base-Base interactions energy: -524.276 where: short stacking energy: -220.181 Base-Backbone interact. energy: -0.917 local terms energy: -210.195401 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -671.116693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.116693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.116693 (E_RNA) where: Base-Base interactions energy: -456.232 where: short stacking energy: -192.725 Base-Backbone interact. energy: -1.578 local terms energy: -213.306648 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -44.067 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: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -570.943141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.943141 (E_RNA) where: Base-Base interactions energy: -375.717 where: short stacking energy: -157.019 Base-Backbone interact. energy: -1.941 local terms energy: -193.285737 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -577.478453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.478453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478453 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -181.635 Base-Backbone interact. energy: -1.016 local terms energy: -180.103721 where: bonds (distance) C4'-P energy: -35.492 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -396.446857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.446857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.446857 (E_RNA) where: Base-Base interactions energy: -247.016 where: short stacking energy: -137.693 Base-Backbone interact. energy: 1.386 local terms energy: -150.816638 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -24.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -317.886826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.886826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.886826 (E_RNA) where: Base-Base interactions energy: -172.184 where: short stacking energy: -71.665 Base-Backbone interact. energy: -1.973 local terms energy: -143.729462 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -225.367500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.367500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.367500 (E_RNA) where: Base-Base interactions energy: -87.610 where: short stacking energy: -75.846 Base-Backbone interact. energy: 0.939 local terms energy: -138.697052 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: 2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -812.673204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.673204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.673204 (E_RNA) where: Base-Base interactions energy: -555.443 where: short stacking energy: -242.692 Base-Backbone interact. energy: -0.950 local terms energy: -256.281014 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -55.467 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -77.608 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -805.435010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.435010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.435010 (E_RNA) where: Base-Base interactions energy: -573.467 where: short stacking energy: -214.792 Base-Backbone interact. energy: 1.748 local terms energy: -233.716012 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -64.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -791.352611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.352611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.352611 (E_RNA) where: Base-Base interactions energy: -557.128 where: short stacking energy: -232.260 Base-Backbone interact. energy: -2.057 local terms energy: -232.167433 where: bonds (distance) C4'-P energy: -45.360 bonds (distance) P-C4' energy: -36.189 flat angles C4'-P-C4' energy: -50.994 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -70.589 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: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -732.050150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.050150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.050150 (E_RNA) where: Base-Base interactions energy: -493.419 where: short stacking energy: -223.614 Base-Backbone interact. energy: -1.438 local terms energy: -237.193124 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -72.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -676.263287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.263287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.263287 (E_RNA) where: Base-Base interactions energy: -466.486 where: short stacking energy: -202.158 Base-Backbone interact. energy: -0.362 local terms energy: -209.415220 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -35.761 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -60.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -605.139832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.139832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.139832 (E_RNA) where: Base-Base interactions energy: -404.093 where: short stacking energy: -178.549 Base-Backbone interact. energy: -0.305 local terms energy: -200.741140 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -44.872 flat angles C4'-P-C4' energy: -38.900 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -54.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -574.314004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.314004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.314004 (E_RNA) where: Base-Base interactions energy: -389.599 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.685 local terms energy: -184.029693 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -41.226 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: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -388.097451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.097451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.097451 (E_RNA) where: Base-Base interactions energy: -208.414 where: short stacking energy: -105.249 Base-Backbone interact. energy: -0.738 local terms energy: -178.945124 where: bonds (distance) C4'-P energy: -41.546 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -352.857253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.857253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.857253 (E_RNA) where: Base-Base interactions energy: -189.606 where: short stacking energy: -97.201 Base-Backbone interact. energy: -1.014 local terms energy: -162.237313 where: bonds (distance) C4'-P energy: -40.749 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -15.768 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: 449 Temperature: 1.350000 Total energy: -205.311995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.311995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.311995 (E_RNA) where: Base-Base interactions energy: -76.769 where: short stacking energy: -57.194 Base-Backbone interact. energy: -0.172 local terms energy: -128.371179 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: 4.521 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: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -805.911849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.911849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.911849 (E_RNA) where: Base-Base interactions energy: -551.881 where: short stacking energy: -241.160 Base-Backbone interact. energy: -0.988 local terms energy: -253.043224 where: bonds (distance) C4'-P energy: -51.187 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -74.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -789.913020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.913020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.913020 (E_RNA) where: Base-Base interactions energy: -561.979 where: short stacking energy: -216.204 Base-Backbone interact. energy: -1.374 local terms energy: -226.560311 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -59.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -771.860746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.860746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.860746 (E_RNA) where: Base-Base interactions energy: -534.055 where: short stacking energy: -221.194 Base-Backbone interact. energy: -1.377 local terms energy: -236.428889 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -38.561 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -32.985 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: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -730.305853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.305853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.305853 (E_RNA) where: Base-Base interactions energy: -502.460 where: short stacking energy: -208.678 Base-Backbone interact. energy: -1.178 local terms energy: -226.667488 where: bonds (distance) C4'-P energy: -48.313 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -68.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -678.488556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.488556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.488556 (E_RNA) where: Base-Base interactions energy: -463.898 where: short stacking energy: -185.338 Base-Backbone interact. energy: -0.258 local terms energy: -214.332579 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -39.968 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -38.323 tors. eta vs tors. theta energy: -57.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -605.580654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.580654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.580654 (E_RNA) where: Base-Base interactions energy: -402.299 where: short stacking energy: -177.403 Base-Backbone interact. energy: -0.390 local terms energy: -202.892256 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -57.510 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: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -568.744064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.744064 (E_RNA) where: Base-Base interactions energy: -374.807 where: short stacking energy: -166.961 Base-Backbone interact. energy: -1.321 local terms energy: -192.616128 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -28.930 tors. eta vs tors. theta energy: -40.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -426.674917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.674917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.674917 (E_RNA) where: Base-Base interactions energy: -246.508 where: short stacking energy: -135.792 Base-Backbone interact. energy: 0.907 local terms energy: -181.074724 where: bonds (distance) C4'-P energy: -48.540 bonds (distance) P-C4' energy: -47.623 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -314.553455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.553455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.553455 (E_RNA) where: Base-Base interactions energy: -173.035 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.776 local terms energy: -140.742194 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -204.376131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.376131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.376131 (E_RNA) where: Base-Base interactions energy: -85.331 where: short stacking energy: -58.618 Base-Backbone interact. energy: 0.873 local terms energy: -119.918127 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: 4.706 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: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -792.831326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.831326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.831326 (E_RNA) where: Base-Base interactions energy: -537.621 where: short stacking energy: -227.394 Base-Backbone interact. energy: -0.200 local terms energy: -255.010455 where: bonds (distance) C4'-P energy: -53.340 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -67.350 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: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -778.871646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.871646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.871646 (E_RNA) where: Base-Base interactions energy: -538.992 where: short stacking energy: -209.955 Base-Backbone interact. energy: 0.017 local terms energy: -239.896077 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -49.350 flat angles C4'-P-C4' energy: -47.081 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -64.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -773.094961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.094961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.094961 (E_RNA) where: Base-Base interactions energy: -526.932 where: short stacking energy: -220.409 Base-Backbone interact. energy: -1.582 local terms energy: -244.581637 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -35.445 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: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -760.395890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.395890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.395890 (E_RNA) where: Base-Base interactions energy: -524.290 where: short stacking energy: -231.350 Base-Backbone interact. energy: -0.346 local terms energy: -235.759236 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -73.132 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -692.014237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.014237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.014237 (E_RNA) where: Base-Base interactions energy: -471.457 where: short stacking energy: -203.391 Base-Backbone interact. energy: -1.147 local terms energy: -219.409692 where: bonds (distance) C4'-P energy: -49.796 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -53.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -587.944251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.944251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.944251 (E_RNA) where: Base-Base interactions energy: -392.206 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.368 local terms energy: -195.369596 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -545.245927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.245927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.245927 (E_RNA) where: Base-Base interactions energy: -368.164 where: short stacking energy: -158.354 Base-Backbone interact. energy: 0.255 local terms energy: -177.336952 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -29.512 tors. eta vs tors. theta energy: -34.715 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: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -335.400935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.400935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400935 (E_RNA) where: Base-Base interactions energy: -167.730 where: short stacking energy: -86.861 Base-Backbone interact. energy: 0.264 local terms energy: -167.934950 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -6.997 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -369.851641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.851641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.851641 (E_RNA) where: Base-Base interactions energy: -225.264 where: short stacking energy: -99.495 Base-Backbone interact. energy: -1.146 local terms energy: -143.441672 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -35.586 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -14.435 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -216.427593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.427593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.427593 (E_RNA) where: Base-Base interactions energy: -84.405 where: short stacking energy: -57.125 Base-Backbone interact. energy: -1.010 local terms energy: -131.012311 where: bonds (distance) C4'-P energy: -34.656 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: 0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -808.877988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.877988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.877988 (E_RNA) where: Base-Base interactions energy: -561.535 where: short stacking energy: -220.145 Base-Backbone interact. energy: -0.498 local terms energy: -246.844951 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -47.654 flat angles C4'-P-C4' energy: -54.625 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -768.665908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.665908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.665908 (E_RNA) where: Base-Base interactions energy: -531.935 where: short stacking energy: -226.834 Base-Backbone interact. energy: -0.600 local terms energy: -236.131625 where: bonds (distance) C4'-P energy: -43.628 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -48.216 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -69.420 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: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -775.462483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.462483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.462483 (E_RNA) where: Base-Base interactions energy: -548.849 where: short stacking energy: -228.776 Base-Backbone interact. energy: -2.574 local terms energy: -224.038900 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -719.762075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.762075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.762075 (E_RNA) where: Base-Base interactions energy: -503.120 where: short stacking energy: -211.037 Base-Backbone interact. energy: -0.998 local terms energy: -215.643768 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -60.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -684.752934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.752934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.752934 (E_RNA) where: Base-Base interactions energy: -482.237 where: short stacking energy: -196.871 Base-Backbone interact. energy: -1.005 local terms energy: -201.511266 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -37.774 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -53.