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/hey-7efa92e0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hey-7efa92e0/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((........)))))..............(((((...(((.........)))..)))))._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 45, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/hey-7efa92e0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hey-7efa92e0/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((........)))))..............(((((...(((.........)))..)))))._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 45, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/hey-7efa92e0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hey-7efa92e0/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((........)))))..............(((((...(((.........)))..)))))._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 45, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/hey-7efa92e0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hey-7efa92e0/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((........)))))..............(((((...(((.........)))..)))))._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 45, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/hey-7efa92e0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hey-7efa92e0/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((........)))))..............(((((...(((.........)))..)))))._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 45, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/hey-7efa92e0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hey-7efa92e0/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((........)))))..............(((((...(((.........)))..)))))._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 45, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/hey-7efa92e0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hey-7efa92e0/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((........)))))..............(((((...(((.........)))..)))))._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 45, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/hey-7efa92e0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hey-7efa92e0/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((........)))))..............(((((...(((.........)))..)))))._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 45, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/hey-7efa92e0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hey-7efa92e0/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((........)))))..............(((((...(((.........)))..)))))._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 45, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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/hey-7efa92e0/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/hey-7efa92e0/inputs/seq.fa: 1 curr_seq: _GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUAUGUAGCUUACCUCCUCAUAAGCAAUACACUGAAAAUGUUUAGACGGGCUCACAUCACCCCAUAAACA 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 72 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: 365 n_atoms_counter: 365 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.........(((((........)))))..............(((((...(((.........)))..)))))._ nucl1: 13, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 12, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 11, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 10, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 9, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 51, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 50, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 49, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 45, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 44, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 43, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 42, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 42, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 41, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 41, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 72.000000 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: 497.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 497.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105026 (E_RNA) where: Base-Base interactions energy: -3.579 where: short stacking energy: -3.579 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 781.344 (S_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: 497.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 497.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105026 (E_RNA) where: Base-Base interactions energy: -3.579 where: short stacking energy: -3.579 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 781.344 (S_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: 497.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 497.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105026 (E_RNA) where: Base-Base interactions energy: -3.579 where: short stacking energy: -3.579 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 781.344 (S_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: 497.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 497.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105026 (E_RNA) where: Base-Base interactions energy: -3.579 where: short stacking energy: -3.579 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 781.344 (S_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: 497.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 497.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105026 (E_RNA) where: Base-Base interactions energy: -3.579 where: short stacking energy: -3.579 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 781.344 (S_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: 497.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 497.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105026 (E_RNA) where: Base-Base interactions energy: -3.579 where: short stacking energy: -3.579 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 781.344 (S_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: 497.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 497.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105026 (E_RNA) where: Base-Base interactions energy: -3.579 where: short stacking energy: -3.579 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 781.344 (S_DIST_RNA) chem. 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: 497.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 497.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105026 (E_RNA) where: Base-Base interactions energy: -3.579 where: short stacking energy: -3.579 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 781.344 (S_DIST_RNA) chem. 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: 497.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 497.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105026 (E_RNA) where: Base-Base interactions energy: -3.579 where: short stacking energy: -3.579 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 781.344 (S_DIST_RNA) chem. 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: 497.239144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 497.239144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.105026 (E_RNA) where: Base-Base interactions energy: -3.579 where: short stacking energy: -3.579 Base-Backbone interact. energy: -0.000 local terms energy: -280.526001 where: bonds (distance) C4'-P energy: -69.954 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -60.471 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 781.344 (S_DIST_RNA) chem. 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: -526.681450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.681450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.517540 (E_RNA) where: Base-Base interactions energy: -334.118 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.452 local terms energy: -201.947919 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 9.836 (S_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: -501.016413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.016413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.059098 (E_RNA) where: Base-Base interactions energy: -294.627 where: short stacking energy: -174.443 Base-Backbone interact. energy: -0.511 local terms energy: -212.921715 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -47.042 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 7.043 (S_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: -483.501098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.501098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.810885 (E_RNA) where: Base-Base interactions energy: -290.738 where: short stacking energy: -130.216 Base-Backbone interact. energy: 0.574 local terms energy: -193.647062 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.310 (S_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: -466.371611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.371611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.283834 (E_RNA) where: Base-Base interactions energy: -292.101 where: short stacking energy: -127.755 Base-Backbone interact. energy: -2.153 local terms energy: -174.030434 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -28.095 Dist. restrs. and SS energy: 1.912 (S_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: -403.055298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.055298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.592639 (E_RNA) where: Base-Base interactions energy: -235.673 where: short stacking energy: -94.969 Base-Backbone interact. energy: -0.302 local terms energy: -171.617938 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 4.537 (S_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: -472.111969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.111969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.983789 (E_RNA) where: Base-Base interactions energy: -307.229 where: short stacking energy: -127.692 Base-Backbone interact. energy: -1.545 local terms energy: -164.209986 where: bonds (distance) C4'-P energy: -35.898 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -37.728 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.872 (S_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: -435.553178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.553178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.821442 (E_RNA) where: Base-Base interactions energy: -267.604 where: short stacking energy: -116.440 Base-Backbone interact. energy: 1.411 local terms energy: -170.629025 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -19.382 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. 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: -344.647492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.647492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.382105 (E_RNA) where: Base-Base interactions energy: -205.334 where: short stacking energy: -88.061 Base-Backbone interact. energy: -0.812 local terms energy: -143.236139 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -1.290 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 4.735 (S_DIST_RNA) chem. 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: -336.257571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.257571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.754648 (E_RNA) where: Base-Base interactions energy: -188.396 where: short stacking energy: -82.186 Base-Backbone interact. energy: -1.634 local terms energy: -158.724911 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -42.562 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. 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: -389.453790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.453790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.469564 (E_RNA) where: Base-Base interactions energy: -258.913 where: short stacking energy: -110.620 Base-Backbone interact. energy: -0.642 local terms energy: -137.914236 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. 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: -569.752148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.752148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.078346 (E_RNA) where: Base-Base interactions energy: -386.514 where: short stacking energy: -161.512 Base-Backbone interact. energy: 0.311 local terms energy: -185.875608 where: bonds (distance) C4'-P energy: -35.678 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -529.667474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.667474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.171041 (E_RNA) where: Base-Base interactions energy: -339.541 where: short stacking energy: -165.625 Base-Backbone interact. energy: 0.871 local terms energy: -197.500953 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -37.155 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -546.900886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.900886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.271080 (E_RNA) where: Base-Base interactions energy: -350.191 where: short stacking energy: -156.959 Base-Backbone interact. energy: -0.688 local terms energy: -196.392817 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -55.498 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.370 (S_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: -464.002594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.002594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.718233 (E_RNA) where: Base-Base interactions energy: -290.044 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.420 local terms energy: -179.254259 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 5.716 (S_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: -541.686071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.686071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.107619 (E_RNA) where: Base-Base interactions energy: -356.299 where: short stacking energy: -170.893 Base-Backbone interact. energy: 1.868 local terms energy: -187.676584 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -48.122 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -32.965 Dist. restrs. and SS energy: 0.422 (S_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: -475.978588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.978588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.776614 (E_RNA) where: Base-Base interactions energy: -311.272 where: short stacking energy: -125.366 Base-Backbone interact. energy: -0.790 local terms energy: -164.713906 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.798 (S_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: -460.504172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.504172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.719402 (E_RNA) where: Base-Base interactions energy: -290.537 where: short stacking energy: -129.359 Base-Backbone interact. energy: 2.226 local terms energy: -173.408456 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. 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: -454.863611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.863611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.301235 (E_RNA) where: Base-Base interactions energy: -267.931 where: short stacking energy: -112.343 Base-Backbone interact. energy: 1.529 local terms energy: -188.899382 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. 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: -361.395264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.395264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.344335 (E_RNA) where: Base-Base interactions energy: -248.892 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.615 local terms energy: -125.837242 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 13.949 (S_DIST_RNA) chem. 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: -448.119978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.119978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.080671 (E_RNA) where: Base-Base interactions energy: -285.187 where: short stacking energy: -126.074 Base-Backbone interact. energy: 0.014 local terms energy: -168.907783 where: bonds (distance) C4'-P energy: -40.822 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -38.470 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -619.118126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.118126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.271312 (E_RNA) where: Base-Base interactions energy: -411.831 where: short stacking energy: -173.755 Base-Backbone interact. energy: 0.734 local terms energy: -212.174352 where: bonds (distance) C4'-P energy: -49.950 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -42.191 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -41.759 Dist. restrs. and SS energy: 4.153 (S_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: 4 Temperature: 0.950000 Total energy: -589.404930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.404930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.541473 (E_RNA) where: Base-Base interactions energy: -373.641 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.559 local terms energy: -218.341420 where: bonds (distance) C4'-P energy: -39.992 bonds (distance) P-C4' energy: -52.827 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -33.672 tors. eta vs tors. theta energy: -44.194 Dist. restrs. and SS energy: 3.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -571.529412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.529412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.955844 (E_RNA) where: Base-Base interactions energy: -365.224 where: short stacking energy: -165.421 Base-Backbone interact. energy: -0.991 local terms energy: -205.741144 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -519.323902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.323902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.205194 (E_RNA) where: Base-Base interactions energy: -326.834 where: short stacking energy: -131.927 Base-Backbone interact. energy: 2.634 local terms energy: -196.004689 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -22.893 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -570.345902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.345902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801968 (E_RNA) where: Base-Base interactions energy: -361.035 where: short stacking energy: -178.644 Base-Backbone interact. energy: -0.727 local terms energy: -209.039755 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -38.320 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -59.926 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -512.943630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.943630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.028227 (E_RNA) where: Base-Base interactions energy: -331.868 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.902 local terms energy: -181.258838 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 1.085 (S_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: -521.383739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.383739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.981629 (E_RNA) where: Base-Base interactions energy: -323.678 where: short stacking energy: -150.609 Base-Backbone interact. energy: 0.736 local terms energy: -199.039441 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -39.667 flat angles C4'-P-C4' energy: -42.998 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 0.598 (S_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: -447.778433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.778433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.685459 (E_RNA) where: Base-Base interactions energy: -304.601 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.117 local terms energy: -144.967721 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -38.286 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. 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: -478.464593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.464593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.108591 (E_RNA) where: Base-Base interactions energy: -303.858 where: short stacking energy: -135.934 Base-Backbone interact. energy: -1.825 local terms energy: -173.425567 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. 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: -366.662418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.662418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.800071 (E_RNA) where: Base-Base interactions energy: -224.156 where: short stacking energy: -87.602 Base-Backbone interact. energy: -1.040 local terms energy: -147.603662 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -630.439576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.439576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.742522 (E_RNA) where: Base-Base interactions energy: -402.391 where: short stacking energy: -196.738 Base-Backbone interact. energy: -0.685 local terms energy: -228.666567 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 1.303 (S_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: 5 Temperature: 0.950000 Total energy: -586.891131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.891131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675618 (E_RNA) where: Base-Base interactions energy: -369.385 where: short stacking energy: -182.870 Base-Backbone interact. energy: -0.774 local terms energy: -223.516943 where: bonds (distance) C4'-P energy: -40.565 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 6.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -606.616714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.616714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821393 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -178.858 Base-Backbone interact. energy: -0.768 local terms energy: -215.386999 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -53.364 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -582.364761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.364761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.595491 (E_RNA) where: Base-Base interactions energy: -385.544 where: short stacking energy: -183.010 Base-Backbone interact. energy: -0.723 local terms energy: -196.328000 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -40.941 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -507.128384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.128384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.042281 (E_RNA) where: Base-Base interactions energy: -335.140 where: short stacking energy: -144.249 Base-Backbone interact. energy: -0.323 local terms energy: -172.579326 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.914 (S_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: 5 Temperature: 1.150000 Total energy: -551.734088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.029163 (E_RNA) where: Base-Base interactions energy: -353.076 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.654 local terms energy: -199.299937 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 1.295 (S_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: -498.102852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.102852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.374484 (E_RNA) where: Base-Base interactions energy: -306.899 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.240 local terms energy: -191.235199 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.272 (S_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: -447.024629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.024629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.726849 (E_RNA) where: Base-Base interactions energy: -297.553 where: short stacking energy: -126.819 Base-Backbone interact. energy: -1.455 local terms energy: -152.719020 where: bonds (distance) C4'-P energy: -33.200 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -45.638 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. 