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -578.528582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.528582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.528582 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -179.607 Base-Backbone interact. energy: -1.034 local terms energy: -194.577400 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -39.385 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -52.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -567.462861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.462861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.462861 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -177.889 Base-Backbone interact. energy: 0.425 local terms energy: -187.953103 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -42.182 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -40.407 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -394.728188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.728188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.728188 (E_RNA) where: Base-Base interactions energy: -249.736 where: short stacking energy: -120.986 Base-Backbone interact. energy: 0.387 local terms energy: -145.379103 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -28.748 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: 452 Temperature: 1.300000 Total energy: -337.446255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.446255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.446255 (E_RNA) where: Base-Base interactions energy: -189.817 where: short stacking energy: -95.061 Base-Backbone interact. energy: -1.214 local terms energy: -146.414701 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -12.892 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: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -211.807540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.807540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.807540 (E_RNA) where: Base-Base interactions energy: -83.339 where: short stacking energy: -70.813 Base-Backbone interact. energy: -0.498 local terms energy: -127.970494 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: 4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -825.102336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.102336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.102336 (E_RNA) where: Base-Base interactions energy: -589.647 where: short stacking energy: -218.904 Base-Backbone interact. energy: -1.282 local terms energy: -234.173068 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -68.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -790.969065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.969065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.969065 (E_RNA) where: Base-Base interactions energy: -563.473 where: short stacking energy: -223.810 Base-Backbone interact. energy: -0.918 local terms energy: -226.577710 where: bonds (distance) C4'-P energy: -37.081 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -60.622 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -742.033477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.033477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.033477 (E_RNA) where: Base-Base interactions energy: -524.695 where: short stacking energy: -225.892 Base-Backbone interact. energy: 0.790 local terms energy: -218.127787 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -28.886 tors. eta vs tors. theta energy: -62.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -745.530038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.530038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.530038 (E_RNA) where: Base-Base interactions energy: -497.242 where: short stacking energy: -214.998 Base-Backbone interact. energy: -0.532 local terms energy: -247.756015 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -40.955 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -39.758 tors. eta vs tors. theta energy: -73.730 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: 3 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -662.624833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.624833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.624833 (E_RNA) where: Base-Base interactions energy: -450.562 where: short stacking energy: -185.973 Base-Backbone interact. energy: -0.316 local terms energy: -211.746432 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -47.852 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -570.383558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.383558 (E_RNA) where: Base-Base interactions energy: -380.543 where: short stacking energy: -164.764 Base-Backbone interact. energy: -2.325 local terms energy: -187.515544 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -559.189899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.189899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.189899 (E_RNA) where: Base-Base interactions energy: -365.651 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.389 local terms energy: -193.149879 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -39.811 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: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -392.121185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.121185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.121185 (E_RNA) where: Base-Base interactions energy: -222.259 where: short stacking energy: -111.022 Base-Backbone interact. energy: -0.952 local terms energy: -168.910769 where: bonds (distance) C4'-P energy: -39.605 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -310.351292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.351292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.351292 (E_RNA) where: Base-Base interactions energy: -165.965 where: short stacking energy: -93.667 Base-Backbone interact. energy: -1.421 local terms energy: -142.965708 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -38.342 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -209.463751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.463751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.463751 (E_RNA) where: Base-Base interactions energy: -61.154 where: short stacking energy: -56.381 Base-Backbone interact. energy: -2.685 local terms energy: -145.624910 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: 0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -809.909641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.909641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.909641 (E_RNA) where: Base-Base interactions energy: -580.640 where: short stacking energy: -231.567 Base-Backbone interact. energy: 1.046 local terms energy: -230.316296 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -70.202 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -784.186667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.186667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.186667 (E_RNA) where: Base-Base interactions energy: -542.414 where: short stacking energy: -228.297 Base-Backbone interact. energy: -2.220 local terms energy: -239.553197 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -66.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -751.382876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.382876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.382876 (E_RNA) where: Base-Base interactions energy: -506.046 where: short stacking energy: -207.090 Base-Backbone interact. energy: -0.311 local terms energy: -245.026416 where: bonds (distance) C4'-P energy: -51.701 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -63.088 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: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -726.761983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.761983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.761983 (E_RNA) where: Base-Base interactions energy: -518.096 where: short stacking energy: -213.514 Base-Backbone interact. energy: -1.593 local terms energy: -207.073071 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -21.211 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -673.864296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.864296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.864296 (E_RNA) where: Base-Base interactions energy: -477.761 where: short stacking energy: -217.661 Base-Backbone interact. energy: -0.561 local terms energy: -195.542435 where: bonds (distance) C4'-P energy: -38.251 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -49.589 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: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -607.467280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.467280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.467280 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -189.860 Base-Backbone interact. energy: -0.619 local terms energy: -187.850753 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -44.975 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -544.439503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.439503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.439503 (E_RNA) where: Base-Base interactions energy: -363.555 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.394 local terms energy: -180.490159 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -368.661189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.661189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.661189 (E_RNA) where: Base-Base interactions energy: -220.112 where: short stacking energy: -118.751 Base-Backbone interact. energy: -0.679 local terms energy: -147.869670 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -315.438786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.438786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.438786 (E_RNA) where: Base-Base interactions energy: -166.451 where: short stacking energy: -102.893 Base-Backbone interact. energy: 0.209 local terms energy: -149.196919 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -19.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -239.923025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.923025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.923025 (E_RNA) where: Base-Base interactions energy: -101.538 where: short stacking energy: -73.073 Base-Backbone interact. energy: -1.756 local terms energy: -136.628772 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -2.454 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: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -825.070837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.070837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.070837 (E_RNA) where: Base-Base interactions energy: -592.159 where: short stacking energy: -226.754 Base-Backbone interact. energy: 0.738 local terms energy: -233.650110 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -783.159485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.159485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.159485 (E_RNA) where: Base-Base interactions energy: -543.190 where: short stacking energy: -242.643 Base-Backbone interact. energy: -0.726 local terms energy: -239.243179 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -49.082 flat angles P-C4'-P energy: -35.654 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: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -739.508096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.508096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.508096 (E_RNA) where: Base-Base interactions energy: -521.640 where: short stacking energy: -221.895 Base-Backbone interact. energy: -0.159 local terms energy: -217.708802 where: bonds (distance) C4'-P energy: -40.912 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -740.732653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.732653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.732653 (E_RNA) where: Base-Base interactions energy: -510.105 where: short stacking energy: -215.860 Base-Backbone interact. energy: 1.394 local terms energy: -232.022004 where: bonds (distance) C4'-P energy: -46.782 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -50.084 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -660.100027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.100027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.100027 (E_RNA) where: Base-Base interactions energy: -455.403 where: short stacking energy: -171.314 Base-Backbone interact. energy: -0.777 local terms energy: -203.919906 where: bonds (distance) C4'-P energy: -53.453 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -47.558 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: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -573.166645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.166645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166645 (E_RNA) where: Base-Base interactions energy: -378.536 where: short stacking energy: -170.833 Base-Backbone interact. energy: -1.298 local terms energy: -193.332349 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -48.746 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -41.113 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: 7, replica: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -573.709429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.709429 (E_RNA) where: Base-Base interactions energy: -380.241 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.152 local terms energy: -193.316315 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -37.737 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: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -379.744534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.744534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.744534 (E_RNA) where: Base-Base interactions energy: -213.349 where: short stacking energy: -90.437 Base-Backbone interact. energy: 1.082 local terms energy: -167.477365 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -9.557 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: 2 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -345.555601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.555601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.555601 (E_RNA) where: Base-Base interactions energy: -189.765 where: short stacking energy: -95.340 Base-Backbone interact. energy: 1.591 local terms energy: -157.381414 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -38.681 flat angles C4'-P-C4' energy: -45.022 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -232.338417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.338417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.338417 (E_RNA) where: Base-Base interactions energy: -113.341 where: short stacking energy: -70.124 Base-Backbone interact. energy: -2.683 local terms energy: -116.314325 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: 1.502 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: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -789.459499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.459499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.459499 (E_RNA) where: Base-Base interactions energy: -548.825 where: short stacking energy: -244.333 Base-Backbone interact. energy: 0.501 local terms energy: -241.134590 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -36.275 tors. eta vs tors. theta energy: -66.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -808.898816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.898816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.898816 (E_RNA) where: Base-Base interactions energy: -558.147 where: short stacking energy: -222.632 Base-Backbone interact. energy: -1.779 local terms energy: -248.972535 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -36.003 tors. eta vs tors. theta energy: -70.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -750.228553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.228553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.228553 (E_RNA) where: Base-Base interactions energy: -531.916 where: short stacking energy: -227.736 Base-Backbone interact. energy: -0.423 local terms energy: -217.889627 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -62.177 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: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -738.860678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.860678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.860678 (E_RNA) where: Base-Base interactions energy: -517.473 where: short stacking energy: -203.123 Base-Backbone interact. energy: -1.087 local terms energy: -220.300502 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -59.127 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: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -682.872224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.872224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.872224 (E_RNA) where: Base-Base interactions energy: -478.686 where: short stacking energy: -193.153 Base-Backbone interact. energy: 1.658 local terms energy: -205.843430 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -53.590 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -562.840517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.840517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840517 (E_RNA) where: Base-Base interactions energy: -369.217 where: short stacking energy: -175.756 Base-Backbone interact. energy: -0.497 local terms energy: -193.126143 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -30.726 tors. eta vs tors. theta energy: -46.225 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: 456 Temperature: 1.200000 Total energy: -568.110089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.110089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.110089 (E_RNA) where: Base-Base interactions energy: -378.724 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.853 local terms energy: -188.533409 where: bonds (distance) C4'-P energy: -38.829 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -42.025 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: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -446.940041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.940041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.940041 (E_RNA) where: Base-Base interactions energy: -271.185 where: short stacking energy: -122.784 Base-Backbone interact. energy: -0.333 local terms energy: -175.422339 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -306.462583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.462583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.462583 (E_RNA) where: Base-Base interactions energy: -162.761 where: short stacking energy: -101.058 Base-Backbone interact. energy: 0.427 local terms energy: -144.127837 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -40.982 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -276.611545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.611545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.611545 (E_RNA) where: Base-Base interactions energy: -158.654 where: short stacking energy: -90.571 Base-Backbone interact. energy: 2.471 local terms energy: -120.428396 where: bonds (distance) C4'-P energy: -33.759 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -36.456 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: 10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -779.023828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.023828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.023828 (E_RNA) where: Base-Base interactions energy: -538.127 where: short stacking energy: -231.856 Base-Backbone interact. energy: -0.337 local terms energy: -240.560490 where: bonds (distance) C4'-P energy: -40.996 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -64.684 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: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -802.652874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.652874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.652874 (E_RNA) where: Base-Base interactions energy: -576.502 where: short stacking energy: -212.970 Base-Backbone interact. energy: 2.224 local terms energy: -228.374958 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -54.401 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -59.833 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -739.274971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.274971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.274971 (E_RNA) where: Base-Base interactions energy: -507.969 where: short stacking energy: -217.509 Base-Backbone interact. energy: -0.580 local terms energy: -230.725790 where: bonds (distance) C4'-P energy: -43.104 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -49.894 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -63.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -747.597937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.597937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.597937 (E_RNA) where: Base-Base interactions energy: -544.045 where: short stacking energy: -214.683 Base-Backbone interact. energy: 1.852 local terms energy: -205.405673 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -58.727 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: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -691.550633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.550633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.550633 (E_RNA) where: Base-Base interactions energy: -477.132 where: short stacking energy: -187.632 Base-Backbone interact. energy: -1.545 local terms energy: -212.873240 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -39.426 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -54.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -597.773555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.773555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.773555 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -169.329 Base-Backbone interact. energy: -1.676 local terms energy: -210.372334 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -42.624 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -568.756005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.756005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.756005 (E_RNA) where: Base-Base interactions energy: -393.397 where: short stacking energy: -178.351 Base-Backbone interact. energy: -1.850 local terms energy: -173.509037 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -41.730 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -418.202773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.202773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.202773 (E_RNA) where: Base-Base interactions energy: -255.777 where: short stacking energy: -129.162 Base-Backbone interact. energy: 0.468 local terms energy: -162.892826 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -47.172 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -298.795899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.795899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.795899 (E_RNA) where: Base-Base interactions energy: -159.247 where: short stacking energy: -106.162 Base-Backbone interact. energy: -0.416 local terms energy: -139.132136 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -23.257 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: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -305.786285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.786285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.786285 (E_RNA) where: Base-Base interactions energy: -152.108 where: short stacking energy: -85.442 Base-Backbone interact. energy: 0.361 local terms energy: -154.039016 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -20.586 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -810.484216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.484216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.484216 (E_RNA) where: Base-Base interactions energy: -587.141 where: short stacking energy: -214.784 Base-Backbone interact. energy: -2.761 local terms energy: -220.582886 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -49.354 flat angles C4'-P-C4' energy: -45.176 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -64.590 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: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -780.955017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.955017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.955017 (E_RNA) where: Base-Base interactions energy: -542.002 where: short stacking energy: -235.023 Base-Backbone interact. energy: 0.309 local terms energy: -239.262060 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -71.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -733.362707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.362707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.362707 (E_RNA) where: Base-Base interactions energy: -499.450 where: short stacking energy: -211.901 Base-Backbone interact. energy: -0.749 local terms energy: -233.163630 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -64.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -727.635667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.635667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.635667 (E_RNA) where: Base-Base interactions energy: -502.434 where: short stacking energy: -208.391 Base-Backbone interact. energy: -0.613 local terms energy: -224.588067 where: bonds (distance) C4'-P energy: -40.390 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -53.572 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -65.749 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: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -680.440204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.440204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.440204 (E_RNA) where: Base-Base interactions energy: -462.697 where: short stacking energy: -197.671 Base-Backbone interact. energy: -0.759 local terms energy: -216.983784 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -40.766 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -49.807 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: 458 Temperature: 1.150000 Total energy: -558.587707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.587707 (E_RNA) where: Base-Base interactions energy: -354.096 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.431 local terms energy: -204.061066 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -32.519 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: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -413.506027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.506027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.506027 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -123.215 Base-Backbone interact. energy: -0.389 local terms energy: -165.792689 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -567.493377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493377 (E_RNA) where: Base-Base interactions energy: -387.588 where: short stacking energy: -169.967 Base-Backbone interact. energy: 0.782 local terms energy: -180.687656 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -303.452939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.452939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.452939 (E_RNA) where: Base-Base interactions energy: -154.712 where: short stacking energy: -94.445 Base-Backbone interact. energy: 0.312 local terms energy: -149.052465 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -38.616 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -9.614 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: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -289.263325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.263325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.263325 (E_RNA) where: Base-Base interactions energy: -138.208 where: short stacking energy: -84.082 Base-Backbone interact. energy: -0.511 local terms energy: -150.544214 where: bonds (distance) C4'-P energy: -34.213 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -815.051718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.051718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.051718 (E_RNA) where: Base-Base interactions energy: -576.217 where: short stacking energy: -209.914 Base-Backbone interact. energy: 0.473 local terms energy: -239.307643 where: bonds (distance) C4'-P energy: -50.731 bonds (distance) P-C4' energy: -53.040 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -63.149 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: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -780.445356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.445356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.445356 (E_RNA) where: Base-Base interactions energy: -541.709 where: short stacking energy: -240.190 Base-Backbone interact. energy: -1.174 local terms energy: -237.561860 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -46.957 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -72.109 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -742.803153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.803153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.803153 (E_RNA) where: Base-Base interactions energy: -518.341 where: short stacking energy: -225.752 Base-Backbone interact. energy: 2.199 local terms energy: -226.660891 where: bonds (distance) C4'-P energy: -36.914 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -34.578 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -708.861558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.861558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.861558 (E_RNA) where: Base-Base interactions energy: -495.407 where: short stacking energy: -203.880 Base-Backbone interact. energy: -0.933 local terms energy: -212.521810 where: bonds (distance) C4'-P energy: -36.969 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -58.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -709.445762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.445762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.445762 (E_RNA) where: Base-Base interactions energy: -500.488 where: short stacking energy: -203.620 Base-Backbone interact. energy: -0.419 local terms energy: -208.538446 where: bonds (distance) C4'-P energy: -36.905 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -62.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -587.011615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.011615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.011615 (E_RNA) where: Base-Base interactions energy: -383.304 where: short stacking energy: -184.360 Base-Backbone interact. energy: 0.479 local terms energy: -204.185990 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -434.229578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.229578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.229578 (E_RNA) where: Base-Base interactions energy: -248.047 where: short stacking energy: -130.645 Base-Backbone interact. energy: -0.201 local terms energy: -185.981259 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -41.062 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -539.382309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.382309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.382309 (E_RNA) where: Base-Base interactions energy: -368.555 where: short stacking energy: -152.648 Base-Backbone interact. energy: 2.786 local terms energy: -173.613635 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -26.902 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: 459 Temperature: 1.300000 Total energy: -314.854140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.854140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.854140 (E_RNA) where: Base-Base interactions energy: -153.850 where: short stacking energy: -82.732 Base-Backbone interact. energy: 0.601 local terms energy: -161.605111 where: bonds (distance) C4'-P energy: -45.635 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -39.074 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -11.195 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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -237.163081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.163081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.163081 (E_RNA) where: Base-Base interactions energy: -102.999 where: short stacking energy: -54.800 Base-Backbone interact. energy: 1.334 local terms energy: -135.498116 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: 3.342 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: 1 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -815.785431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.785431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.785431 (E_RNA) where: Base-Base interactions energy: -572.461 where: short stacking energy: -211.498 Base-Backbone interact. energy: -1.046 local terms energy: -242.278016 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -65.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -789.781602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.781602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.781602 (E_RNA) where: Base-Base interactions energy: -554.605 where: short stacking energy: -234.702 Base-Backbone interact. energy: 0.196 local terms energy: -235.373096 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -65.642 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -765.660502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.660502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.660502 (E_RNA) where: Base-Base interactions energy: -526.129 where: short stacking energy: -212.083 Base-Backbone interact. energy: 0.436 local terms energy: -239.967813 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -66.264 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: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -693.779718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.779718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.779718 (E_RNA) where: Base-Base interactions energy: -483.077 where: short stacking energy: -194.605 Base-Backbone interact. energy: -0.379 local terms energy: -210.323925 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -30.673 tors. eta vs tors. theta energy: -50.598 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: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -707.686344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.686344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.686344 (E_RNA) where: Base-Base interactions energy: -481.775 where: short stacking energy: -195.676 Base-Backbone interact. energy: -0.763 local terms energy: -225.148293 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -62.140 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -589.480721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.480721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480721 (E_RNA) where: Base-Base interactions energy: -381.037 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.670 local terms energy: -207.773756 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -550.081419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.081419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081419 (E_RNA) where: Base-Base interactions energy: -347.992 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.280 local terms energy: -201.809065 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -47.179 flat angles P-C4'-P energy: -27.998 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -410.798497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.798497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.798497 (E_RNA) where: Base-Base interactions energy: -239.520 where: short stacking energy: -127.027 Base-Backbone interact. energy: -0.982 local terms energy: -170.296843 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -287.062522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.062522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.062522 (E_RNA) where: Base-Base interactions energy: -150.846 where: short stacking energy: -78.303 Base-Backbone interact. energy: -0.989 local terms energy: -135.227936 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -258.700778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.700778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.700778 (E_RNA) where: Base-Base interactions energy: -130.753 where: short stacking energy: -78.394 Base-Backbone interact. energy: -1.648 local terms energy: -126.299677 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: 4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -809.100492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.100492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.100492 (E_RNA) where: Base-Base interactions energy: -574.091 where: short stacking energy: -225.168 Base-Backbone interact. energy: -1.793 local terms energy: -233.217055 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -61.