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: -470.273038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.273038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.885248 (E_RNA) where: Base-Base interactions energy: -305.531 where: short stacking energy: -125.804 Base-Backbone interact. energy: 0.390 local terms energy: -165.744356 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. 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: -401.553738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.553738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.104735 (E_RNA) where: Base-Base interactions energy: -239.836 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.459 local terms energy: -163.808937 where: bonds (distance) C4'-P energy: -41.411 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -648.208851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.208851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.700829 (E_RNA) where: Base-Base interactions energy: -420.930 where: short stacking energy: -185.095 Base-Backbone interact. energy: -0.382 local terms energy: -227.388203 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -46.899 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.492 (S_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: 6 Temperature: 0.950000 Total energy: -613.758949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.758949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.771084 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -187.218 Base-Backbone interact. energy: -0.113 local terms energy: -224.112519 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -46.237 flat angles C4'-P-C4' energy: -51.350 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -592.808580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.808580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.020042 (E_RNA) where: Base-Base interactions energy: -376.336 where: short stacking energy: -187.250 Base-Backbone interact. energy: 0.439 local terms energy: -217.123127 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -623.702990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.702990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.835656 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -187.310 Base-Backbone interact. energy: 0.780 local terms energy: -222.551333 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -46.877 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -55.605 Dist. restrs. and SS energy: 0.133 (S_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: 6 Temperature: 1.100000 Total energy: -576.850666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.013013 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -163.389 Base-Backbone interact. energy: -1.738 local terms energy: -191.393719 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -482.452652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.452652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.018343 (E_RNA) where: Base-Base interactions energy: -319.630 where: short stacking energy: -136.652 Base-Backbone interact. energy: 4.862 local terms energy: -168.250175 where: bonds (distance) C4'-P energy: -36.959 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.566 (S_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: -486.066077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.066077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.198883 (E_RNA) where: Base-Base interactions energy: -320.356 where: short stacking energy: -135.577 Base-Backbone interact. energy: -1.181 local terms energy: -164.661532 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. 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: -493.813886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.813886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.913412 (E_RNA) where: Base-Base interactions energy: -300.622 where: short stacking energy: -123.153 Base-Backbone interact. energy: 0.917 local terms energy: -194.208961 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -477.270605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.270605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.720620 (E_RNA) where: Base-Base interactions energy: -291.222 where: short stacking energy: -120.975 Base-Backbone interact. energy: -1.477 local terms energy: -185.021111 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -25.862 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -398.573747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.573747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.938308 (E_RNA) where: Base-Base interactions energy: -241.456 where: short stacking energy: -112.273 Base-Backbone interact. energy: -1.209 local terms energy: -160.272733 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -645.763193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.763193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.064017 (E_RNA) where: Base-Base interactions energy: -424.794 where: short stacking energy: -191.415 Base-Backbone interact. energy: -0.837 local terms energy: -220.432984 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -46.895 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -46.282 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -607.862768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.862768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.583664 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -207.727 Base-Backbone interact. energy: -1.019 local terms energy: -220.110879 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -39.604 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -57.232 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -590.168377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.168377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.426887 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -162.223 Base-Backbone interact. energy: -0.603 local terms energy: -205.607907 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -35.327 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -670.058767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.058767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.262760 (E_RNA) where: Base-Base interactions energy: -459.317 where: short stacking energy: -213.511 Base-Backbone interact. energy: -0.279 local terms energy: -210.667693 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -60.837 Dist. restrs. and SS energy: 0.204 (S_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: 7 Temperature: 1.100000 Total energy: -607.125933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.125933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.429323 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -166.656 Base-Backbone interact. energy: -1.226 local terms energy: -203.014220 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -495.317920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.317920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.513193 (E_RNA) where: Base-Base interactions energy: -328.435 where: short stacking energy: -157.389 Base-Backbone interact. energy: -0.657 local terms energy: -166.421241 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.195 (S_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: -513.191717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.403947 (E_RNA) where: Base-Base interactions energy: -321.854 where: short stacking energy: -134.684 Base-Backbone interact. energy: -0.208 local terms energy: -191.341300 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -47.426 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. 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: -502.444698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.444698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.231174 (E_RNA) where: Base-Base interactions energy: -340.671 where: short stacking energy: -143.229 Base-Backbone interact. energy: -1.363 local terms energy: -161.197875 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -36.656 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -475.273657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.273657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.818020 (E_RNA) where: Base-Base interactions energy: -311.117 where: short stacking energy: -142.817 Base-Backbone interact. energy: 0.566 local terms energy: -165.267151 where: bonds (distance) C4'-P energy: -37.423 bonds (distance) P-C4' energy: -37.697 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -28.366 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -417.329394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.329394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.079992 (E_RNA) where: Base-Base interactions energy: -268.469 where: short stacking energy: -113.245 Base-Backbone interact. energy: -1.770 local terms energy: -150.841105 where: bonds (distance) C4'-P energy: -38.333 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -663.398845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.398845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.920093 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -188.354 Base-Backbone interact. energy: -0.954 local terms energy: -234.245876 where: bonds (distance) C4'-P energy: -52.568 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.521 (S_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: 8 Temperature: 0.950000 Total energy: -618.118826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.118826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.592320 (E_RNA) where: Base-Base interactions energy: -415.182 where: short stacking energy: -188.961 Base-Backbone interact. energy: 0.309 local terms energy: -206.719574 where: bonds (distance) C4'-P energy: -41.544 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 3.473 (S_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: 8 Temperature: 1.000000 Total energy: -697.554752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.554752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.960360 (E_RNA) where: Base-Base interactions energy: -463.465 where: short stacking energy: -198.609 Base-Backbone interact. energy: -1.464 local terms energy: -233.031567 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: 0.406 (S_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: -587.149144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.149144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295895 (E_RNA) where: Base-Base interactions energy: -366.432 where: short stacking energy: -182.154 Base-Backbone interact. energy: -0.297 local terms energy: -220.566639 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -52.575 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: 0.147 (S_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: 8 Temperature: 1.100000 Total energy: -601.962863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.962863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.044767 (E_RNA) where: Base-Base interactions energy: -403.330 where: short stacking energy: -150.027 Base-Backbone interact. energy: -1.782 local terms energy: -197.932704 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -504.238740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.238740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.462766 (E_RNA) where: Base-Base interactions energy: -320.627 where: short stacking energy: -135.482 Base-Backbone interact. energy: 1.948 local terms energy: -185.784091 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.224 (S_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: -495.354806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.354806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.785613 (E_RNA) where: Base-Base interactions energy: -317.017 where: short stacking energy: -127.150 Base-Backbone interact. energy: 0.868 local terms energy: -179.636927 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -31.710 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.431 (S_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: -498.585807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.585807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.022497 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -133.086 Base-Backbone interact. energy: -1.249 local terms energy: -180.729441 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. 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: -476.116019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.116019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.034653 (E_RNA) where: Base-Base interactions energy: -305.449 where: short stacking energy: -136.740 Base-Backbone interact. energy: -1.122 local terms energy: -170.463265 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -28.449 tors. eta vs tors. theta energy: -34.873 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. 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: -398.086884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.086884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.330191 (E_RNA) where: Base-Base interactions energy: -249.872 where: short stacking energy: -102.806 Base-Backbone interact. energy: -0.999 local terms energy: -151.459391 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 4.243 (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/hey-7efa92e0_01 ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -684.535564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.535564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.597740 (E_RNA) where: Base-Base interactions energy: -454.731 where: short stacking energy: -195.696 Base-Backbone interact. energy: -0.739 local terms energy: -229.127414 where: bonds (distance) C4'-P energy: -37.106 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -56.406 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -723.022468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.022468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.306896 (E_RNA) where: Base-Base interactions energy: -493.345 where: short stacking energy: -214.764 Base-Backbone interact. energy: -0.577 local terms energy: -229.385262 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -65.824 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -621.410823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.410823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.672673 (E_RNA) where: Base-Base interactions energy: -414.985 where: short stacking energy: -188.411 Base-Backbone interact. energy: -0.584 local terms energy: -210.103701 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -36.902 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 4.262 (S_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: 9 Temperature: 1.050000 Total energy: -656.635226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.635226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.038598 (E_RNA) where: Base-Base interactions energy: -437.697 where: short stacking energy: -206.796 Base-Backbone interact. energy: -0.292 local terms energy: -219.049053 where: bonds (distance) C4'-P energy: -51.209 bonds (distance) P-C4' energy: -49.347 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.403 (S_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: 9 Temperature: 1.100000 Total energy: -595.843858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.843858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.528244 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -181.365 Base-Backbone interact. energy: -0.188 local terms energy: -210.719411 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.684 (S_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: -523.948176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.948176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.604963 (E_RNA) where: Base-Base interactions energy: -338.231 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.620 local terms energy: -185.753708 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -460.268417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.268417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.362872 (E_RNA) where: Base-Base interactions energy: -294.779 where: short stacking energy: -119.169 Base-Backbone interact. energy: 2.976 local terms energy: -169.560339 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -38.144 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -19.440 Dist. restrs. and SS energy: 1.094 (S_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: -495.323745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.323745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.916841 (E_RNA) where: Base-Base interactions energy: -313.098 where: short stacking energy: -135.357 Base-Backbone interact. energy: -1.185 local terms energy: -181.633420 where: bonds (distance) C4'-P energy: -42.985 bonds (distance) P-C4' energy: -38.786 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -32.019 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. 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: -497.510608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.510608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.392501 (E_RNA) where: Base-Base interactions energy: -327.024 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.867 local terms energy: -170.501327 where: bonds (distance) C4'-P energy: -40.239 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -33.241 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. 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: -406.632149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.632149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.157268 (E_RNA) where: Base-Base interactions energy: -243.921 where: short stacking energy: -89.641 Base-Backbone interact. energy: -2.146 local terms energy: -165.090340 where: bonds (distance) C4'-P energy: -50.025 bonds (distance) P-C4' energy: -39.918 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -18.872 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -736.986844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.986844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.784619 (E_RNA) where: Base-Base interactions energy: -493.903 where: short stacking energy: -231.136 Base-Backbone interact. energy: -0.111 local terms energy: -243.770696 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -68.171 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -679.949345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.949345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.486171 (E_RNA) where: Base-Base interactions energy: -445.709 where: short stacking energy: -194.779 Base-Backbone interact. energy: -1.088 local terms energy: -233.689179 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -52.280 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -34.385 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.537 (S_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: 10 Temperature: 1.000000 Total energy: -695.938127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.938127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.174066 (E_RNA) where: Base-Base interactions energy: -482.136 where: short stacking energy: -207.044 Base-Backbone interact. energy: -0.473 local terms energy: -213.564457 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -40.594 flat angles C4'-P-C4' energy: -47.853 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -53.330 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -619.556062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.556062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.791091 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -187.378 Base-Backbone interact. energy: -0.372 local terms energy: -213.780966 where: bonds (distance) C4'-P energy: -37.567 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -61.293 Dist. restrs. and SS energy: 2.235 (S_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: 10 Temperature: 1.100000 Total energy: -582.938190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.374427 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -177.040 Base-Backbone interact. energy: -1.378 local terms energy: -218.122346 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -48.357 flat angles C4'-P-C4' energy: -51.438 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.436 (S_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: -513.012973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.012973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.161367 (E_RNA) where: Base-Base interactions energy: -332.473 where: short stacking energy: -145.137 Base-Backbone interact. energy: 0.581 local terms energy: -182.269047 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -523.652348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.652348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.055481 (E_RNA) where: Base-Base interactions energy: -345.880 where: short stacking energy: -145.550 Base-Backbone interact. energy: 2.304 local terms energy: -181.479595 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -426.621454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.621454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.338637 (E_RNA) where: Base-Base interactions energy: -271.162 where: short stacking energy: -118.436 Base-Backbone interact. energy: -0.703 local terms energy: -155.473810 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -37.792 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. 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: -462.344845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.344845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.829110 (E_RNA) where: Base-Base interactions energy: -301.773 where: short stacking energy: -142.109 Base-Backbone interact. energy: 0.094 local terms energy: -161.149781 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. 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: -423.837500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.837500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.442428 (E_RNA) where: Base-Base interactions energy: -264.235 where: short stacking energy: -109.179 Base-Backbone interact. energy: -0.490 local terms energy: -161.717436 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -762.940583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.940583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.019342 (E_RNA) where: Base-Base interactions energy: -524.829 where: short stacking energy: -210.910 Base-Backbone interact. energy: -0.146 local terms energy: -238.044478 where: bonds (distance) C4'-P energy: -51.582 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -28.842 tors. eta vs tors. theta energy: -58.764 Dist. restrs. and SS energy: 0.079 (S_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: -706.074183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.074183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.330047 (E_RNA) where: Base-Base interactions energy: -475.963 where: short stacking energy: -191.903 Base-Backbone interact. energy: -0.644 local terms energy: -229.723220 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -29.412 tors. eta vs tors. theta energy: -57.396 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -649.884780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.884780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.393870 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.358 local terms energy: -230.428968 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -45.599 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.509 (S_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: 11 Temperature: 1.050000 Total energy: -581.565907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.565907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.617299 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -171.690 Base-Backbone interact. energy: 0.055 local terms energy: -206.966669 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -48.334 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -588.016456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.016456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.070113 (E_RNA) where: Base-Base interactions energy: -398.716 where: short stacking energy: -178.721 Base-Backbone interact. energy: -0.270 local terms energy: -192.084074 where: bonds (distance) C4'-P energy: -35.218 bonds (distance) P-C4' energy: -35.799 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -551.662546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.662546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.827331 (E_RNA) where: Base-Base interactions energy: -353.352 where: short stacking energy: -155.788 Base-Backbone interact. energy: 1.990 local terms energy: -200.465840 where: bonds (distance) C4'-P energy: -34.527 bonds (distance) P-C4' energy: -48.013 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -503.179715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.179715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.627056 (E_RNA) where: Base-Base interactions energy: -327.366 where: short stacking energy: -143.663 Base-Backbone interact. energy: -0.434 local terms energy: -175.827557 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -484.883771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.883771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.188027 (E_RNA) where: Base-Base interactions energy: -306.073 where: short stacking energy: -139.174 Base-Backbone interact. energy: -0.664 local terms energy: -178.450323 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -32.503 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -429.527353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.527353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.402657 (E_RNA) where: Base-Base interactions energy: -264.652 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.422 local terms energy: -165.329437 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. 