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -754.487188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.487188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.487188 (E_RNA) where: Base-Base interactions energy: -519.412 where: short stacking energy: -219.232 Base-Backbone interact. energy: -0.959 local terms energy: -234.116092 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -51.108 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -65.071 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: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -765.999509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.999509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.999509 (E_RNA) where: Base-Base interactions energy: -523.300 where: short stacking energy: -214.132 Base-Backbone interact. energy: -1.130 local terms energy: -241.569313 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -50.154 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -62.660 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: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -702.232626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.232626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.232626 (E_RNA) where: Base-Base interactions energy: -489.986 where: short stacking energy: -222.585 Base-Backbone interact. energy: 0.643 local terms energy: -212.889468 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -61.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -675.141221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.141221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.141221 (E_RNA) where: Base-Base interactions energy: -458.117 where: short stacking energy: -191.784 Base-Backbone interact. energy: -0.504 local terms energy: -216.520343 where: bonds (distance) C4'-P energy: -34.886 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -53.450 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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -547.386717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.386717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.386717 (E_RNA) where: Base-Base interactions energy: -356.578 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.116 local terms energy: -190.692542 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -45.433 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -42.355 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: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -566.222623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.222623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.222623 (E_RNA) where: Base-Base interactions energy: -360.219 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.180 local terms energy: -205.822951 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -45.132 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -52.584 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: 8 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -394.820253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.820253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.820253 (E_RNA) where: Base-Base interactions energy: -222.408 where: short stacking energy: -112.351 Base-Backbone interact. energy: -0.456 local terms energy: -171.956379 where: bonds (distance) C4'-P energy: -46.860 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -284.989982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.989982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.989982 (E_RNA) where: Base-Base interactions energy: -151.656 where: short stacking energy: -73.354 Base-Backbone interact. energy: 4.312 local terms energy: -137.646704 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -280.525937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.525937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.525937 (E_RNA) where: Base-Base interactions energy: -143.403 where: short stacking energy: -88.414 Base-Backbone interact. energy: 4.360 local terms energy: -141.482903 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -6.285 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -829.810484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.810484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.810484 (E_RNA) where: Base-Base interactions energy: -594.135 where: short stacking energy: -224.723 Base-Backbone interact. energy: -2.268 local terms energy: -233.406982 where: bonds (distance) C4'-P energy: -45.453 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -66.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -760.118128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.118128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.118128 (E_RNA) where: Base-Base interactions energy: -513.727 where: short stacking energy: -205.424 Base-Backbone interact. energy: -0.155 local terms energy: -246.235719 where: bonds (distance) C4'-P energy: -49.848 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -39.283 tors. eta vs tors. theta energy: -64.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -765.752774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.752774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.752774 (E_RNA) where: Base-Base interactions energy: -540.311 where: short stacking energy: -219.017 Base-Backbone interact. energy: -1.365 local terms energy: -224.076997 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -46.129 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -59.847 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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -727.323674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.323674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.323674 (E_RNA) where: Base-Base interactions energy: -497.250 where: short stacking energy: -205.983 Base-Backbone interact. energy: -0.165 local terms energy: -229.908839 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -37.016 flat angles C4'-P-C4' energy: -47.476 flat angles P-C4'-P energy: -37.405 tors. eta vs tors. theta energy: -65.989 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: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -678.073067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.073067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.073067 (E_RNA) where: Base-Base interactions energy: -455.255 where: short stacking energy: -197.118 Base-Backbone interact. energy: -0.871 local terms energy: -221.947436 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -64.155 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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -590.225776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.225776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.225776 (E_RNA) where: Base-Base interactions energy: -400.406 where: short stacking energy: -188.156 Base-Backbone interact. energy: -0.367 local terms energy: -189.453077 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -34.465 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -39.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -562.932208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.932208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.932208 (E_RNA) where: Base-Base interactions energy: -366.555 where: short stacking energy: -159.152 Base-Backbone interact. energy: -0.592 local terms energy: -195.784784 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -42.655 flat angles P-C4'-P energy: -28.821 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -401.765182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.765182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.765182 (E_RNA) where: Base-Base interactions energy: -231.543 where: short stacking energy: -119.099 Base-Backbone interact. energy: -1.649 local terms energy: -168.573448 where: bonds (distance) C4'-P energy: -37.057 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -23.982 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: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -316.610771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.610771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.610771 (E_RNA) where: Base-Base interactions energy: -194.466 where: short stacking energy: -94.141 Base-Backbone interact. energy: -1.228 local terms energy: -120.916704 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -38.076 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -300.250439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.250439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.250439 (E_RNA) where: Base-Base interactions energy: -150.623 where: short stacking energy: -69.240 Base-Backbone interact. energy: -1.525 local terms energy: -148.102511 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -14.694 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: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -827.108484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.108484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.108484 (E_RNA) where: Base-Base interactions energy: -583.315 where: short stacking energy: -218.219 Base-Backbone interact. energy: 0.817 local terms energy: -244.610583 where: bonds (distance) C4'-P energy: -51.169 bonds (distance) P-C4' energy: -47.364 flat angles C4'-P-C4' energy: -54.535 flat angles P-C4'-P energy: -34.530 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -769.530917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.530917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.530917 (E_RNA) where: Base-Base interactions energy: -534.871 where: short stacking energy: -209.184 Base-Backbone interact. energy: 0.011 local terms energy: -234.670764 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -39.524 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -738.886955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.886955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.886955 (E_RNA) where: Base-Base interactions energy: -512.910 where: short stacking energy: -207.242 Base-Backbone interact. energy: -0.937 local terms energy: -225.040517 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -52.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -662.290519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.290519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.290519 (E_RNA) where: Base-Base interactions energy: -444.128 where: short stacking energy: -175.491 Base-Backbone interact. energy: -1.265 local terms energy: -216.897652 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -48.597 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: 7 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -716.154366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.154366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.154366 (E_RNA) where: Base-Base interactions energy: -488.102 where: short stacking energy: -201.368 Base-Backbone interact. energy: -0.582 local terms energy: -227.470444 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -63.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -581.358410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.358410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.358410 (E_RNA) where: Base-Base interactions energy: -388.677 where: short stacking energy: -183.423 Base-Backbone interact. energy: 1.433 local terms energy: -194.114085 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -37.518 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -569.938315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.938315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938315 (E_RNA) where: Base-Base interactions energy: -371.099 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.821 local terms energy: -198.018856 where: bonds (distance) C4'-P energy: -47.716 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -51.758 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -37.471 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: 463 Temperature: 1.250000 Total energy: -426.609310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.609310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.609310 (E_RNA) where: Base-Base interactions energy: -258.340 where: short stacking energy: -138.004 Base-Backbone interact. energy: -0.918 local terms energy: -167.351983 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -27.791 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -340.463639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.463639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.463639 (E_RNA) where: Base-Base interactions energy: -190.425 where: short stacking energy: -115.305 Base-Backbone interact. energy: -1.018 local terms energy: -149.020485 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -16.879 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: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -288.611847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.611847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.611847 (E_RNA) where: Base-Base interactions energy: -150.530 where: short stacking energy: -80.655 Base-Backbone interact. energy: -0.019 local terms energy: -138.062853 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -819.814381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.814381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.814381 (E_RNA) where: Base-Base interactions energy: -594.310 where: short stacking energy: -225.286 Base-Backbone interact. energy: 0.813 local terms energy: -226.316940 where: bonds (distance) C4'-P energy: -39.865 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -51.909 flat angles P-C4'-P energy: -31.914 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: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -768.608308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.608308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.608308 (E_RNA) where: Base-Base interactions energy: -530.922 where: short stacking energy: -220.976 Base-Backbone interact. energy: -0.376 local terms energy: -237.310982 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -53.821 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -56.149 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: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -756.848556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.848556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.848556 (E_RNA) where: Base-Base interactions energy: -520.061 where: short stacking energy: -211.481 Base-Backbone interact. energy: -0.282 local terms energy: -236.505044 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -30.130 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: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -685.979125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.979125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.979125 (E_RNA) where: Base-Base interactions energy: -478.300 where: short stacking energy: -193.554 Base-Backbone interact. energy: -1.702 local terms energy: -205.976678 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -35.256 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -55.111 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: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -689.207462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.207462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.207462 (E_RNA) where: Base-Base interactions energy: -480.893 where: short stacking energy: -210.149 Base-Backbone interact. energy: -0.543 local terms energy: -207.771686 where: bonds (distance) C4'-P energy: -37.317 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -26.365 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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -579.130146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.130146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.130146 (E_RNA) where: Base-Base interactions energy: -373.398 where: short stacking energy: -166.027 Base-Backbone interact. energy: -0.293 local terms energy: -205.438580 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -44.886 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: 464 Temperature: 1.200000 Total energy: -570.724387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.724387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.724387 (E_RNA) where: Base-Base interactions energy: -365.857 where: short stacking energy: -149.200 Base-Backbone interact. energy: -2.030 local terms energy: -202.837212 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -49.142 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -33.744 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: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -412.571969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.571969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.571969 (E_RNA) where: Base-Base interactions energy: -241.398 where: short stacking energy: -130.673 Base-Backbone interact. energy: -0.255 local terms energy: -170.919397 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -42.052 flat angles C4'-P-C4' energy: -41.871 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -307.319741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.319741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.319741 (E_RNA) where: Base-Base interactions energy: -167.664 where: short stacking energy: -98.849 Base-Backbone interact. energy: -1.033 local terms energy: -138.622968 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -294.593282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.593282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.593282 (E_RNA) where: Base-Base interactions energy: -164.398 where: short stacking energy: -71.243 Base-Backbone interact. energy: 1.166 local terms energy: -131.361626 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -37.783 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -811.232635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.232635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.232635 (E_RNA) where: Base-Base interactions energy: -582.858 where: short stacking energy: -215.337 Base-Backbone interact. energy: -1.257 local terms energy: -227.116869 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -40.797 flat angles C4'-P-C4' energy: -52.592 flat angles P-C4'-P energy: -34.722 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: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -772.167554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.167554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.167554 (E_RNA) where: Base-Base interactions energy: -527.521 where: short stacking energy: -225.479 Base-Backbone interact. energy: -0.253 local terms energy: -244.394317 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -53.723 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -68.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -772.818498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.818498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.818498 (E_RNA) where: Base-Base interactions energy: -540.261 where: short stacking energy: -221.389 Base-Backbone interact. energy: -0.782 local terms energy: -231.775105 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -48.161 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -61.143 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: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -703.297893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.297893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.297893 (E_RNA) where: Base-Base interactions energy: -489.240 where: short stacking energy: -188.132 Base-Backbone interact. energy: -0.510 local terms energy: -213.547514 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -35.624 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: 5, replica: 3 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -707.457131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.457131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.457131 (E_RNA) where: Base-Base interactions energy: -472.681 where: short stacking energy: -200.730 Base-Backbone interact. energy: -0.363 local terms energy: -234.413379 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -31.809 tors. eta vs tors. theta energy: -57.155 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: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -577.342459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.342459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342459 (E_RNA) where: Base-Base interactions energy: -388.788 where: short stacking energy: -174.421 Base-Backbone interact. energy: 0.950 local terms energy: -189.504726 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -554.975396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.975396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.975396 (E_RNA) where: Base-Base interactions energy: -365.556 where: short stacking energy: -172.792 Base-Backbone interact. energy: 1.752 local terms energy: -191.170755 where: bonds (distance) C4'-P energy: -38.589 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -438.473234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.473234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.473234 (E_RNA) where: Base-Base interactions energy: -265.682 where: short stacking energy: -129.498 Base-Backbone interact. energy: 0.492 local terms energy: -173.282429 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -24.606 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: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -315.157834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.157834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.157834 (E_RNA) where: Base-Base interactions energy: -163.458 where: short stacking energy: -76.956 Base-Backbone interact. energy: -0.810 local terms energy: -150.890396 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -38.370 flat angles C4'-P-C4' energy: -38.304 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -8.255 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: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -269.683753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.683753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.683753 (E_RNA) where: Base-Base interactions energy: -119.768 where: short stacking energy: -59.409 Base-Backbone interact. energy: 3.690 local terms energy: -153.605650 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: 4.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -798.306982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.306982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.306982 (E_RNA) where: Base-Base interactions energy: -561.924 where: short stacking energy: -216.487 Base-Backbone interact. energy: -3.085 local terms energy: -233.297412 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -47.779 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -57.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -755.555734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.555734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.555734 (E_RNA) where: Base-Base interactions energy: -511.570 where: short stacking energy: -238.725 Base-Backbone interact. energy: -0.146 local terms energy: -243.839911 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -55.490 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -68.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -737.631718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.631718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.631718 (E_RNA) where: Base-Base interactions energy: -500.746 where: short stacking energy: -213.475 Base-Backbone interact. energy: -1.062 local terms energy: -235.823799 where: bonds (distance) C4'-P energy: -51.538 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -48.844 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -743.137015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.137015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.137015 (E_RNA) where: Base-Base interactions energy: -530.442 where: short stacking energy: -215.715 Base-Backbone interact. energy: -2.023 local terms energy: -210.671415 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -60.883 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: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -692.138594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.138594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.138594 (E_RNA) where: Base-Base interactions energy: -486.025 where: short stacking energy: -189.939 Base-Backbone interact. energy: -1.043 local terms energy: -205.070599 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -48.894 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: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -592.172154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.172154 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -177.047 Base-Backbone interact. energy: 2.007 local terms energy: -195.122253 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -542.951183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.951183 (E_RNA) where: Base-Base interactions energy: -352.550 where: short stacking energy: -154.107 Base-Backbone interact. energy: -0.388 local terms energy: -190.013259 where: bonds (distance) C4'-P energy: -33.853 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -36.934 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: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -442.618427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.618427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.618427 (E_RNA) where: Base-Base interactions energy: -303.222 where: short stacking energy: -135.758 Base-Backbone interact. energy: -1.797 local terms energy: -137.599926 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -309.279951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.279951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.279951 (E_RNA) where: Base-Base interactions energy: -171.697 where: short stacking energy: -87.485 Base-Backbone interact. energy: -0.578 local terms energy: -137.005041 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -8.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -252.903538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.903538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.903538 (E_RNA) where: Base-Base interactions energy: -109.196 where: short stacking energy: -72.019 Base-Backbone interact. energy: 2.029 local terms energy: -145.737169 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -48.515 flat angles C4'-P-C4' energy: -39.994 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -808.851563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.851563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.851563 (E_RNA) where: Base-Base interactions energy: -566.623 where: short stacking energy: -225.423 Base-Backbone interact. energy: -1.619 local terms energy: -240.609946 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -53.254 flat angles P-C4'-P energy: -27.960 tors. eta vs tors. theta energy: -62.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -769.327401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.327401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.327401 (E_RNA) where: Base-Base interactions energy: -529.877 where: short stacking energy: -222.393 Base-Backbone interact. energy: -1.156 local terms energy: -238.294551 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -30.374 tors. eta vs tors. theta energy: -70.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -748.259506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.259506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.259506 (E_RNA) where: Base-Base interactions energy: -501.457 where: short stacking energy: -219.272 Base-Backbone interact. energy: -1.082 local terms energy: -245.721203 where: bonds (distance) C4'-P energy: -39.714 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -51.387 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -71.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -747.202684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.202684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.202684 (E_RNA) where: Base-Base interactions energy: -527.920 where: short stacking energy: -208.518 Base-Backbone interact. energy: -1.896 local terms energy: -217.386573 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -46.062 flat angles C4'-P-C4' energy: -51.485 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -55.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -688.049433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.049433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.049433 (E_RNA) where: Base-Base interactions energy: -476.584 where: short stacking energy: -191.515 Base-Backbone interact. energy: -1.055 local terms energy: -210.411219 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -38.782 flat angles C4'-P-C4' energy: -42.456 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -51.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -585.600689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.600689 (E_RNA) where: Base-Base interactions energy: -398.479 where: short stacking energy: -186.056 Base-Backbone interact. energy: -0.529 local terms energy: -186.592171 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -40.519 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: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -541.093400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.093400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.093400 (E_RNA) where: Base-Base interactions energy: -349.926 where: short stacking energy: -167.984 Base-Backbone interact. energy: 0.462 local terms energy: -191.629636 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -38.057 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -438.190739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.190739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.190739 (E_RNA) where: Base-Base interactions energy: -286.431 where: short stacking energy: -128.040 Base-Backbone interact. energy: 0.647 local terms energy: -152.407041 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -315.812477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.812477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.812477 (E_RNA) where: Base-Base interactions energy: -179.996 where: short stacking energy: -105.063 Base-Backbone interact. energy: -0.488 local terms energy: -135.328900 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -11.750 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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -264.507471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.507471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.507471 (E_RNA) where: Base-Base interactions energy: -136.039 where: short stacking energy: -85.391 Base-Backbone interact. energy: 0.803 local terms energy: -129.270815 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -40.854 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -11.903 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: 1, replica: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -801.614595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.614595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.614595 (E_RNA) where: Base-Base interactions energy: -571.220 where: short stacking energy: -212.715 Base-Backbone interact. energy: -1.293 local terms energy: -229.102417 where: bonds (distance) C4'-P energy: -50.218 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -58.903 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: 468 Temperature: 0.950000 Total energy: -758.254762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.254762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.254762 (E_RNA) where: Base-Base interactions energy: -523.929 where: short stacking energy: -227.206 Base-Backbone interact. energy: -1.393 local terms energy: -232.933194 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -49.636 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -770.358296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.358296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.358296 (E_RNA) where: Base-Base interactions energy: -532.478 where: short stacking energy: -220.306 Base-Backbone interact. energy: -0.168 local terms energy: -237.711611 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -68.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -742.245707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.245707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.245707 (E_RNA) where: Base-Base interactions energy: -511.626 where: short stacking energy: -201.240 Base-Backbone interact. energy: 0.730 local terms energy: -231.349870 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -713.217615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.217615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.217615 (E_RNA) where: Base-Base interactions energy: -485.899 where: short stacking energy: -209.196 Base-Backbone interact. energy: -0.714 local terms energy: -226.604878 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -52.517 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -64.302 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: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -594.362454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.362454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.362454 (E_RNA) where: Base-Base interactions energy: -401.869 where: short stacking energy: -184.661 Base-Backbone interact. energy: 0.132 local terms energy: -192.625146 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -42.224 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -537.450392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.450392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.450392 (E_RNA) where: Base-Base interactions energy: -362.289 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.672 local terms energy: -174.489029 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -39.177 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -34.