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: -402.535979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.535979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.924102 (E_RNA) where: Base-Base interactions energy: -263.562 where: short stacking energy: -94.688 Base-Backbone interact. energy: 0.036 local terms energy: -139.398333 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -750.706093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.706093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.121840 (E_RNA) where: Base-Base interactions energy: -502.702 where: short stacking energy: -226.684 Base-Backbone interact. energy: -0.692 local terms energy: -247.727966 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -54.809 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: 0.416 (S_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: -706.828641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.828641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.217860 (E_RNA) where: Base-Base interactions energy: -470.833 where: short stacking energy: -191.141 Base-Backbone interact. energy: -0.399 local terms energy: -235.985111 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -58.589 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -629.887643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.887643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.315924 (E_RNA) where: Base-Base interactions energy: -412.661 where: short stacking energy: -179.841 Base-Backbone interact. energy: 1.707 local terms energy: -219.361072 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.428 (S_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: 12 Temperature: 1.050000 Total energy: -620.374039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.374039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.529410 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -188.061 Base-Backbone interact. energy: -0.824 local terms energy: -207.563988 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -46.486 flat angles C4'-P-C4' energy: -40.325 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -604.267717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.815830 (E_RNA) where: Base-Base interactions energy: -375.784 where: short stacking energy: -180.322 Base-Backbone interact. energy: -1.343 local terms energy: -228.689229 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -54.423 Dist. restrs. and SS energy: 1.548 (S_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: 12 Temperature: 1.150000 Total energy: -561.719045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.719045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.231853 (E_RNA) where: Base-Base interactions energy: -359.423 where: short stacking energy: -160.475 Base-Backbone interact. energy: 1.947 local terms energy: -204.755329 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.513 (S_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: 12 Temperature: 1.200000 Total energy: -511.545157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.545157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.699318 (E_RNA) where: Base-Base interactions energy: -328.068 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.532 local terms energy: -183.098943 where: bonds (distance) C4'-P energy: -34.572 bonds (distance) P-C4' energy: -35.537 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -508.971521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.971521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.457009 (E_RNA) where: Base-Base interactions energy: -317.237 where: short stacking energy: -134.582 Base-Backbone interact. energy: -0.182 local terms energy: -192.038232 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -440.718882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.718882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.035282 (E_RNA) where: Base-Base interactions energy: -274.912 where: short stacking energy: -126.470 Base-Backbone interact. energy: 0.239 local terms energy: -167.362448 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -438.237012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.237012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.417670 (E_RNA) where: Base-Base interactions energy: -282.502 where: short stacking energy: -126.932 Base-Backbone interact. energy: 1.729 local terms energy: -157.644302 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -26.803 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -761.522848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.522848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.581659 (E_RNA) where: Base-Base interactions energy: -509.604 where: short stacking energy: -223.985 Base-Backbone interact. energy: -0.319 local terms energy: -251.658696 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -71.555 Dist. restrs. and SS energy: 0.059 (S_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: -738.112433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.112433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.331182 (E_RNA) where: Base-Base interactions energy: -500.821 where: short stacking energy: -209.300 Base-Backbone interact. energy: -0.370 local terms energy: -237.140996 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -45.914 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -66.407 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -609.388123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.388123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112331 (E_RNA) where: Base-Base interactions energy: -404.253 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.489 local terms energy: -205.370503 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -648.418983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.418983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.693392 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -202.614 Base-Backbone interact. energy: -1.204 local terms energy: -216.269789 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -68.974 Dist. restrs. and SS energy: 0.274 (S_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: -620.608977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.608977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.935179 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -176.770 Base-Backbone interact. energy: 1.709 local terms energy: -227.134521 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -56.301 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.326 (S_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: 13 Temperature: 1.150000 Total energy: -573.766406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.766406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.179635 (E_RNA) where: Base-Base interactions energy: -366.860 where: short stacking energy: -173.710 Base-Backbone interact. energy: -1.290 local terms energy: -206.029522 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.413 (S_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: 13 Temperature: 1.200000 Total energy: -514.353021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.802036 (E_RNA) where: Base-Base interactions energy: -328.480 where: short stacking energy: -127.015 Base-Backbone interact. energy: -2.037 local terms energy: -184.285126 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -39.858 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.449 (S_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: 13 Temperature: 1.250000 Total energy: -480.360808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.360808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.991451 (E_RNA) where: Base-Base interactions energy: -301.114 where: short stacking energy: -131.587 Base-Backbone interact. energy: 3.200 local terms energy: -183.077365 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. 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: -456.458024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.458024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.546314 (E_RNA) where: Base-Base interactions energy: -274.599 where: short stacking energy: -115.591 Base-Backbone interact. energy: 0.456 local terms energy: -184.403130 where: bonds (distance) C4'-P energy: -37.435 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -427.220246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.220246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.267738 (E_RNA) where: Base-Base interactions energy: -267.647 where: short stacking energy: -106.574 Base-Backbone interact. energy: -1.001 local terms energy: -159.619702 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -22.601 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -784.814936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.814936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.040718 (E_RNA) where: Base-Base interactions energy: -527.694 where: short stacking energy: -231.595 Base-Backbone interact. energy: -0.450 local terms energy: -256.896153 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -70.179 Dist. restrs. and SS energy: 0.226 (S_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: 14 Temperature: 0.950000 Total energy: -740.808843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.808843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.196112 (E_RNA) where: Base-Base interactions energy: -506.309 where: short stacking energy: -210.104 Base-Backbone interact. energy: -0.159 local terms energy: -234.728198 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -60.641 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -624.936725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.936725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.047216 (E_RNA) where: Base-Base interactions energy: -408.040 where: short stacking energy: -174.726 Base-Backbone interact. energy: -0.197 local terms energy: -216.809428 where: bonds (distance) C4'-P energy: -41.560 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -630.203755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.203755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.737246 (E_RNA) where: Base-Base interactions energy: -412.842 where: short stacking energy: -186.457 Base-Backbone interact. energy: 0.620 local terms energy: -218.515369 where: bonds (distance) C4'-P energy: -37.184 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -52.515 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.533 (S_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: -672.959235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.959235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.405692 (E_RNA) where: Base-Base interactions energy: -456.000 where: short stacking energy: -188.671 Base-Backbone interact. energy: -1.389 local terms energy: -216.016949 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -47.175 flat angles C4'-P-C4' energy: -48.093 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.446 (S_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: 14 Temperature: 1.150000 Total energy: -574.389800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.389800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.772362 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -171.329 Base-Backbone interact. energy: -0.679 local terms energy: -204.568957 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -47.650 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -522.987443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.987443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.287262 (E_RNA) where: Base-Base interactions energy: -342.553 where: short stacking energy: -141.891 Base-Backbone interact. energy: -0.947 local terms energy: -179.786581 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -485.610778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.610778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.651198 (E_RNA) where: Base-Base interactions energy: -309.354 where: short stacking energy: -132.951 Base-Backbone interact. energy: -0.544 local terms energy: -176.752602 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -29.416 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -447.879440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.879440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.455637 (E_RNA) where: Base-Base interactions energy: -290.991 where: short stacking energy: -128.375 Base-Backbone interact. energy: 0.024 local terms energy: -157.489000 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -35.282 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -453.720581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.720581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.831099 (E_RNA) where: Base-Base interactions energy: -285.428 where: short stacking energy: -127.058 Base-Backbone interact. energy: -1.256 local terms energy: -167.146961 where: bonds (distance) C4'-P energy: -40.660 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -24.142 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -769.249083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.249083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.328665 (E_RNA) where: Base-Base interactions energy: -524.667 where: short stacking energy: -218.133 Base-Backbone interact. energy: -0.794 local terms energy: -243.867911 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: 0.080 (S_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: 15 Temperature: 0.950000 Total energy: -735.761542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.761542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.574271 (E_RNA) where: Base-Base interactions energy: -491.181 where: short stacking energy: -208.054 Base-Backbone interact. energy: 0.017 local terms energy: -245.410401 where: bonds (distance) C4'-P energy: -48.025 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -55.460 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -61.464 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -644.667158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.667158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.106637 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -200.097 Base-Backbone interact. energy: -0.214 local terms energy: -229.052119 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -59.733 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -708.870051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.870051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.489175 (E_RNA) where: Base-Base interactions energy: -480.630 where: short stacking energy: -209.548 Base-Backbone interact. energy: 0.385 local terms energy: -229.244139 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -48.157 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -57.112 Dist. restrs. and SS energy: 0.619 (S_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: 15 Temperature: 1.100000 Total energy: -602.721937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.097584 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -184.177 Base-Backbone interact. energy: 0.436 local terms energy: -182.810848 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -36.423 flat angles C4'-P-C4' energy: -50.432 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.376 (S_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: 15 Temperature: 1.150000 Total energy: -569.799533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.799533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.150177 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.088 local terms energy: -190.623244 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -38.310 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -43.804 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -497.267354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.267354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.294132 (E_RNA) where: Base-Base interactions energy: -317.419 where: short stacking energy: -139.663 Base-Backbone interact. energy: 1.253 local terms energy: -181.127848 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -41.451 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -469.167943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.167943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.650306 (E_RNA) where: Base-Base interactions energy: -298.454 where: short stacking energy: -137.346 Base-Backbone interact. energy: 0.688 local terms energy: -171.884309 where: bonds (distance) C4'-P energy: -40.060 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -441.036189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.036189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.381903 (E_RNA) where: Base-Base interactions energy: -289.141 where: short stacking energy: -129.200 Base-Backbone interact. energy: -1.095 local terms energy: -151.145052 where: bonds (distance) C4'-P energy: -35.431 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -484.472984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.472984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.913794 (E_RNA) where: Base-Base interactions energy: -317.622 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.333 local terms energy: -166.958527 where: bonds (distance) C4'-P energy: -31.772 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -28.268 Dist. restrs. and SS energy: 0.441 (S_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: -754.346685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.346685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.484929 (E_RNA) where: Base-Base interactions energy: -509.931 where: short stacking energy: -218.720 Base-Backbone interact. energy: 2.146 local terms energy: -246.700139 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -51.972 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -770.553962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.553962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.712074 (E_RNA) where: Base-Base interactions energy: -523.666 where: short stacking energy: -231.623 Base-Backbone interact. energy: -0.280 local terms energy: -246.765795 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -52.033 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -37.919 tors. eta vs tors. theta energy: -70.838 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -723.067363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.067363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.147198 (E_RNA) where: Base-Base interactions energy: -485.589 where: short stacking energy: -209.355 Base-Backbone interact. energy: -0.175 local terms energy: -237.383077 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -37.220 tors. eta vs tors. theta energy: -69.348 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -626.143842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.143842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.187019 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -190.897 Base-Backbone interact. energy: -0.966 local terms energy: -217.621565 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -40.609 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -52.491 Dist. restrs. and SS energy: 0.043 (S_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: 16 Temperature: 1.100000 Total energy: -593.098396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.098396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.423003 (E_RNA) where: Base-Base interactions energy: -406.008 where: short stacking energy: -154.867 Base-Backbone interact. energy: 0.352 local terms energy: -187.766483 where: bonds (distance) C4'-P energy: -34.361 bonds (distance) P-C4' energy: -49.066 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.325 (S_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: 16 Temperature: 1.150000 Total energy: -566.003773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.003773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.737279 (E_RNA) where: Base-Base interactions energy: -377.720 where: short stacking energy: -150.968 Base-Backbone interact. energy: -2.027 local terms energy: -186.989931 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -39.280 flat angles P-C4'-P energy: -30.859 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.734 (S_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: -503.137388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.137388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.208659 (E_RNA) where: Base-Base interactions energy: -337.059 where: short stacking energy: -145.654 Base-Backbone interact. energy: -0.425 local terms energy: -165.725148 where: bonds (distance) C4'-P energy: -30.514 bonds (distance) P-C4' energy: -35.993 flat angles C4'-P-C4' energy: -38.745 flat angles P-C4'-P energy: -30.186 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.071 (S_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: 16 Temperature: 1.250000 Total energy: -478.473774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.514602 (E_RNA) where: Base-Base interactions energy: -308.110 where: short stacking energy: -130.367 Base-Backbone interact. energy: 2.340 local terms energy: -173.745498 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. 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: -482.660821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.660821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.266294 (E_RNA) where: Base-Base interactions energy: -302.687 where: short stacking energy: -134.360 Base-Backbone interact. energy: 1.533 local terms energy: -182.111982 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -41.118 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -436.415505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.415505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.973182 (E_RNA) where: Base-Base interactions energy: -283.792 where: short stacking energy: -119.393 Base-Backbone interact. energy: -0.877 local terms energy: -152.303711 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -24.784 Dist. restrs. and SS energy: 0.558 (S_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: -760.919059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.919059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.411656 (E_RNA) where: Base-Base interactions energy: -520.095 where: short stacking energy: -215.482 Base-Backbone interact. energy: -0.710 local terms energy: -240.607052 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -50.506 flat angles P-C4'-P energy: -37.576 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -754.150267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.150267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.444744 (E_RNA) where: Base-Base interactions energy: -502.120 where: short stacking energy: -220.927 Base-Backbone interact. energy: -1.538 local terms energy: -250.786308 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -53.256 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -737.052824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.052824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.384572 (E_RNA) where: Base-Base interactions energy: -496.164 where: short stacking energy: -219.214 Base-Backbone interact. energy: 0.995 local terms energy: -242.215441 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -643.824821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.824821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.203958 (E_RNA) where: Base-Base interactions energy: -410.670 where: short stacking energy: -184.820 Base-Backbone interact. energy: -0.163 local terms energy: -233.370940 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -51.594 flat angles P-C4'-P energy: -35.988 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.379 (S_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: 17 Temperature: 1.100000 Total energy: -587.010069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.010069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.324051 (E_RNA) where: Base-Base interactions energy: -390.870 where: short stacking energy: -157.691 Base-Backbone interact. energy: 0.526 local terms energy: -197.979653 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 1.314 (S_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: -505.579722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.579722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.759961 (E_RNA) where: Base-Base interactions energy: -335.889 where: short stacking energy: -151.351 Base-Backbone interact. energy: 4.508 local terms energy: -174.378917 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -40.264 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.180 (S_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: 17 Temperature: 1.200000 Total energy: -529.020595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.020595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.440174 (E_RNA) where: Base-Base interactions energy: -339.863 where: short stacking energy: -146.540 Base-Backbone interact. energy: 4.003 local terms energy: -193.580531 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. 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: -499.231877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.231877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.496733 (E_RNA) where: Base-Base interactions energy: -313.821 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.798 local terms energy: -184.877926 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -497.276743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.276743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.400688 (E_RNA) where: Base-Base interactions energy: -337.413 where: short stacking energy: -141.143 Base-Backbone interact. energy: -0.213 local terms energy: -159.774811 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -405.963207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.963207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.133841 (E_RNA) where: Base-Base interactions energy: -263.608 where: short stacking energy: -113.088 Base-Backbone interact. energy: -1.023 local terms energy: -142.503116 where: bonds (distance) C4'-P energy: -32.394 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 1.171 (S_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: 18 Temperature: 0.900000 Total energy: -775.089617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.089617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.136041 (E_RNA) where: Base-Base interactions energy: -519.649 where: short stacking energy: -224.294 Base-Backbone interact. energy: -1.286 local terms energy: -254.201317 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -46.150 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -728.852908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.852908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.226483 (E_RNA) where: Base-Base interactions energy: -488.668 where: short stacking energy: -213.691 Base-Backbone interact. energy: -0.210 local terms energy: -240.348767 where: bonds (distance) C4'-P energy: -44.375 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -63.660 Dist. restrs. and SS energy: 0.374 (S_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: 18 Temperature: 1.000000 Total energy: -723.299366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.299366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.461373 (E_RNA) where: Base-Base interactions energy: -496.375 where: short stacking energy: -202.589 Base-Backbone interact. energy: 0.130 local terms energy: -227.216732 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -658.405728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.405728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.496416 (E_RNA) where: Base-Base interactions energy: -427.452 where: short stacking energy: -192.734 Base-Backbone interact. energy: -1.209 local terms energy: -229.835296 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -60.525 Dist. restrs. and SS energy: 0.091 (S_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: 18 Temperature: 1.100000 Total energy: -570.470180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.470180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.827500 (E_RNA) where: Base-Base interactions energy: -370.193 where: short stacking energy: -150.058 Base-Backbone interact. energy: -0.433 local terms energy: -200.201360 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 0.357 (S_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: 18 Temperature: 1.150000 Total energy: -532.909851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.909851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.522363 (E_RNA) where: Base-Base interactions energy: -333.310 where: short stacking energy: -158.261 Base-Backbone interact. energy: -1.607 local terms energy: -198.605207 where: bonds (distance) C4'-P energy: -52.878 bonds (distance) P-C4' energy: -34.104 flat angles C4'-P-C4' energy: -42.213 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -492.632205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.632205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.723661 (E_RNA) where: Base-Base interactions energy: -319.940 where: short stacking energy: -144.411 Base-Backbone interact. energy: -1.358 local terms energy: -171.425625 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -39.275 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. 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: -457.121465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.121465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.548704 (E_RNA) where: Base-Base interactions energy: -290.830 where: short stacking energy: -120.914 Base-Backbone interact. energy: 4.146 local terms energy: -170.864256 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -49.102 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -20.029 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. 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: -504.042789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.042789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.419867 (E_RNA) where: Base-Base interactions energy: -326.679 where: short stacking energy: -130.491 Base-Backbone interact. energy: -0.427 local terms energy: -177.314456 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -421.615980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.615980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.267428 (E_RNA) where: Base-Base interactions energy: -275.844 where: short stacking energy: -112.417 Base-Backbone interact. energy: 2.155 local terms energy: -148.577912 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.651 (S_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: 19 Temperature: 0.900000 Total energy: -779.223508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.223508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.376476 (E_RNA) where: Base-Base interactions energy: -514.108 where: short stacking energy: -223.664 Base-Backbone interact. energy: -0.211 local terms energy: -265.057334 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -70.481 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -734.006427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.006427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.150217 (E_RNA) where: Base-Base interactions energy: -487.267 where: short stacking energy: -219.938 Base-Backbone interact. energy: -0.255 local terms energy: -246.627879 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -72.304 Dist. restrs. and SS energy: 0.144 (S_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: 19 Temperature: 1.000000 Total energy: -694.804006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.804006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.915757 (E_RNA) where: Base-Base interactions energy: -474.732 where: short stacking energy: -201.286 Base-Backbone interact. energy: 0.287 local terms energy: -220.470339 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -61.935 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -639.003082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.003082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.507384 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -186.294 Base-Backbone interact. energy: -1.076 local terms energy: -218.877738 where: bonds (distance) C4'-P energy: -33.979 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -52.850 Dist. restrs. and SS energy: 0.504 (S_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: 19 Temperature: 1.100000 Total energy: -588.587405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.587405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.870860 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -175.354 Base-Backbone interact. energy: -1.097 local terms energy: -197.068088 where: bonds (distance) C4'-P energy: -37.147 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -38.568 flat angles P-C4'-P energy: -27.210 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.283 (S_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: 19 Temperature: 1.150000 Total energy: -546.771089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.771089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.099301 (E_RNA) where: Base-Base interactions energy: -345.538 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.929 local terms energy: -200.632089 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -45.453 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -536.476633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.476633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.551632 (E_RNA) where: Base-Base interactions energy: -332.577 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.480 local terms energy: -203.494711 where: bonds (distance) C4'-P energy: -44.657 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -34.811 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.075 (S_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: 19 Temperature: 1.250000 Total energy: -560.479983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.479983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.621178 (E_RNA) where: Base-Base interactions energy: -370.631 where: short stacking energy: -155.761 Base-Backbone interact. energy: -0.458 local terms energy: -189.532167 where: bonds (distance) C4'-P energy: -35.128 bonds (distance) P-C4' energy: -37.345 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -468.330523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.330523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.585600 (E_RNA) where: Base-Base interactions energy: -295.188 where: short stacking energy: -132.138 Base-Backbone interact. energy: -0.873 local terms energy: -172.525229 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -31.575 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -435.690653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.690653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.535531 (E_RNA) where: Base-Base interactions energy: -281.571 where: short stacking energy: -112.499 Base-Backbone interact. energy: -0.248 local terms energy: -154.716956 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -46.013 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -760.646280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.646280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.009271 (E_RNA) where: Base-Base interactions energy: -513.470 where: short stacking energy: -244.494 Base-Backbone interact. energy: -0.460 local terms energy: -247.079725 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -47.951 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -74.796 Dist. restrs. and SS energy: 0.363 (S_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: 20 Temperature: 0.950000 Total energy: -752.475735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.475735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.568071 (E_RNA) where: Base-Base interactions energy: -502.659 where: short stacking energy: -223.480 Base-Backbone interact. energy: -0.006 local terms energy: -249.903447 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -53.075 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -66.738 Dist. restrs. and SS energy: 0.092 (S_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: 20 Temperature: 1.000000 Total energy: -725.944128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.944128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.418322 (E_RNA) where: Base-Base interactions energy: -488.135 where: short stacking energy: -207.141 Base-Backbone interact. energy: -1.506 local terms energy: -236.777362 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -67.010 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -674.386534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.386534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.970221 (E_RNA) where: Base-Base interactions energy: -447.462 where: short stacking energy: -212.426 Base-Backbone interact. energy: -1.672 local terms energy: -225.836509 where: bonds (distance) C4'-P energy: -41.221 bonds (distance) P-C4' energy: -47.440 flat angles C4'-P-C4' energy: -44.901 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 0.584 (S_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: 20 Temperature: 1.100000 Total energy: -610.380830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.380830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.285106 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -176.803 Base-Backbone interact. energy: -0.493 local terms energy: -217.289464 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -50.956 flat angles C4'-P-C4' energy: -45.860 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 1.904 (S_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: -537.614735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.614735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.656696 (E_RNA) where: Base-Base interactions energy: -354.692 where: short stacking energy: -165.060 Base-Backbone interact. energy: 2.739 local terms energy: -185.704113 where: bonds (distance) C4'-P energy: -39.682 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -556.278511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.278511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521344 (E_RNA) where: Base-Base interactions energy: -361.029 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.404 local terms energy: -195.088368 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.243 (S_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: 20 Temperature: 1.250000 Total energy: -513.474823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.474823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.732871 (E_RNA) where: Base-Base interactions energy: -341.232 where: short stacking energy: -136.792 Base-Backbone interact. energy: -0.447 local terms energy: -172.054112 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -37.015 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -473.660121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.660121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.029314 (E_RNA) where: Base-Base interactions energy: -306.780 where: short stacking energy: -131.096 Base-Backbone interact. energy: -0.493 local terms energy: -166.756608 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -439.336424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.336424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.523471 (E_RNA) where: Base-Base interactions energy: -295.995 where: short stacking energy: -120.651 Base-Backbone interact. energy: -0.327 local terms energy: -143.201864 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -773.609755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.609755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.115121 (E_RNA) where: Base-Base interactions energy: -519.115 where: short stacking energy: -233.881 Base-Backbone interact. energy: -0.672 local terms energy: -254.328437 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -33.518 tors. eta vs tors. theta energy: -68.429 Dist. restrs. and SS energy: 0.505 (S_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: 21 Temperature: 0.950000 Total energy: -742.694684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.694684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.858725 (E_RNA) where: Base-Base interactions energy: -495.866 where: short stacking energy: -228.772 Base-Backbone interact. energy: -1.652 local terms energy: -245.340504 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -67.269 Dist. restrs. and SS energy: 0.164 (S_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: 21 Temperature: 1.000000 Total energy: -713.456041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.456041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.699800 (E_RNA) where: Base-Base interactions energy: -489.048 where: short stacking energy: -195.326 Base-Backbone interact. energy: -1.119 local terms energy: -223.532788 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -60.238 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -642.533627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.533627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.705067 (E_RNA) where: Base-Base interactions energy: -421.673 where: short stacking energy: -172.901 Base-Backbone interact. energy: -1.214 local terms energy: -219.817683 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -53.931 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -638.138594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.138594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.367790 (E_RNA) where: Base-Base interactions energy: -425.373 where: short stacking energy: -196.298 Base-Backbone interact. energy: -1.040 local terms energy: -215.954692 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -60.439 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -601.734961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.734961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.013429 (E_RNA) where: Base-Base interactions energy: -386.562 where: short stacking energy: -167.181 Base-Backbone interact. energy: -1.181 local terms energy: -214.270520 where: bonds (distance) C4'-P energy: -40.365 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -47.155 Dist. restrs. and SS energy: 0.278 (S_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: 21 Temperature: 1.200000 Total energy: -517.740039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.379720 (E_RNA) where: Base-Base interactions energy: -336.725 where: short stacking energy: -143.167 Base-Backbone interact. energy: -5.002 local terms energy: -176.652083 where: bonds (distance) C4'-P energy: -35.842 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.640 (S_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: 21 Temperature: 1.250000 Total energy: -475.447465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.447465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.221999 (E_RNA) where: Base-Base interactions energy: -294.747 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.794 local terms energy: -180.681011 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -39.657 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -534.171101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.171101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.463619 (E_RNA) where: Base-Base interactions energy: -362.299 where: short stacking energy: -155.776 Base-Backbone interact. energy: -1.149 local terms energy: -171.016200 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -40.731 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -428.577676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.577676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.069466 (E_RNA) where: Base-Base interactions energy: -293.114 where: short stacking energy: -125.165 Base-Backbone interact. energy: -0.985 local terms energy: -134.970621 where: bonds (distance) C4'-P energy: -36.194 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.492 (S_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: -756.851207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.851207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.963059 (E_RNA) where: Base-Base interactions energy: -495.816 where: short stacking energy: -220.121 Base-Backbone interact. energy: -0.279 local terms energy: -260.867786 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -48.439 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -755.158034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.158034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.492569 (E_RNA) where: Base-Base interactions energy: -504.625 where: short stacking energy: -224.710 Base-Backbone interact. energy: -0.914 local terms energy: -249.952679 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -69.137 Dist. restrs. and SS energy: 0.335 (S_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: 22 Temperature: 1.000000 Total energy: -728.624513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.624513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.910979 (E_RNA) where: Base-Base interactions energy: -497.012 where: short stacking energy: -221.097 Base-Backbone interact. energy: -0.975 local terms energy: -230.923432 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -68.114 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -653.460018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.460018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.749098 (E_RNA) where: Base-Base interactions energy: -431.429 where: short stacking energy: -179.386 Base-Backbone interact. energy: -0.803 local terms energy: -221.517437 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -40.686 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -58.473 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -650.726922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.726922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.892638 (E_RNA) where: Base-Base interactions energy: -448.980 where: short stacking energy: -192.000 Base-Backbone interact. energy: -0.132 local terms energy: -206.780685 