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -496.629402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.629402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.629402 (E_RNA) where: Base-Base interactions energy: -311.508 where: short stacking energy: -143.413 Base-Backbone interact. energy: -1.062 local terms energy: -184.060081 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -46.402 flat angles C4'-P-C4' energy: -39.027 flat angles P-C4'-P energy: -31.454 tors. eta vs tors. theta energy: -36.591 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: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -321.730300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.730300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.730300 (E_RNA) where: Base-Base interactions energy: -158.978 where: short stacking energy: -100.070 Base-Backbone interact. energy: 1.323 local terms energy: -164.075576 where: bonds (distance) C4'-P energy: -40.585 bonds (distance) P-C4' energy: -49.008 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -10.921 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: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -273.987831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.987831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.987831 (E_RNA) where: Base-Base interactions energy: -149.194 where: short stacking energy: -90.383 Base-Backbone interact. energy: -0.922 local terms energy: -123.871462 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -806.975281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.975281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.975281 (E_RNA) where: Base-Base interactions energy: -563.363 where: short stacking energy: -202.336 Base-Backbone interact. energy: -2.433 local terms energy: -241.178629 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -55.223 flat angles P-C4'-P energy: -29.348 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -792.248365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.248365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.248365 (E_RNA) where: Base-Base interactions energy: -544.725 where: short stacking energy: -237.411 Base-Backbone interact. energy: -0.562 local terms energy: -246.960873 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -54.106 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -70.486 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: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -750.929540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.929540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.929540 (E_RNA) where: Base-Base interactions energy: -501.498 where: short stacking energy: -220.875 Base-Backbone interact. energy: -0.387 local terms energy: -249.044538 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -48.186 flat angles C4'-P-C4' energy: -55.186 flat angles P-C4'-P energy: -35.782 tors. eta vs tors. theta energy: -70.619 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: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -735.507050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.507050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.507050 (E_RNA) where: Base-Base interactions energy: -490.507 where: short stacking energy: -210.800 Base-Backbone interact. energy: -0.366 local terms energy: -244.633547 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -38.732 tors. eta vs tors. theta energy: -69.473 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: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -703.543263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.543263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.543263 (E_RNA) where: Base-Base interactions energy: -483.354 where: short stacking energy: -211.773 Base-Backbone interact. energy: -0.361 local terms energy: -219.828577 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -28.661 tors. eta vs tors. theta energy: -54.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -569.589433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.589433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.589433 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -166.963 Base-Backbone interact. energy: 0.081 local terms energy: -183.669385 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -35.199 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -570.324990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.324990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.324990 (E_RNA) where: Base-Base interactions energy: -382.096 where: short stacking energy: -167.576 Base-Backbone interact. energy: -1.355 local terms energy: -186.873441 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -46.687 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -40.864 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: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -497.432626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.432626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.432626 (E_RNA) where: Base-Base interactions energy: -305.893 where: short stacking energy: -130.056 Base-Backbone interact. energy: 1.707 local terms energy: -193.247017 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -300.012317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.012317 (E_RNA) where: Base-Base interactions energy: -145.500 where: short stacking energy: -67.702 Base-Backbone interact. energy: 0.944 local terms energy: -155.457197 where: bonds (distance) C4'-P energy: -37.582 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -29.009 tors. eta vs tors. theta energy: -2.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -284.781076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.781076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.781076 (E_RNA) where: Base-Base interactions energy: -136.542 where: short stacking energy: -96.437 Base-Backbone interact. energy: -0.523 local terms energy: -147.715959 where: bonds (distance) C4'-P energy: -36.963 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -834.166260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.166260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.166260 (E_RNA) where: Base-Base interactions energy: -568.955 where: short stacking energy: -247.601 Base-Backbone interact. energy: -1.035 local terms energy: -264.176848 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -56.159 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -71.732 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: 1 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -800.199759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.199759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.199759 (E_RNA) where: Base-Base interactions energy: -566.253 where: short stacking energy: -227.861 Base-Backbone interact. energy: -1.735 local terms energy: -232.212339 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -50.363 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -63.479 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: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -748.472762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.472762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.472762 (E_RNA) where: Base-Base interactions energy: -523.670 where: short stacking energy: -214.836 Base-Backbone interact. energy: -1.546 local terms energy: -223.256874 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -62.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -735.856337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.856337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.856337 (E_RNA) where: Base-Base interactions energy: -516.609 where: short stacking energy: -231.717 Base-Backbone interact. energy: -0.539 local terms energy: -218.708340 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -64.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -690.503112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.503112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.503112 (E_RNA) where: Base-Base interactions energy: -469.225 where: short stacking energy: -194.679 Base-Backbone interact. energy: -0.667 local terms energy: -220.610724 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -55.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -600.384185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.384185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.384185 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -179.187 Base-Backbone interact. energy: 3.152 local terms energy: -212.251771 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -576.295218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.295218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.295218 (E_RNA) where: Base-Base interactions energy: -386.925 where: short stacking energy: -170.603 Base-Backbone interact. energy: -2.576 local terms energy: -186.794603 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -497.072422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.072422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.072422 (E_RNA) where: Base-Base interactions energy: -327.087 where: short stacking energy: -151.171 Base-Backbone interact. energy: 0.922 local terms energy: -170.907796 where: bonds (distance) C4'-P energy: -37.658 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -33.506 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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -302.537306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.537306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.537306 (E_RNA) where: Base-Base interactions energy: -163.734 where: short stacking energy: -95.500 Base-Backbone interact. energy: -0.560 local terms energy: -138.242922 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -34.539 flat angles C4'-P-C4' energy: -39.456 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -256.434618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.434618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.434618 (E_RNA) where: Base-Base interactions energy: -134.395 where: short stacking energy: -83.169 Base-Backbone interact. energy: -0.410 local terms energy: -121.629763 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -829.988483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.988483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.988483 (E_RNA) where: Base-Base interactions energy: -578.813 where: short stacking energy: -246.443 Base-Backbone interact. energy: -0.020 local terms energy: -251.155964 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -30.132 tors. eta vs tors. theta energy: -70.732 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: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -789.244383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.244383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.244383 (E_RNA) where: Base-Base interactions energy: -559.638 where: short stacking energy: -214.906 Base-Backbone interact. energy: -2.925 local terms energy: -226.680923 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -745.318960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.318960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.318960 (E_RNA) where: Base-Base interactions energy: -496.227 where: short stacking energy: -221.546 Base-Backbone interact. energy: -1.594 local terms energy: -247.498335 where: bonds (distance) C4'-P energy: -42.311 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -38.237 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: 471 Temperature: 1.050000 Total energy: -705.242916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.242916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.242916 (E_RNA) where: Base-Base interactions energy: -485.673 where: short stacking energy: -213.170 Base-Backbone interact. energy: 0.017 local terms energy: -219.586679 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -37.894 tors. eta vs tors. theta energy: -56.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -723.819948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.819948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.819948 (E_RNA) where: Base-Base interactions energy: -502.015 where: short stacking energy: -223.700 Base-Backbone interact. energy: -0.241 local terms energy: -221.564432 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -70.898 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: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -605.901221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.901221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.901221 (E_RNA) where: Base-Base interactions energy: -406.669 where: short stacking energy: -178.914 Base-Backbone interact. energy: -1.134 local terms energy: -198.097676 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -567.812343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.812343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.812343 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -176.045 Base-Backbone interact. energy: 0.003 local terms energy: -183.047325 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -23.574 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -480.125318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.125318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.125318 (E_RNA) where: Base-Base interactions energy: -313.197 where: short stacking energy: -145.752 Base-Backbone interact. energy: -0.561 local terms energy: -166.366804 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -44.348 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -340.484898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.484898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.484898 (E_RNA) where: Base-Base interactions energy: -190.800 where: short stacking energy: -108.520 Base-Backbone interact. energy: 0.001 local terms energy: -149.685720 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -209.394708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.394708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.394708 (E_RNA) where: Base-Base interactions energy: -78.602 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.977 local terms energy: -129.815670 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -0.686 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -796.193116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.193116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.193116 (E_RNA) where: Base-Base interactions energy: -546.252 where: short stacking energy: -237.560 Base-Backbone interact. energy: -1.143 local terms energy: -248.798132 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -52.109 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -73.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -792.981465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.981465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.981465 (E_RNA) where: Base-Base interactions energy: -565.081 where: short stacking energy: -232.683 Base-Backbone interact. energy: -1.782 local terms energy: -226.118664 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -63.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -739.219628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.219628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.219628 (E_RNA) where: Base-Base interactions energy: -517.927 where: short stacking energy: -204.929 Base-Backbone interact. energy: 1.818 local terms energy: -223.110625 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -48.032 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -55.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -729.549964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.549964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.549964 (E_RNA) where: Base-Base interactions energy: -520.512 where: short stacking energy: -204.351 Base-Backbone interact. energy: -1.114 local terms energy: -207.923496 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -708.826228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.826228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.826228 (E_RNA) where: Base-Base interactions energy: -495.669 where: short stacking energy: -197.492 Base-Backbone interact. energy: -0.566 local terms energy: -212.591027 where: bonds (distance) C4'-P energy: -35.215 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -59.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -611.482034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.482034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.482034 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -191.155 Base-Backbone interact. energy: 0.460 local terms energy: -196.580640 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -19.885 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: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -547.829998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.829998 (E_RNA) where: Base-Base interactions energy: -353.633 where: short stacking energy: -179.424 Base-Backbone interact. energy: 0.267 local terms energy: -194.463675 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -526.712778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.712778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.712778 (E_RNA) where: Base-Base interactions energy: -354.337 where: short stacking energy: -158.187 Base-Backbone interact. energy: -0.114 local terms energy: -172.261947 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -311.174544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.174544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.174544 (E_RNA) where: Base-Base interactions energy: -150.667 where: short stacking energy: -85.453 Base-Backbone interact. energy: 0.320 local terms energy: -160.827700 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -221.837407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.837407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.837407 (E_RNA) where: Base-Base interactions energy: -86.100 where: short stacking energy: -60.898 Base-Backbone interact. energy: 0.045 local terms energy: -135.782288 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -800.247518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.247518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.247518 (E_RNA) where: Base-Base interactions energy: -564.071 where: short stacking energy: -227.010 Base-Backbone interact. energy: -0.194 local terms energy: -235.982799 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -51.716 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -27.863 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -793.979925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.979925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.979925 (E_RNA) where: Base-Base interactions energy: -572.587 where: short stacking energy: -210.238 Base-Backbone interact. energy: -2.033 local terms energy: -219.359883 where: bonds (distance) C4'-P energy: -48.683 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -44.916 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -57.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -738.926504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.926504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.926504 (E_RNA) where: Base-Base interactions energy: -502.382 where: short stacking energy: -226.766 Base-Backbone interact. energy: -0.918 local terms energy: -235.625746 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -64.748 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: 4, replica: 7 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -758.770200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.770200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.770200 (E_RNA) where: Base-Base interactions energy: -535.685 where: short stacking energy: -227.936 Base-Backbone interact. energy: -0.133 local terms energy: -222.951932 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -45.696 flat angles P-C4'-P energy: -27.948 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: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -721.443630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.443630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.443630 (E_RNA) where: Base-Base interactions energy: -517.172 where: short stacking energy: -208.097 Base-Backbone interact. energy: -1.084 local terms energy: -203.187832 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -58.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -535.227951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.227951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.227951 (E_RNA) where: Base-Base interactions energy: -350.144 where: short stacking energy: -169.141 Base-Backbone interact. energy: -0.240 local terms energy: -184.844518 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -33.484 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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -567.815894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.815894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.815894 (E_RNA) where: Base-Base interactions energy: -371.984 where: short stacking energy: -153.132 Base-Backbone interact. energy: -2.930 local terms energy: -192.901998 where: bonds (distance) C4'-P energy: -35.614 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -563.893416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.893416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.893416 (E_RNA) where: Base-Base interactions energy: -385.337 where: short stacking energy: -163.861 Base-Backbone interact. energy: 0.061 local terms energy: -178.617192 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -41.967 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -44.671 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: 2 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -303.827210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.827210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.827210 (E_RNA) where: Base-Base interactions energy: -168.837 where: short stacking energy: -91.650 Base-Backbone interact. energy: -1.028 local terms energy: -133.962305 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -36.811 flat angles C4'-P-C4' energy: -39.817 flat angles P-C4'-P energy: -25.155 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: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -302.452698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.452698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.452698 (E_RNA) where: Base-Base interactions energy: -165.682 where: short stacking energy: -82.922 Base-Backbone interact. energy: -0.194 local terms energy: -136.577122 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -36.700 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -803.065753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.065753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.065753 (E_RNA) where: Base-Base interactions energy: -570.317 where: short stacking energy: -233.925 Base-Backbone interact. energy: 0.485 local terms energy: -233.234534 where: bonds (distance) C4'-P energy: -43.556 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -29.748 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -794.845774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.845774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.845774 (E_RNA) where: Base-Base interactions energy: -551.625 where: short stacking energy: -220.587 Base-Backbone interact. energy: -3.526 local terms energy: -239.695013 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -49.825 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -59.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -750.884456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.884456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.884456 (E_RNA) where: Base-Base interactions energy: -517.555 where: short stacking energy: -216.083 Base-Backbone interact. energy: -1.063 local terms energy: -232.265566 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -64.136 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: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -715.446581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.446581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.446581 (E_RNA) where: Base-Base interactions energy: -485.755 where: short stacking energy: -215.376 Base-Backbone interact. energy: -0.532 local terms energy: -229.159607 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -66.731 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: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -725.791784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.791784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.791784 (E_RNA) where: Base-Base interactions energy: -506.622 where: short stacking energy: -215.953 Base-Backbone interact. energy: -0.059 local terms energy: -219.110155 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -534.085169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.085169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.085169 (E_RNA) where: Base-Base interactions energy: -355.843 where: short stacking energy: -154.061 Base-Backbone interact. energy: 0.700 local terms energy: -178.941401 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -614.508722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.508722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.508722 (E_RNA) where: Base-Base interactions energy: -410.172 where: short stacking energy: -184.125 Base-Backbone interact. energy: -1.518 local terms energy: -202.819149 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -43.818 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -51.629 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: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -547.332413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.332413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.332413 (E_RNA) where: Base-Base interactions energy: -351.748 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.909 local terms energy: -194.674739 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -39.737 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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -320.781111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.781111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.781111 (E_RNA) where: Base-Base interactions energy: -174.446 where: short stacking energy: -86.234 Base-Backbone interact. energy: -0.819 local terms energy: -145.516598 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -36.609 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -4.611 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: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -302.893649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.893649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.893649 (E_RNA) where: Base-Base interactions energy: -165.150 where: short stacking energy: -76.473 Base-Backbone interact. energy: -1.112 local terms energy: -136.631594 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: 3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -793.314492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.314492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.314492 (E_RNA) where: Base-Base interactions energy: -554.183 where: short stacking energy: -230.909 Base-Backbone interact. energy: -0.971 local terms energy: -238.161243 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -47.684 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -69.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -798.945840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.945840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.945840 (E_RNA) where: Base-Base interactions energy: -565.699 where: short stacking energy: -224.822 Base-Backbone interact. energy: -1.646 local terms energy: -231.600886 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -63.203 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: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -744.124774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.124774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.124774 (E_RNA) where: Base-Base interactions energy: -510.873 where: short stacking energy: -209.806 Base-Backbone interact. energy: -0.740 local terms energy: -232.512234 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -48.742 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -59.007 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: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -748.337226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.337226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.337226 (E_RNA) where: Base-Base interactions energy: -515.522 where: short stacking energy: -215.773 Base-Backbone interact. energy: -1.900 local terms energy: -230.915287 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -50.117 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -65.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -696.453002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.453002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.453002 (E_RNA) where: Base-Base interactions energy: -493.079 where: short stacking energy: -200.492 Base-Backbone interact. energy: -0.538 local terms energy: -202.835944 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -38.672 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -60.153 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: 475 Temperature: 1.150000 Total energy: -627.825278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.825278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.825278 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -183.820 Base-Backbone interact. energy: -0.810 local terms energy: -223.072307 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -50.169 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -38.438 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -548.697652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.697652 (E_RNA) where: Base-Base interactions energy: -377.368 where: short stacking energy: -174.268 Base-Backbone interact. energy: -1.265 local terms energy: -170.064364 where: bonds (distance) C4'-P energy: -36.242 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -45.706 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -565.088687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.088687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.088687 (E_RNA) where: Base-Base interactions energy: -376.521 where: short stacking energy: -185.183 Base-Backbone interact. energy: -0.676 local terms energy: -187.892188 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -46.161 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: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -332.939042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.939042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.939042 (E_RNA) where: Base-Base interactions energy: -199.651 where: short stacking energy: -106.540 Base-Backbone interact. energy: 3.388 local terms energy: -136.675890 where: bonds (distance) C4'-P energy: -39.400 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -312.073112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.073112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.073112 (E_RNA) where: Base-Base interactions energy: -171.439 where: short stacking energy: -84.957 Base-Backbone interact. energy: 0.766 local terms energy: -141.400375 where: bonds (distance) C4'-P energy: -45.893 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -1.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -803.858618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.858618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.858618 (E_RNA) where: Base-Base interactions energy: -574.054 where: short stacking energy: -228.587 Base-Backbone interact. energy: -3.456 local terms energy: -226.348400 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -27.577 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: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -775.936210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.936210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.936210 (E_RNA) where: Base-Base interactions energy: -537.368 where: short stacking energy: -237.305 Base-Backbone interact. energy: 1.260 local terms energy: -239.827815 where: bonds (distance) C4'-P energy: -38.911 bonds (distance) P-C4' energy: -48.884 flat angles C4'-P-C4' energy: -51.634 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -63.045 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: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -765.475920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.475920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.475920 (E_RNA) where: Base-Base interactions energy: -542.583 where: short stacking energy: -222.837 Base-Backbone interact. energy: -1.223 local terms energy: -221.669163 where: bonds (distance) C4'-P energy: -42.919 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -50.665 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -66.548 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: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -717.163202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.163202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.163202 (E_RNA) where: Base-Base interactions energy: -484.319 where: short stacking energy: -211.250 Base-Backbone interact. energy: 0.368 local terms energy: -233.212602 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -67.717 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: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -682.651445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.651445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.651445 (E_RNA) where: Base-Base interactions energy: -457.355 where: short stacking energy: -191.728 Base-Backbone interact. energy: 0.255 local terms energy: -225.550741 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -54.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -669.670729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.670729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.670729 (E_RNA) where: Base-Base interactions energy: -476.854 where: short stacking energy: -197.674 Base-Backbone interact. energy: 0.744 local terms energy: -193.561402 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -58.417 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: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -528.276787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.276787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.276787 (E_RNA) where: Base-Base interactions energy: -354.354 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.020 local terms energy: -173.902504 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -30.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -541.710281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.710281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.710281 (E_RNA) where: Base-Base interactions energy: -356.818 where: short stacking energy: -159.298 Base-Backbone interact. energy: 3.330 local terms energy: -188.222917 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -40.659 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -349.269581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.269581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.269581 (E_RNA) where: Base-Base interactions energy: -188.879 where: short stacking energy: -100.854 Base-Backbone interact. energy: 0.566 local terms energy: -160.955749 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -276.665486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.665486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.665486 (E_RNA) where: Base-Base interactions energy: -137.351 where: short stacking energy: -84.373 Base-Backbone interact. energy: -0.540 local terms energy: -138.774451 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -37.503 flat angles P-C4'-P energy: -29.717 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: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -797.971371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.971371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.971371 (E_RNA) where: Base-Base interactions energy: -562.758 where: short stacking energy: -216.505 Base-Backbone interact. energy: -2.112 local terms energy: -233.102164 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -48.284 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -58.217 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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -776.863502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.863502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.863502 (E_RNA) where: Base-Base interactions energy: -530.911 where: short stacking energy: -229.343 Base-Backbone interact. energy: -0.236 local terms energy: -245.716366 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -67.398 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: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -779.435829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.435829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.435829 (E_RNA) where: Base-Base interactions energy: -534.718 where: short stacking energy: -204.266 Base-Backbone interact. energy: -2.064 local terms energy: -242.653535 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -49.950 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -30.759 tors. eta vs tors. theta energy: -62.