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -619.582671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.582671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.779300 (E_RNA) where: Base-Base interactions energy: -407.085 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.785 local terms energy: -211.909290 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.197 (S_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: 22 Temperature: 1.200000 Total energy: -520.063093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.063093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.131558 (E_RNA) where: Base-Base interactions energy: -341.271 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.745 local terms energy: -178.115590 where: bonds (distance) C4'-P energy: -36.766 bonds (distance) P-C4' energy: -38.287 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.068 (S_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: 22 Temperature: 1.250000 Total energy: -497.280725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.280725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.627303 (E_RNA) where: Base-Base interactions energy: -319.785 where: short stacking energy: -129.247 Base-Backbone interact. energy: -0.851 local terms energy: -176.990874 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -38.150 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -486.840428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.840428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.356777 (E_RNA) where: Base-Base interactions energy: -298.790 where: short stacking energy: -132.798 Base-Backbone interact. energy: 2.406 local terms energy: -190.973396 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -38.569 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -440.595130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.595130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.648445 (E_RNA) where: Base-Base interactions energy: -307.339 where: short stacking energy: -123.680 Base-Backbone interact. energy: -1.640 local terms energy: -132.669405 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 1.053 (S_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: -753.594398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.594398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.712012 (E_RNA) where: Base-Base interactions energy: -515.858 where: short stacking energy: -227.769 Base-Backbone interact. energy: -0.680 local terms energy: -237.173487 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -62.629 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -726.685688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.685688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.872732 (E_RNA) where: Base-Base interactions energy: -490.877 where: short stacking energy: -222.525 Base-Backbone interact. energy: 0.887 local terms energy: -236.882349 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -28.887 tors. eta vs tors. theta energy: -67.116 Dist. restrs. and SS energy: 0.187 (S_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: 23 Temperature: 1.000000 Total energy: -733.528499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.528499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.687087 (E_RNA) where: Base-Base interactions energy: -493.000 where: short stacking energy: -232.332 Base-Backbone interact. energy: 0.266 local terms energy: -243.953599 where: bonds (distance) C4'-P energy: -49.719 bonds (distance) P-C4' energy: -40.362 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -39.548 tors. eta vs tors. theta energy: -68.800 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -691.804937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.804937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.267104 (E_RNA) where: Base-Base interactions energy: -465.800 where: short stacking energy: -207.649 Base-Backbone interact. energy: -0.252 local terms energy: -226.215280 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -44.833 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -59.173 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -651.179532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.179532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.445710 (E_RNA) where: Base-Base interactions energy: -425.839 where: short stacking energy: -184.814 Base-Backbone interact. energy: -0.691 local terms energy: -224.916311 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -631.825938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.825938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.012779 (E_RNA) where: Base-Base interactions energy: -425.500 where: short stacking energy: -184.515 Base-Backbone interact. energy: -1.265 local terms energy: -205.247393 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.187 (S_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: 23 Temperature: 1.200000 Total energy: -500.259737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.259737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.554958 (E_RNA) where: Base-Base interactions energy: -317.182 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.448 local terms energy: -182.925340 where: bonds (distance) C4'-P energy: -31.718 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -495.036524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.036524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.203421 (E_RNA) where: Base-Base interactions energy: -310.555 where: short stacking energy: -127.848 Base-Backbone interact. energy: -0.575 local terms energy: -186.073637 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 2.167 (S_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: -476.905550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.905550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.209700 (E_RNA) where: Base-Base interactions energy: -292.212 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.553 local terms energy: -184.444448 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -474.215881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.215881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.530222 (E_RNA) where: Base-Base interactions energy: -299.301 where: short stacking energy: -136.235 Base-Backbone interact. energy: -1.020 local terms energy: -174.209323 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -28.385 Dist. restrs. and SS energy: 0.314 (S_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: -768.416618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.416618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.633245 (E_RNA) where: Base-Base interactions energy: -514.600 where: short stacking energy: -224.778 Base-Backbone interact. energy: 1.200 local terms energy: -255.232822 where: bonds (distance) C4'-P energy: -46.467 bonds (distance) P-C4' energy: -43.600 flat angles C4'-P-C4' energy: -55.882 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -70.152 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -733.938832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.938832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.195060 (E_RNA) where: Base-Base interactions energy: -489.974 where: short stacking energy: -221.458 Base-Backbone interact. energy: -0.230 local terms energy: -243.990210 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -47.049 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -66.904 Dist. restrs. and SS energy: 0.256 (S_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: 24 Temperature: 1.000000 Total energy: -726.364268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.364268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.749889 (E_RNA) where: Base-Base interactions energy: -484.063 where: short stacking energy: -210.008 Base-Backbone interact. energy: -0.161 local terms energy: -244.526416 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -40.932 flat angles C4'-P-C4' energy: -56.626 flat angles P-C4'-P energy: -40.057 tors. eta vs tors. theta energy: -60.747 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -699.731363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.731363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.575600 (E_RNA) where: Base-Base interactions energy: -466.708 where: short stacking energy: -210.852 Base-Backbone interact. energy: -0.212 local terms energy: -233.655719 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -39.074 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -58.129 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -648.723972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.723972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.023212 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -193.474 Base-Backbone interact. energy: 0.649 local terms energy: -221.191613 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -58.280 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -654.651787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.651787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.856116 (E_RNA) where: Base-Base interactions energy: -444.121 where: short stacking energy: -195.806 Base-Backbone interact. energy: -1.044 local terms energy: -209.691154 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -36.413 flat angles C4'-P-C4' energy: -53.740 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -53.295 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -547.137994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.137994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.252257 (E_RNA) where: Base-Base interactions energy: -353.916 where: short stacking energy: -151.829 Base-Backbone interact. energy: -0.151 local terms energy: -193.185403 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -493.022355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.022355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.274578 (E_RNA) where: Base-Base interactions energy: -325.537 where: short stacking energy: -140.395 Base-Backbone interact. energy: 2.749 local terms energy: -170.486143 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -39.022 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -464.553943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.553943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.377912 (E_RNA) where: Base-Base interactions energy: -292.196 where: short stacking energy: -120.775 Base-Backbone interact. energy: -1.105 local terms energy: -172.076468 where: bonds (distance) C4'-P energy: -48.160 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -40.119 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.824 (S_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: 24 Temperature: 1.350000 Total energy: -443.402892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.402892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.229725 (E_RNA) where: Base-Base interactions energy: -290.587 where: short stacking energy: -125.037 Base-Backbone interact. energy: 8.798 local terms energy: -170.440077 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 8.827 (S_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: -765.099600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.099600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.144663 (E_RNA) where: Base-Base interactions energy: -506.796 where: short stacking energy: -220.500 Base-Backbone interact. energy: -1.418 local terms energy: -256.930635 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -56.504 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -70.440 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -755.341209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.341209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.718010 (E_RNA) where: Base-Base interactions energy: -509.791 where: short stacking energy: -239.317 Base-Backbone interact. energy: -0.859 local terms energy: -245.068598 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -42.809 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: 0.377 (S_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: 25 Temperature: 1.000000 Total energy: -716.621945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.621945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.989417 (E_RNA) where: Base-Base interactions energy: -484.904 where: short stacking energy: -204.098 Base-Backbone interact. energy: -1.602 local terms energy: -230.483153 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -672.013863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.013863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.642440 (E_RNA) where: Base-Base interactions energy: -447.388 where: short stacking energy: -202.576 Base-Backbone interact. energy: -0.851 local terms energy: -225.403402 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -47.949 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -63.652 Dist. restrs. and SS energy: 1.629 (S_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: 25 Temperature: 1.100000 Total energy: -669.867686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.867686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.344187 (E_RNA) where: Base-Base interactions energy: -440.377 where: short stacking energy: -197.808 Base-Backbone interact. energy: -0.191 local terms energy: -229.775777 where: bonds (distance) C4'-P energy: -40.910 bonds (distance) P-C4' energy: -50.876 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -641.804730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.804730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.632813 (E_RNA) where: Base-Base interactions energy: -435.964 where: short stacking energy: -195.499 Base-Backbone interact. energy: -2.713 local terms energy: -203.956141 where: bonds (distance) C4'-P energy: -36.686 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -554.934155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.669407 (E_RNA) where: Base-Base interactions energy: -351.636 where: short stacking energy: -162.300 Base-Backbone interact. energy: 2.064 local terms energy: -206.097483 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -54.440 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -498.595370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.595370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.536893 (E_RNA) where: Base-Base interactions energy: -309.700 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.629 local terms energy: -189.207948 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -25.804 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. 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: -463.478956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.478956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.788483 (E_RNA) where: Base-Base interactions energy: -295.163 where: short stacking energy: -145.008 Base-Backbone interact. energy: -1.173 local terms energy: -167.451867 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -40.655 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -25.901 Dist. restrs. and SS energy: 0.310 (S_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: 25 Temperature: 1.350000 Total energy: -455.766789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.766789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.389840 (E_RNA) where: Base-Base interactions energy: -305.565 where: short stacking energy: -133.775 Base-Backbone interact. energy: -0.621 local terms energy: -150.203089 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.623 (S_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: -753.618426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.618426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.166825 (E_RNA) where: Base-Base interactions energy: -500.049 where: short stacking energy: -231.378 Base-Backbone interact. energy: -0.456 local terms energy: -253.661117 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -55.008 flat angles P-C4'-P energy: -41.204 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -750.393899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.393899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.543949 (E_RNA) where: Base-Base interactions energy: -486.541 where: short stacking energy: -229.974 Base-Backbone interact. energy: -0.021 local terms energy: -263.981985 where: bonds (distance) C4'-P energy: -49.180 bonds (distance) P-C4' energy: -46.912 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -74.118 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -716.112020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.112020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.741631 (E_RNA) where: Base-Base interactions energy: -463.310 where: short stacking energy: -219.799 Base-Backbone interact. energy: -1.435 local terms energy: -251.996195 where: bonds (distance) C4'-P energy: -54.062 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -67.921 Dist. restrs. and SS energy: 0.630 (S_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: -703.035833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.035833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.316551 (E_RNA) where: Base-Base interactions energy: -483.517 where: short stacking energy: -213.154 Base-Backbone interact. energy: -0.894 local terms energy: -218.905753 where: bonds (distance) C4'-P energy: -38.602 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -61.889 Dist. restrs. and SS energy: 0.281 (S_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: 26 Temperature: 1.100000 Total energy: -675.161499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.161499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.533332 (E_RNA) where: Base-Base interactions energy: -451.817 where: short stacking energy: -192.154 Base-Backbone interact. energy: -0.714 local terms energy: -223.002391 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -53.728 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -660.088636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.088636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.307571 (E_RNA) where: Base-Base interactions energy: -428.681 where: short stacking energy: -172.743 Base-Backbone interact. energy: -0.505 local terms energy: -231.121530 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -48.311 flat angles C4'-P-C4' energy: -47.728 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -58.834 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -504.904458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.904458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.139815 (E_RNA) where: Base-Base interactions energy: -318.552 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.664 local terms energy: -185.924308 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -539.735258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.735258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.796945 (E_RNA) where: Base-Base interactions energy: -353.017 where: short stacking energy: -159.519 Base-Backbone interact. energy: 0.029 local terms energy: -186.809451 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -48.995 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. 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: -485.883478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.883478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.284544 (E_RNA) where: Base-Base interactions energy: -299.883 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.584 local terms energy: -185.818371 where: bonds (distance) C4'-P energy: -47.390 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.401 (S_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: 26 Temperature: 1.350000 Total energy: -450.898468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.898468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.346332 (E_RNA) where: Base-Base interactions energy: -303.650 where: short stacking energy: -116.513 Base-Backbone interact. energy: 0.880 local terms energy: -149.576713 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 1.448 (S_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: -758.161593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.161593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.284682 (E_RNA) where: Base-Base interactions energy: -512.304 where: short stacking energy: -232.661 Base-Backbone interact. energy: 0.138 local terms energy: -246.118284 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -48.302 flat angles C4'-P-C4' energy: -50.248 flat angles P-C4'-P energy: -40.584 tors. eta vs tors. theta energy: -68.456 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -754.214308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.214308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.328817 (E_RNA) where: Base-Base interactions energy: -500.801 where: short stacking energy: -228.055 Base-Backbone interact. energy: 0.041 local terms energy: -253.568717 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -38.478 tors. eta vs tors. theta energy: -78.141 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -718.036207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.036207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.119647 (E_RNA) where: Base-Base interactions energy: -473.449 where: short stacking energy: -203.843 Base-Backbone interact. energy: -0.412 local terms energy: -244.258465 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -38.873 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -38.735 tors. eta vs tors. theta energy: -68.382 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -729.499030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.499030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.952731 (E_RNA) where: Base-Base interactions energy: -495.914 where: short stacking energy: -230.661 Base-Backbone interact. energy: 0.067 local terms energy: -234.106237 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -40.704 tors. eta vs tors. theta energy: -66.782 Dist. restrs. and SS energy: 0.454 (S_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: 27 Temperature: 1.100000 Total energy: -674.727450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.727450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.054763 (E_RNA) where: Base-Base interactions energy: -459.266 where: short stacking energy: -201.857 Base-Backbone interact. energy: -0.837 local terms energy: -214.951585 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -62.907 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -632.117748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.117748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.973555 (E_RNA) where: Base-Base interactions energy: -415.662 where: short stacking energy: -181.269 Base-Backbone interact. energy: -0.461 local terms energy: -216.850746 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -41.868 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -519.069549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.069549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.160984 (E_RNA) where: Base-Base interactions energy: -336.557 where: short stacking energy: -144.014 Base-Backbone interact. energy: -0.884 local terms energy: -181.720122 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -39.010 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -510.422017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.622677 (E_RNA) where: Base-Base interactions energy: -334.609 where: short stacking energy: -143.607 Base-Backbone interact. energy: -0.482 local terms energy: -175.531510 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -41.691 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -489.704564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.704564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.177775 (E_RNA) where: Base-Base interactions energy: -318.744 where: short stacking energy: -136.871 Base-Backbone interact. energy: -0.766 local terms energy: -170.667983 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -34.523 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.473 (S_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: 27 Temperature: 1.350000 Total energy: -536.503310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.503310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.933400 (E_RNA) where: Base-Base interactions energy: -348.483 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.254 local terms energy: -189.196676 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -43.994 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: 1.430 (S_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: 28 Temperature: 0.900000 Total energy: -756.899749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.899749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.009785 (E_RNA) where: Base-Base interactions energy: -518.334 where: short stacking energy: -219.593 Base-Backbone interact. energy: -1.261 local terms energy: -237.415437 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -48.561 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -65.105 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -733.219520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.219520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.788529 (E_RNA) where: Base-Base interactions energy: -470.914 where: short stacking energy: -218.390 Base-Backbone interact. energy: -0.018 local terms energy: -262.856900 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -39.185 tors. eta vs tors. theta energy: -74.305 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -738.357764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.357764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.610943 (E_RNA) where: Base-Base interactions energy: -499.759 where: short stacking energy: -226.327 Base-Backbone interact. energy: 0.467 local terms energy: -239.318913 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -52.694 flat angles C4'-P-C4' energy: -47.364 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -67.527 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -711.497116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.497116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.988964 (E_RNA) where: Base-Base interactions energy: -477.265 where: short stacking energy: -221.518 Base-Backbone interact. energy: -0.241 local terms energy: -234.483491 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -49.012 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -68.084 Dist. restrs. and SS energy: 0.492 (S_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: 28 Temperature: 1.100000 Total energy: -653.313466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.313466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.859281 (E_RNA) where: Base-Base interactions energy: -417.931 where: short stacking energy: -187.497 Base-Backbone interact. energy: -1.127 local terms energy: -234.801997 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -57.490 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -644.981883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.981883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.193634 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -184.328 Base-Backbone interact. energy: -0.566 local terms energy: -209.680992 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -43.337 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -57.954 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -530.299557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.299557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.427025 (E_RNA) where: Base-Base interactions energy: -353.353 where: short stacking energy: -154.880 Base-Backbone interact. energy: 0.470 local terms energy: -177.544530 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -482.274544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.274544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.779368 (E_RNA) where: Base-Base interactions energy: -314.094 where: short stacking energy: -128.457 Base-Backbone interact. energy: -1.278 local terms energy: -167.407216 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -38.060 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.505 (S_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: 28 Temperature: 1.300000 Total energy: -522.142725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.142725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.321273 (E_RNA) where: Base-Base interactions energy: -341.305 where: short stacking energy: -134.436 Base-Backbone interact. energy: 0.126 local terms energy: -181.142325 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -457.611972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.611972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.457016 (E_RNA) where: Base-Base interactions energy: -289.472 where: short stacking energy: -130.715 Base-Backbone interact. energy: -1.079 local terms energy: -167.905386 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -40.698 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.845 (S_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: 29 Temperature: 0.900000 Total energy: -772.875849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.875849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.013222 (E_RNA) where: Base-Base interactions energy: -525.283 where: short stacking energy: -219.244 Base-Backbone interact. energy: 1.350 local terms energy: -249.080428 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -37.357 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 0.137 (S_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: 29 Temperature: 0.950000 Total energy: -736.042992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.042992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.195686 (E_RNA) where: Base-Base interactions energy: -501.896 where: short stacking energy: -222.216 Base-Backbone interact. energy: -0.343 local terms energy: -233.957249 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -49.179 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -757.453575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.453575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.675787 (E_RNA) where: Base-Base interactions energy: -498.133 where: short stacking energy: -232.896 Base-Backbone interact. energy: -0.056 local terms energy: -259.486392 where: bonds (distance) C4'-P energy: -49.092 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -52.041 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -72.345 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -713.729538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.729538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.955390 (E_RNA) where: Base-Base interactions energy: -471.321 where: short stacking energy: -215.427 Base-Backbone interact. energy: -0.035 local terms energy: -242.598863 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -39.277 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: 0.226 (S_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: 29 Temperature: 1.100000 Total energy: -659.117472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.117472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.602621 (E_RNA) where: Base-Base interactions energy: -436.695 where: short stacking energy: -187.080 Base-Backbone interact. energy: -0.561 local terms energy: -222.346162 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -50.261 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -62.831 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -610.063151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.063151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.416291 (E_RNA) where: Base-Base interactions energy: -389.698 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.328 local terms energy: -220.390975 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -47.453 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -53.208 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -524.351103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.351103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.716202 (E_RNA) where: Base-Base interactions energy: -344.990 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.988 local terms energy: -178.738278 where: bonds (distance) C4'-P energy: -36.605 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -491.443189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.443189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.160876 (E_RNA) where: Base-Base interactions energy: -322.878 where: short stacking energy: -125.038 Base-Backbone interact. energy: -1.122 local terms energy: -168.160700 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -22.201 Dist. restrs. and SS energy: 0.718 (S_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: 29 Temperature: 1.300000 Total energy: -513.444526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.444526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.060492 (E_RNA) where: Base-Base interactions energy: -339.037 where: short stacking energy: -139.439 Base-Backbone interact. energy: -1.098 local terms energy: -173.925823 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -36.881 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -441.656491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.656491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.168209 (E_RNA) where: Base-Base interactions energy: -275.149 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.512 local terms energy: -166.506920 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.512 (S_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: 30 Temperature: 0.900000 Total energy: -773.055098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.055098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.541263 (E_RNA) where: Base-Base interactions energy: -514.326 where: short stacking energy: -227.852 Base-Backbone interact. energy: 1.355 local terms energy: -260.570204 where: bonds (distance) C4'-P energy: -43.662 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -71.408 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -758.542365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.542365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.837625 (E_RNA) where: Base-Base interactions energy: -502.303 where: short stacking energy: -223.401 Base-Backbone interact. energy: 0.625 local terms energy: -257.160137 where: bonds (distance) C4'-P energy: -49.893 bonds (distance) P-C4' energy: -44.215 flat angles C4'-P-C4' energy: -53.149 flat angles P-C4'-P energy: -38.564 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -736.818811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.818811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.276670 (E_RNA) where: Base-Base interactions energy: -489.268 where: short stacking energy: -230.064 Base-Backbone interact. energy: -0.101 local terms energy: -247.907179 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -75.131 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -708.619654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.619654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.254468 (E_RNA) where: Base-Base interactions energy: -471.305 where: short stacking energy: -216.613 Base-Backbone interact. energy: -0.249 local terms energy: -238.700992 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -47.879 flat angles P-C4'-P energy: -37.694 tors. eta vs tors. theta energy: -71.542 Dist. restrs. and SS energy: 1.635 (S_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: 30 Temperature: 1.100000 Total energy: -681.359721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.359721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.501319 (E_RNA) where: Base-Base interactions energy: -458.047 where: short stacking energy: -193.652 Base-Backbone interact. energy: -0.323 local terms energy: -223.130909 where: bonds (distance) C4'-P energy: -37.453 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -61.261 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -646.928828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.928828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.185569 (E_RNA) where: Base-Base interactions energy: -430.609 where: short stacking energy: -188.949 Base-Backbone interact. energy: -0.651 local terms energy: -215.925826 where: bonds (distance) C4'-P energy: -36.329 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -44.904 flat angles P-C4'-P energy: -34.647 tors. eta vs tors. theta energy: -55.826 Dist. restrs. and SS energy: 0.257 (S_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: 30 Temperature: 1.200000 Total energy: -484.812204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.812204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.972031 (E_RNA) where: Base-Base interactions energy: -299.061 where: short stacking energy: -122.445 Base-Backbone interact. energy: -0.359 local terms energy: -185.552298 where: bonds (distance) C4'-P energy: -38.331 bonds (distance) P-C4' energy: -50.725 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -515.925548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.925548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.014066 (E_RNA) where: Base-Base interactions energy: -345.155 where: short stacking energy: -141.816 Base-Backbone interact. energy: 2.847 local terms energy: -173.705800 where: bonds (distance) C4'-P energy: -38.214 bonds (distance) P-C4' energy: -36.274 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.089 (S_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: 30 Temperature: 1.300000 Total energy: -493.090065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.090065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.788411 (E_RNA) where: Base-Base interactions energy: -325.440 where: short stacking energy: -131.303 Base-Backbone interact. energy: 3.335 local terms energy: -171.682942 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -45.791 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -446.217759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.217759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.174426 (E_RNA) where: Base-Base interactions energy: -278.199 where: short stacking energy: -111.074 Base-Backbone interact. energy: -1.028 local terms energy: -167.947557 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.957 (S_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: 31 Temperature: 0.900000 Total energy: -762.236965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.236965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.291928 (E_RNA) where: Base-Base interactions energy: -513.995 where: short stacking energy: -226.508 Base-Backbone interact. energy: -0.062 local terms energy: -248.234761 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -71.798 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -746.409421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.409421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.545927 (E_RNA) where: Base-Base interactions energy: -490.203 where: short stacking energy: -229.360 Base-Backbone interact. energy: -0.238 local terms energy: -256.104199 where: bonds (distance) C4'-P energy: -50.332 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -75.578 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -740.657611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.657611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.833444 (E_RNA) where: Base-Base interactions energy: -497.435 where: short stacking energy: -218.141 Base-Backbone interact. energy: -1.369 local terms energy: -242.030225 where: bonds (distance) C4'-P energy: -48.005 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -66.030 Dist. restrs. and SS energy: 0.176 (S_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: -707.664341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.664341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.048186 (E_RNA) where: Base-Base interactions energy: -472.631 where: short stacking energy: -214.091 Base-Backbone interact. energy: -0.125 local terms energy: -235.292347 where: bonds (distance) C4'-P energy: -36.168 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -68.278 Dist. restrs. and SS energy: 0.384 (S_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: 31 Temperature: 1.100000 Total energy: -686.668422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.668422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.220281 (E_RNA) where: Base-Base interactions energy: -471.831 where: short stacking energy: -189.903 Base-Backbone interact. energy: 0.763 local terms energy: -216.152809 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -43.170 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -613.888995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.888995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.768986 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -185.848 Base-Backbone interact. energy: 4.216 local terms energy: -218.556440 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -32.953 tors. eta vs tors. theta energy: -53.176 Dist. restrs. and SS energy: 0.880 (S_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: 31 Temperature: 1.200000 Total energy: -497.777739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.777739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.424988 (E_RNA) where: Base-Base interactions energy: -313.252 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.165 local terms energy: -185.007587 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -40.240 flat angles P-C4'-P energy: -34.937 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 0.647 (S_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: 31 Temperature: 1.250000 Total energy: -507.191505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.191505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.939967 (E_RNA) where: Base-Base interactions energy: -327.380 where: short stacking energy: -137.169 Base-Backbone interact. energy: -1.958 local terms energy: -178.601936 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -40.722 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. 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: -503.806583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.806583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.667840 (E_RNA) where: Base-Base interactions energy: -339.891 where: short stacking energy: -145.529 Base-Backbone interact. energy: -0.633 local terms energy: -164.144380 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -456.816977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.816977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.377835 (E_RNA) where: Base-Base interactions energy: -288.021 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.266 local terms energy: -169.090796 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -36.352 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -756.586049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.586049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.668749 (E_RNA) where: Base-Base interactions energy: -499.367 where: short stacking energy: -235.902 Base-Backbone interact. energy: -0.493 local terms energy: -256.808100 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -54.010 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -74.691 Dist. restrs. and SS energy: 0.083 (S_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: -750.885187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.885187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.174479 (E_RNA) where: Base-Base interactions energy: -500.877 where: short stacking energy: -221.790 Base-Backbone interact. energy: -0.798 local terms energy: -249.498907 where: bonds (distance) C4'-P energy: -52.372 bonds (distance) P-C4' energy: -41.465 flat angles C4'-P-C4' energy: -50.355 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -73.549 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -726.081208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.081208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.426673 (E_RNA) where: Base-Base interactions energy: -487.528 where: short stacking energy: -210.822 Base-Backbone interact. energy: -1.722 local terms energy: -237.176945 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -46.881 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -67.650 Dist. restrs. and SS energy: 0.345 (S_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: -688.284336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.284336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.774949 (E_RNA) where: Base-Base interactions energy: -459.919 where: short stacking energy: -207.253 Base-Backbone interact. energy: 0.274 local terms energy: -229.130526 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -37.045 tors. eta vs tors. theta energy: -62.867 Dist. restrs. and SS energy: 0.491 (S_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: 32 Temperature: 1.100000 Total energy: -660.084583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.084583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.384586 (E_RNA) where: Base-Base interactions energy: -428.569 where: short stacking energy: -203.897 Base-Backbone interact. energy: 1.325 local terms energy: -233.140186 where: bonds (distance) C4'-P energy: -47.196 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -30.218 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -619.746767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.746767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.044761 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -180.582 Base-Backbone interact. energy: -0.770 local terms energy: -224.943789 where: bonds (distance) C4'-P energy: -47.436 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.298 (S_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: -550.352821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.352821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495607 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.403 local terms energy: -183.755402 where: bonds (distance) C4'-P energy: -47.978 bonds (distance) P-C4' energy: -37.386 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -480.900931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.900931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.559699 (E_RNA) where: Base-Base interactions energy: -289.293 where: short stacking energy: -113.905 Base-Backbone interact. energy: -0.305 local terms energy: -191.962401 where: bonds (distance) C4'-P energy: -41.834 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -480.572525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.572525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.838468 (E_RNA) where: Base-Base interactions energy: -308.626 where: short stacking energy: -132.737 Base-Backbone interact. energy: 0.749 local terms energy: -172.961495 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -35.490 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -485.170594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.170594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.411333 (E_RNA) where: Base-Base interactions energy: -318.553 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.423 local terms energy: -166.434880 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -26.877 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -757.810969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.810969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.880740 (E_RNA) where: Base-Base interactions energy: -502.409 where: short stacking energy: -237.680 Base-Backbone interact. energy: 0.048 local terms energy: -255.519945 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -69.468 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -760.710537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.710537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.736322 (E_RNA) where: Base-Base interactions energy: -507.855 where: short stacking energy: -215.152 Base-Backbone interact. energy: 0.087 local terms energy: -252.968984 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -720.085030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.085030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.292039 (E_RNA) where: Base-Base interactions energy: -480.605 where: short stacking energy: -200.624 Base-Backbone interact. energy: -0.240 local terms energy: -239.446949 where: bonds (distance) C4'-P energy: -36.279 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 0.207 (S_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: -688.329899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.329899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.470960 (E_RNA) where: Base-Base interactions energy: -466.246 where: short stacking energy: -211.416 Base-Backbone interact. energy: 0.009 local terms energy: -222.233706 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -69.424 Dist. restrs. and SS energy: 0.141 (S_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: 33 Temperature: 1.100000 Total energy: -690.552994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.552994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.757095 (E_RNA) where: Base-Base interactions energy: -488.801 where: short stacking energy: -189.893 Base-Backbone interact. energy: 0.586 local terms energy: -202.542303 where: bonds (distance) C4'-P energy: -38.288 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -30.457 tors. eta vs tors. theta energy: -55.283 Dist. restrs. and SS energy: 0.204 (S_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: -562.058434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.058434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.549777 (E_RNA) where: Base-Base interactions energy: -364.509 where: short stacking energy: -161.478 Base-Backbone interact. energy: 2.240 local terms energy: -200.281440 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -31.207 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.491 (S_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: 33 Temperature: 1.200000 Total energy: -589.336934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197692 (E_RNA) where: Base-Base interactions energy: -383.525 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.002 local terms energy: -206.669998 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -493.037607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.037607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.326636 (E_RNA) where: Base-Base interactions energy: -319.199 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.359 local terms energy: -173.769594 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -451.132867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.132867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.503277 (E_RNA) where: Base-Base interactions energy: -286.418 where: short stacking energy: -125.749 Base-Backbone interact. energy: 1.224 local terms energy: -166.308844 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -38.344 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -486.206504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.206504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.430468 (E_RNA) where: Base-Base interactions energy: -312.820 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.343 local terms energy: -177.267722 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -33.544 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -787.461682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.461682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.844452 (E_RNA) where: Base-Base interactions energy: -529.630 where: short stacking energy: -238.681 Base-Backbone interact. energy: -0.430 local terms energy: -257.784320 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -71.853 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -741.620515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.620515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.726583 (E_RNA) where: Base-Base interactions energy: -497.255 where: short stacking energy: -222.859 Base-Backbone interact. energy: -1.055 local terms energy: -243.416961 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -69.627 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -727.247175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.247175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.332326 (E_RNA) where: Base-Base interactions energy: -488.777 where: short stacking energy: -206.752 Base-Backbone interact. energy: -0.166 local terms energy: -238.389158 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -39.520 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: 0.085 (S_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: -719.696578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.696578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.030652 (E_RNA) where: Base-Base interactions energy: -465.007 where: short stacking energy: -194.116 Base-Backbone interact. energy: -0.876 local terms energy: -254.147097 where: bonds (distance) C4'-P energy: -51.079 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -40.380 tors. eta vs tors. theta energy: -66.122 Dist. restrs. and SS energy: 0.334 (S_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: 34 Temperature: 1.100000 Total energy: -659.433244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.433244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.231293 (E_RNA) where: Base-Base interactions energy: -437.651 where: short stacking energy: -197.649 Base-Backbone interact. energy: -0.170 local terms energy: -222.410175 where: bonds (distance) C4'-P energy: -39.336 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -66.232 Dist. restrs. and SS energy: 0.798 (S_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: 34 Temperature: 1.150000 Total energy: -563.228975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.548959 (E_RNA) where: Base-Base interactions energy: -354.613 where: short stacking energy: -155.804 Base-Backbone interact. energy: 2.594 local terms energy: -211.530273 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -35.240 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.320 (S_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: 34 Temperature: 1.200000 Total energy: -583.871806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.871806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.093118 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -157.115 Base-Backbone interact. energy: -2.169 local terms energy: -191.221040 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -513.841885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.841885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.091185 (E_RNA) where: Base-Base interactions energy: -342.081 where: short stacking energy: -154.933 Base-Backbone interact. energy: 1.444 local terms energy: -173.453941 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -486.774981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.774981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.061357 (E_RNA) where: Base-Base interactions energy: -329.941 where: short stacking energy: -134.309 Base-Backbone interact. energy: -0.064 local terms energy: -157.056113 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -31.829 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -424.975751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.975751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.692740 (E_RNA) where: Base-Base interactions energy: -270.414 where: short stacking energy: -122.818 Base-Backbone interact. energy: 1.017 local terms energy: -156.295375 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -28.420 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -776.035322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.035322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.211232 (E_RNA) where: Base-Base interactions energy: -518.303 where: short stacking energy: -234.183 Base-Backbone interact. energy: -0.229 local terms energy: -257.679182 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -67.858 Dist. restrs. and SS energy: 0.176 (S_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: -729.456902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.456902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.767473 (E_RNA) where: Base-Base interactions energy: -481.783 where: short stacking energy: -206.857 Base-Backbone interact. energy: 0.291 local terms energy: -248.275567 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -54.406 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -715.884507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.884507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.188718 (E_RNA) where: Base-Base interactions energy: -474.429 where: short stacking energy: -207.442 Base-Backbone interact. energy: -0.379 local terms energy: -241.380349 where: bonds (distance) C4'-P energy: -42.217 bonds (distance) P-C4' energy: -38.557 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -70.956 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -699.386791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.386791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.071603 (E_RNA) where: Base-Base interactions energy: -472.882 where: short stacking energy: -209.054 Base-Backbone interact. energy: -1.553 local terms energy: -225.636490 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -48.957 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -62.666 Dist. restrs. and SS energy: 0.685 (S_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: 35 Temperature: 1.100000 Total energy: -679.979948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.979948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.142491 (E_RNA) where: Base-Base interactions energy: -463.558 where: short stacking energy: -197.174 Base-Backbone interact. energy: -0.383 local terms energy: -216.201149 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -46.968 flat angles C4'-P-C4' energy: -42.040 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -58.092 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -637.428399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.428399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.606680 (E_RNA) where: Base-Base interactions energy: -420.708 where: short stacking energy: -181.930 Base-Backbone interact. energy: 0.166 local terms energy: -217.064515 where: bonds (distance) C4'-P energy: -37.292 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -56.066 Dist. restrs. and SS energy: 0.178 (S_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: 35 Temperature: 1.200000 Total energy: -534.251146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.251146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.284880 (E_RNA) where: Base-Base interactions energy: -330.397 where: short stacking energy: -139.796 Base-Backbone interact. energy: -0.627 local terms energy: -203.260694 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -483.925490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.925490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.408690 (E_RNA) where: Base-Base interactions energy: -304.676 where: short stacking energy: -132.516 Base-Backbone interact. energy: -0.477 local terms energy: -179.255904 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -502.532126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.532126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.942429 (E_RNA) where: Base-Base interactions energy: -332.650 where: short stacking energy: -148.617 Base-Backbone interact. energy: 0.116 local terms energy: -170.408705 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -36.958 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -455.019631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.019631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.396267 (E_RNA) where: Base-Base interactions energy: -284.053 where: short stacking energy: -124.465 Base-Backbone interact. energy: -0.142 local terms energy: -171.201226 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -784.791230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.791230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.825521 (E_RNA) where: Base-Base interactions energy: -527.992 where: short stacking energy: -231.052 Base-Backbone interact. energy: -0.264 local terms energy: -256.569316 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -51.589 flat angles C4'-P-C4' energy: -50.488 flat angles P-C4'-P energy: -39.552 tors. eta vs tors. theta energy: -74.616 Dist. restrs. and SS energy: 0.034 (S_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: -750.153923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.153923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.490090 (E_RNA) where: Base-Base interactions energy: -504.263 where: short stacking energy: -222.105 Base-Backbone interact. energy: 0.374 local terms energy: -246.601210 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -50.731 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -727.864103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.864103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.936481 (E_RNA) where: Base-Base interactions energy: -492.253 where: short stacking energy: -219.957 Base-Backbone interact. energy: 0.511 local terms energy: -236.194026 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -46.851 flat angles P-C4'-P energy: -31.396 tors. eta vs tors. theta energy: -67.346 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -708.110544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.110544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.676423 (E_RNA) where: Base-Base interactions energy: -465.565 where: short stacking energy: -206.717 Base-Backbone interact. energy: -0.502 local terms energy: -242.609375 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -48.644 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -74.015 Dist. restrs. and SS energy: 0.566 (S_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: 36 Temperature: 1.100000 Total energy: -676.100550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.100550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.306124 (E_RNA) where: Base-Base interactions energy: -448.653 where: short stacking energy: -180.976 Base-Backbone interact. energy: -0.144 local terms energy: -227.509406 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -41.794 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -58.434 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -632.751598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.751598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.903148 (E_RNA) where: Base-Base interactions energy: -419.937 where: short stacking energy: -170.418 Base-Backbone interact. energy: 1.642 local terms energy: -214.608331 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -42.154 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.152 (S_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: 36 Temperature: 1.200000 Total energy: -487.926658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.926658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.227321 (E_RNA) where: Base-Base interactions energy: -310.928 where: short stacking energy: -127.580 Base-Backbone interact. energy: -0.284 local terms energy: -177.015771 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.301 (S_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: 36 Temperature: 1.250000 Total energy: -479.699058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.699058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.960063 (E_RNA) where: Base-Base interactions energy: -311.585 where: short stacking energy: -144.793 Base-Backbone interact. energy: -1.075 local terms energy: -167.299551 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -476.074557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.074557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.397567 (E_RNA) where: Base-Base interactions energy: -295.934 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.686 local terms energy: -179.778246 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -450.144856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.144856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.028188 (E_RNA) where: Base-Base interactions energy: -285.794 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.774 local terms energy: -164.459248 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -767.060397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.060397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.166062 (E_RNA) where: Base-Base interactions energy: -522.307 where: short stacking energy: -233.470 Base-Backbone interact. energy: 0.071 local terms energy: -244.930672 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -50.317 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -72.001 Dist. restrs. and SS energy: 0.106 (S_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: -746.923158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.923158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.279745 (E_RNA) where: Base-Base interactions energy: -491.784 where: short stacking energy: -212.184 Base-Backbone interact. energy: 1.414 local terms energy: -256.910065 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -48.787 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -68.536 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -713.615845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.615845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.777983 (E_RNA) where: Base-Base interactions energy: -485.818 where: short stacking energy: -216.829 Base-Backbone interact. energy: 0.248 local terms energy: -228.208146 where: bonds (distance) C4'-P energy: -37.823 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: 0.162 (S_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: -690.360848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.360848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.462748 (E_RNA) where: Base-Base interactions energy: -466.810 where: short stacking energy: -193.792 Base-Backbone interact. energy: -0.527 local terms energy: -223.125539 where: bonds (distance) C4'-P energy: -47.364 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -50.548 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -54.349 Dist. restrs. and SS energy: 0.102 (S_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: -693.534175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.534175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.598560 (E_RNA) where: Base-Base interactions energy: -461.051 where: short stacking energy: -198.127 Base-Backbone interact. energy: -1.512 local terms energy: -231.035577 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -37.910 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -646.706329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.706329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.835365 (E_RNA) where: Base-Base interactions energy: -447.745 where: short stacking energy: -188.379 Base-Backbone interact. energy: 1.482 local terms energy: -200.572535 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -39.131 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.129 (S_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: 37 Temperature: 1.200000 Total energy: -478.520251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.520251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.388891 (E_RNA) where: Base-Base interactions energy: -300.367 where: short stacking energy: -127.675 Base-Backbone interact. energy: -1.004 local terms energy: -178.018100 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -30.638 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -482.076967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.076967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.122118 (E_RNA) where: Base-Base interactions energy: -304.796 where: short stacking energy: -127.018 Base-Backbone interact. energy: -1.918 local terms energy: -175.408201 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -37.351 flat angles C4'-P-C4' energy: -40.075 flat angles P-C4'-P energy: -30.971 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.045 (S_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: 37 Temperature: 1.300000 Total energy: -465.016311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.016311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.377238 (E_RNA) where: Base-Base interactions energy: -298.505 where: short stacking energy: -131.957 Base-Backbone interact. energy: 1.594 local terms energy: -168.466778 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -35.779 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -460.761613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.761613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.691862 (E_RNA) where: Base-Base interactions energy: -306.487 where: short stacking energy: -118.470 Base-Backbone interact. energy: 0.155 local terms energy: -155.360329 where: bonds (distance) C4'-P energy: -36.401 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -768.957027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.957027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.044052 (E_RNA) where: Base-Base interactions energy: -520.825 where: short stacking energy: -226.200 Base-Backbone interact. energy: -0.195 local terms energy: -248.023584 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -50.833 flat angles C4'-P-C4' energy: -51.915 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: 0.087 (S_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: 38 Temperature: 0.950000 Total energy: -760.436930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.436930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.607931 (E_RNA) where: Base-Base interactions energy: -518.715 where: short stacking energy: -224.240 Base-Backbone interact. energy: -0.346 local terms energy: -241.546222 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -44.713 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -724.839228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.839228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.214863 (E_RNA) where: Base-Base interactions energy: -477.025 where: short stacking energy: -221.858 Base-Backbone interact. energy: -0.208 local terms energy: -247.982065 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -70.409 Dist. restrs. and SS energy: 0.376 (S_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: -700.310901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.310901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.527229 (E_RNA) where: Base-Base interactions energy: -471.752 where: short stacking energy: -205.895 Base-Backbone interact. energy: -0.378 local terms energy: -228.396704 where: bonds (distance) C4'-P energy: -43.254 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -35.314 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -703.369211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.369211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.886453 (E_RNA) where: Base-Base interactions energy: -477.250 where: short stacking energy: -210.870 Base-Backbone interact. energy: 1.126 local terms energy: -227.761928 where: bonds (distance) C4'-P energy: -38.302 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -65.119 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -607.048785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.048785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.656899 (E_RNA) where: Base-Base interactions energy: -395.355 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.324 local terms energy: -211.977167 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -51.711 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -569.876558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.876558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189090 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -158.717 Base-Backbone interact. energy: 0.762 local terms energy: -205.334355 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. 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: -498.505539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.505539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.908148 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -140.598 Base-Backbone interact. energy: -0.038 local terms energy: -185.052915 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -38.440 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. 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: -522.814272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.027933 (E_RNA) where: Base-Base interactions energy: -332.955 where: short stacking energy: -159.433 Base-Backbone interact. energy: 0.569 local terms energy: -190.641988 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.214 (S_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: 38 Temperature: 1.350000 Total energy: -469.302028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.302028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.593549 (E_RNA) where: Base-Base interactions energy: -328.102 where: short stacking energy: -128.997 Base-Backbone interact. energy: -0.879 local terms energy: -140.612982 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -777.719121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.719121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.879583 (E_RNA) where: Base-Base interactions energy: -519.439 where: short stacking energy: -230.709 Base-Backbone interact. energy: -0.105 local terms energy: -258.335334 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -55.841 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: -78.396 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -761.309376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.309376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.352987 (E_RNA) where: Base-Base interactions energy: -512.847 where: short stacking energy: -232.903 Base-Backbone interact. energy: -0.828 local terms energy: -247.677361 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -78.305 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -739.119345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.119345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.335183 (E_RNA) where: Base-Base interactions energy: -484.211 where: short stacking energy: -227.428 Base-Backbone interact. energy: 0.534 local terms energy: -255.658654 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -55.563 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: 0.216 (S_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: 39 Temperature: 1.050000 Total energy: -733.875116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.875116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.756157 (E_RNA) where: Base-Base interactions energy: -487.546 where: short stacking energy: -217.594 Base-Backbone interact. energy: -0.213 local terms energy: -246.996864 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -77.603 Dist. restrs. and SS energy: 0.881 (S_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: -636.223275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.223275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.420707 (E_RNA) where: Base-Base interactions energy: -422.465 where: short stacking energy: -182.091 Base-Backbone interact. energy: -0.442 local terms energy: -213.514361 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -49.104 flat angles C4'-P-C4' energy: -46.476 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -52.711 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -601.065628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.065628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.591646 (E_RNA) where: Base-Base interactions energy: -386.372 where: short stacking energy: -169.386 Base-Backbone interact. energy: -0.729 local terms energy: -214.490664 where: bonds (distance) C4'-P energy: -48.052 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -572.401161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.401161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.425658 (E_RNA) where: Base-Base interactions energy: -383.899 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.601 local terms energy: -187.925299 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -43.907 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -521.677283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.677283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.229392 (E_RNA) where: Base-Base interactions energy: -353.042 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.312 local terms energy: -168.875469 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -484.284346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.284346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.163961 (E_RNA) where: Base-Base interactions energy: -305.507 where: short stacking energy: -132.655 Base-Backbone interact. energy: 4.952 local terms energy: -185.609030 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 1.880 (S_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: 39 Temperature: 1.350000 Total energy: -476.839165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.839165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.753787 (E_RNA) where: Base-Base interactions energy: -304.006 where: short stacking energy: -123.090 Base-Backbone interact. energy: -0.919 local terms energy: -172.828098 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -29.957 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -794.102837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.102837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.280756 (E_RNA) where: Base-Base interactions energy: -526.900 where: short stacking energy: -238.627 Base-Backbone interact. energy: -0.432 local terms energy: -266.948790 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -36.654 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: 0.178 (S_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: -766.386030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.386030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.594883 (E_RNA) where: Base-Base interactions energy: -521.891 where: short stacking energy: -237.658 Base-Backbone interact. energy: -0.273 local terms energy: -244.430991 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -69.547 Dist. restrs. and SS energy: 0.209 (S_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: 40 Temperature: 1.000000 Total energy: -751.274731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.274731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.663387 (E_RNA) where: Base-Base interactions energy: -510.560 where: short stacking energy: -223.920 Base-Backbone interact. energy: -0.072 local terms energy: -241.030773 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -69.229 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -709.315214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.315214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.888449 (E_RNA) where: Base-Base interactions energy: -458.931 where: short stacking energy: -201.449 Base-Backbone interact. energy: -1.945 local terms energy: -249.012148 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -65.796 Dist. restrs. and SS energy: 0.573 (S_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: 40 Temperature: 1.100000 Total energy: -661.492728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.492728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.848145 (E_RNA) where: Base-Base interactions energy: -429.816 where: short stacking energy: -184.931 Base-Backbone interact. energy: -0.828 local terms energy: -231.204386 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -38.007 tors. eta vs tors. theta energy: -63.521 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -591.334461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.334461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.974064 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.998 local terms energy: -216.944919 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -49.644 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -601.629397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.629397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.985774 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -173.529 Base-Backbone interact. energy: 0.732 local terms energy: -196.433256 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -38.693 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -518.124016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.124016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.502943 (E_RNA) where: Base-Base interactions energy: -333.074 where: short stacking energy: -151.602 Base-Backbone interact. energy: 0.452 local terms energy: -185.880468 where: bonds (distance) C4'-P energy: -36.913 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -45.376 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -42.170 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -467.096754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.096754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.445275 (E_RNA) where: Base-Base interactions energy: -285.977 where: short stacking energy: -122.896 Base-Backbone interact. energy: -0.885 local terms energy: -180.582687 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -40.016 flat angles C4'-P-C4' energy: -46.351 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.349 (S_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: 40 Temperature: 1.350000 Total energy: -466.793245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.793245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.017063 (E_RNA) where: Base-Base interactions energy: -295.136 where: short stacking energy: -124.336 Base-Backbone interact. energy: -0.884 local terms energy: -170.997355 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -788.013237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.013237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.250091 (E_RNA) where: Base-Base interactions energy: -529.802 where: short stacking energy: -231.840 Base-Backbone interact. energy: -0.207 local terms energy: -258.241147 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -50.623 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -72.792 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -776.607259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.607259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.690945 (E_RNA) where: Base-Base interactions energy: -527.544 where: short stacking energy: -224.542 Base-Backbone interact. energy: -0.594 local terms energy: -248.552268 where: bonds (distance) C4'-P energy: -50.341 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -48.636 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -70.533 Dist. restrs. and SS energy: 0.084 (S_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: -745.964146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.964146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.230295 (E_RNA) where: Base-Base interactions energy: -506.017 where: short stacking energy: -224.191 Base-Backbone interact. energy: -0.509 local terms energy: -239.704018 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -43.411 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -71.308 Dist. restrs. and SS energy: 0.266 (S_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: 41 Temperature: 1.050000 Total energy: -673.435947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.435947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.560628 (E_RNA) where: Base-Base interactions energy: -453.686 where: short stacking energy: -204.940 Base-Backbone interact. energy: 0.810 local terms energy: -220.684453 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -65.098 Dist. restrs. and SS energy: 0.125 (S_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: 41 Temperature: 1.100000 Total energy: -678.707285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.707285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.155064 (E_RNA) where: Base-Base interactions energy: -452.217 where: short stacking energy: -208.889 Base-Backbone interact. energy: 0.618 local terms energy: -227.555595 where: bonds (distance) C4'-P energy: -39.932 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -61.816 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -609.634239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.634239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.994957 (E_RNA) where: Base-Base interactions energy: -400.390 where: short stacking energy: -173.937 Base-Backbone interact. energy: -0.150 local terms energy: -209.455649 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -592.881567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.881567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.317839 (E_RNA) where: Base-Base interactions energy: -394.331 where: short stacking energy: -167.937 Base-Backbone interact. energy: -0.872 local terms energy: -198.114661 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -41.219 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -53.633 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -530.437137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.437137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.760337 (E_RNA) where: Base-Base interactions energy: -343.461 where: short stacking energy: -151.838 Base-Backbone interact. energy: -0.399 local terms energy: -186.899452 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -38.603 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -462.450975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.450975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.671450 (E_RNA) where: Base-Base interactions energy: -293.973 where: short stacking energy: -127.677 Base-Backbone interact. energy: -2.037 local terms energy: -167.661278 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -38.536 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 1.220 (S_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: 41 Temperature: 1.350000 Total energy: -440.319483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.319483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.793388 (E_RNA) where: Base-Base interactions energy: -278.687 where: short stacking energy: -109.660 Base-Backbone interact. energy: -0.655 local terms energy: -161.451225 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -35.524 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -783.139218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.139218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.338522 (E_RNA) where: Base-Base interactions energy: -534.168 where: short stacking energy: -227.441 Base-Backbone interact. energy: -0.421 local terms energy: -248.749289 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -41.877 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -73.861 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -762.293369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.293369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.573501 (E_RNA) where: Base-Base interactions energy: -515.737 where: short stacking energy: -233.879 Base-Backbone interact. energy: -0.188 local terms energy: -246.648395 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -56.818 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -75.026 Dist. restrs. and SS energy: 0.280 (S_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: -738.839626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.839626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.931343 (E_RNA) where: Base-Base interactions energy: -506.042 where: short stacking energy: -226.716 Base-Backbone interact. energy: -0.280 local terms energy: -232.609491 where: bonds (distance) C4'-P energy: -48.848 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -67.638 Dist. restrs. and SS energy: 0.092 (S_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: 42 Temperature: 1.050000 Total energy: -683.309903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.309903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.558430 (E_RNA) where: Base-Base interactions energy: -447.673 where: short stacking energy: -202.393 Base-Backbone interact. energy: -0.111 local terms energy: -235.774369 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -62.377 Dist. restrs. and SS energy: 0.249 (S_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: 42 Temperature: 1.100000 Total energy: -661.446672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.446672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.607671 (E_RNA) where: Base-Base interactions energy: -451.603 where: short stacking energy: -188.450 Base-Backbone interact. energy: 0.269 local terms energy: -210.272936 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -42.285 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -51.643 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -640.727161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.727161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.472540 (E_RNA) where: Base-Base interactions energy: -410.632 where: short stacking energy: -179.207 Base-Backbone interact. energy: -0.812 local terms energy: -230.028980 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -54.376 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -588.069046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.069046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.124661 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.141 local terms energy: -211.243385 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -512.174515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.174515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.579660 (E_RNA) where: Base-Base interactions energy: -334.900 where: short stacking energy: -143.172 Base-Backbone interact. energy: 3.082 local terms energy: -180.761681 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -496.284948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.284948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.669436 (E_RNA) where: Base-Base interactions energy: -318.037 where: short stacking energy: -135.352 Base-Backbone interact. energy: -0.439 local terms energy: -178.193691 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -36.285 Dist. restrs. and SS energy: 0.384 (S_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: 42 Temperature: 1.350000 Total energy: -483.301785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.301785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.785690 (E_RNA) where: Base-Base interactions energy: -294.375 where: short stacking energy: -115.754 Base-Backbone interact. energy: 0.641 local terms energy: -190.051586 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -793.077287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.077287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.332980 (E_RNA) where: Base-Base interactions energy: -533.296 where: short stacking energy: -239.995 Base-Backbone interact. energy: -0.618 local terms energy: -259.419559 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -54.843 flat angles P-C4'-P energy: -33.906 tors. eta vs tors. theta energy: -76.593 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -780.712312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.712312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.735669 (E_RNA) where: Base-Base interactions energy: -521.784 where: short stacking energy: -231.354 Base-Backbone interact. energy: -0.518 local terms energy: -258.433050 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -54.973 flat angles P-C4'-P energy: -38.742 tors. eta vs tors. theta energy: -71.374 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -731.123858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.123858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.693154 (E_RNA) where: Base-Base interactions energy: -498.286 where: short stacking energy: -223.027 Base-Backbone interact. energy: -0.978 local terms energy: -232.429131 where: bonds (distance) C4'-P energy: -41.208 bonds (distance) P-C4' energy: -47.781 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -690.415092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.415092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.011841 (E_RNA) where: Base-Base interactions energy: -471.341 where: short stacking energy: -201.782 Base-Backbone interact. energy: -0.280 local terms energy: -219.389899 where: bonds (distance) C4'-P energy: -38.660 bonds (distance) P-C4' energy: -37.477 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -62.943 Dist. restrs. and SS energy: 0.597 (S_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: 43 Temperature: 1.100000 Total energy: -677.134002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.134002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.595065 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -201.790 Base-Backbone interact. energy: 0.691 local terms energy: -235.525129 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -43.538 flat angles C4'-P-C4' energy: -48.435 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -62.702 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -664.852402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.852402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.081441 (E_RNA) where: Base-Base interactions energy: -444.245 where: short stacking energy: -194.222 Base-Backbone interact. energy: -0.539 local terms energy: -220.297153 where: bonds (distance) C4'-P energy: -41.041 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -44.764 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -60.143 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -570.785253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.785253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289869 (E_RNA) where: Base-Base interactions energy: -387.631 where: short stacking energy: -167.570 Base-Backbone interact. energy: -0.503 local terms energy: -183.155943 where: bonds (distance) C4'-P energy: -32.592 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -43.594 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -465.450521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.450521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.839081 (E_RNA) where: Base-Base interactions energy: -282.604 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.334 local terms energy: -182.901008 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -44.694 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. 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: -478.625961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.625961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.035128 (E_RNA) where: Base-Base interactions energy: -314.900 where: short stacking energy: -131.300 Base-Backbone interact. energy: 0.508 local terms energy: -164.643058 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -41.104 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.409 (S_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: 43 Temperature: 1.350000 Total energy: -428.283539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.283539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.912871 (E_RNA) where: Base-Base interactions energy: -279.199 where: short stacking energy: -114.521 Base-Backbone interact. energy: -0.471 local terms energy: -149.243390 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -37.942 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -786.724671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.724671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.809025 (E_RNA) where: Base-Base interactions energy: -527.448 where: short stacking energy: -246.078 Base-Backbone interact. energy: 0.857 local terms energy: -260.217963 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -50.934 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -76.391 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -785.891828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.891828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.982497 (E_RNA) where: Base-Base interactions energy: -521.005 