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -705.350747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.350747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.350747 (E_RNA) where: Base-Base interactions energy: -478.172 where: short stacking energy: -205.165 Base-Backbone interact. energy: -0.357 local terms energy: -226.821217 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -61.459 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: 3 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -686.505013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.505013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.505013 (E_RNA) where: Base-Base interactions energy: -471.728 where: short stacking energy: -197.248 Base-Backbone interact. energy: -0.327 local terms energy: -214.449727 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -58.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -648.508289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.508289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.508289 (E_RNA) where: Base-Base interactions energy: -464.590 where: short stacking energy: -189.385 Base-Backbone interact. energy: 0.212 local terms energy: -184.130272 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -45.685 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -53.432 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: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -500.012414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.012414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.012414 (E_RNA) where: Base-Base interactions energy: -323.903 where: short stacking energy: -149.403 Base-Backbone interact. energy: -0.719 local terms energy: -175.390785 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -47.468 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -29.390 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: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -543.739979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.739979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.739979 (E_RNA) where: Base-Base interactions energy: -359.801 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.434 local terms energy: -183.504835 where: bonds (distance) C4'-P energy: -34.686 bonds (distance) P-C4' energy: -46.914 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -386.601118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.601118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.601118 (E_RNA) where: Base-Base interactions energy: -211.793 where: short stacking energy: -108.127 Base-Backbone interact. energy: 0.456 local terms energy: -175.264273 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -299.968581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.968581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.968581 (E_RNA) where: Base-Base interactions energy: -146.070 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.319 local terms energy: -153.579295 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -47.575 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -821.683035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.683035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.683035 (E_RNA) where: Base-Base interactions energy: -585.198 where: short stacking energy: -227.562 Base-Backbone interact. energy: -0.955 local terms energy: -235.529423 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -46.352 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -63.678 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: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -784.663065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.663065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.663065 (E_RNA) where: Base-Base interactions energy: -546.309 where: short stacking energy: -232.990 Base-Backbone interact. energy: -0.973 local terms energy: -237.380819 where: bonds (distance) C4'-P energy: -41.495 bonds (distance) P-C4' energy: -47.519 flat angles C4'-P-C4' energy: -53.610 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -65.692 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -760.324867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.324867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.324867 (E_RNA) where: Base-Base interactions energy: -520.416 where: short stacking energy: -217.018 Base-Backbone interact. energy: -0.505 local terms energy: -239.404058 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -65.586 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -719.391760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.391760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.391760 (E_RNA) where: Base-Base interactions energy: -497.747 where: short stacking energy: -220.159 Base-Backbone interact. energy: -0.273 local terms energy: -221.371837 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -65.897 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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -658.379347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.379347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.379347 (E_RNA) where: Base-Base interactions energy: -428.644 where: short stacking energy: -177.132 Base-Backbone interact. energy: -0.571 local terms energy: -229.164767 where: bonds (distance) C4'-P energy: -48.140 bonds (distance) P-C4' energy: -47.235 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -57.369 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: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -671.548235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.548235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.548235 (E_RNA) where: Base-Base interactions energy: -450.274 where: short stacking energy: -184.511 Base-Backbone interact. energy: -0.964 local terms energy: -220.310672 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -62.807 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: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -547.859476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.859476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.859476 (E_RNA) where: Base-Base interactions energy: -367.441 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.038 local terms energy: -180.381347 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -27.789 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: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -523.538836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.538836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.538836 (E_RNA) where: Base-Base interactions energy: -338.077 where: short stacking energy: -155.389 Base-Backbone interact. energy: -0.153 local terms energy: -185.309574 where: bonds (distance) C4'-P energy: -35.705 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -42.551 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: 478 Temperature: 1.300000 Total energy: -359.217312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.217312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.217312 (E_RNA) where: Base-Base interactions energy: -192.700 where: short stacking energy: -101.558 Base-Backbone interact. energy: 0.272 local terms energy: -166.788925 where: bonds (distance) C4'-P energy: -37.798 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -15.674 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: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -237.566656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.566656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.566656 (E_RNA) where: Base-Base interactions energy: -111.258 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.647 local terms energy: -125.661320 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: 3.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -816.235047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.235047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.235047 (E_RNA) where: Base-Base interactions energy: -589.266 where: short stacking energy: -223.390 Base-Backbone interact. energy: -2.336 local terms energy: -224.633216 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -60.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -772.919518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.919518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.919518 (E_RNA) where: Base-Base interactions energy: -539.109 where: short stacking energy: -225.818 Base-Backbone interact. energy: -0.059 local terms energy: -233.751456 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -59.767 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: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -767.771128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.771128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.771128 (E_RNA) where: Base-Base interactions energy: -513.148 where: short stacking energy: -222.682 Base-Backbone interact. energy: 0.456 local terms energy: -255.079073 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -71.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -682.243919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.243919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.243919 (E_RNA) where: Base-Base interactions energy: -453.538 where: short stacking energy: -194.637 Base-Backbone interact. energy: -0.256 local terms energy: -228.449733 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -57.177 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -720.734463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.734463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.734463 (E_RNA) where: Base-Base interactions energy: -494.879 where: short stacking energy: -202.390 Base-Backbone interact. energy: -2.078 local terms energy: -223.777766 where: bonds (distance) C4'-P energy: -35.571 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -31.808 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: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -678.609401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.609401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.609401 (E_RNA) where: Base-Base interactions energy: -452.584 where: short stacking energy: -196.585 Base-Backbone interact. energy: -0.616 local terms energy: -225.409175 where: bonds (distance) C4'-P energy: -35.408 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -51.907 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -503.317770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.317770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.317770 (E_RNA) where: Base-Base interactions energy: -325.744 where: short stacking energy: -136.923 Base-Backbone interact. energy: -0.649 local terms energy: -176.925682 where: bonds (distance) C4'-P energy: -34.001 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -30.137 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: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -478.239157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.239157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.239157 (E_RNA) where: Base-Base interactions energy: -303.375 where: short stacking energy: -139.301 Base-Backbone interact. energy: 1.022 local terms energy: -175.885831 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -28.840 tors. eta vs tors. theta energy: -26.388 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: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -330.460636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.460636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.460636 (E_RNA) where: Base-Base interactions energy: -190.810 where: short stacking energy: -102.627 Base-Backbone interact. energy: -1.139 local terms energy: -138.511650 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -6.998 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: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -226.511170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.511170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.511170 (E_RNA) where: Base-Base interactions energy: -104.552 where: short stacking energy: -78.307 Base-Backbone interact. energy: 1.280 local terms energy: -123.239320 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -23.123 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) out arg RESULTS//1/WT_A2058frag-1111a2ca_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -811.288506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.288506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.288506 (E_RNA) where: Base-Base interactions energy: -570.504 where: short stacking energy: -218.345 Base-Backbone interact. energy: -2.980 local terms energy: -237.804794 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -65.850 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: 2, replica: 5 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -801.422916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.422916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.422916 (E_RNA) where: Base-Base interactions energy: -553.694 where: short stacking energy: -244.399 Base-Backbone interact. energy: 1.739 local terms energy: -249.468232 where: bonds (distance) C4'-P energy: -50.114 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -27.453 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: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -758.571251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.571251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.571251 (E_RNA) where: Base-Base interactions energy: -514.388 where: short stacking energy: -224.199 Base-Backbone interact. energy: -1.293 local terms energy: -242.891037 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -46.151 flat angles C4'-P-C4' energy: -48.736 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -68.239 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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -731.945190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.945190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.945190 (E_RNA) where: Base-Base interactions energy: -495.028 where: short stacking energy: -222.396 Base-Backbone interact. energy: 0.621 local terms energy: -237.538550 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -65.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -694.173604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.173604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.173604 (E_RNA) where: Base-Base interactions energy: -457.981 where: short stacking energy: -176.397 Base-Backbone interact. energy: -1.163 local terms energy: -235.029759 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -52.956 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -61.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -667.688692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.688692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.688692 (E_RNA) where: Base-Base interactions energy: -450.548 where: short stacking energy: -186.847 Base-Backbone interact. energy: -0.759 local terms energy: -216.381655 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -43.289 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -55.257 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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -504.905833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.905833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.905833 (E_RNA) where: Base-Base interactions energy: -338.956 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.778 local terms energy: -165.171753 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -38.740 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -500.586094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.586094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.586094 (E_RNA) where: Base-Base interactions energy: -331.520 where: short stacking energy: -155.932 Base-Backbone interact. energy: -1.590 local terms energy: -167.475421 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -302.660779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.660779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.660779 (E_RNA) where: Base-Base interactions energy: -144.946 where: short stacking energy: -76.938 Base-Backbone interact. energy: -0.933 local terms energy: -156.782376 where: bonds (distance) C4'-P energy: -42.901 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -44.773 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -4.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -215.006943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.006943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.006943 (E_RNA) where: Base-Base interactions energy: -87.828 where: short stacking energy: -62.063 Base-Backbone interact. energy: -0.103 local terms energy: -127.076048 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -5.940 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE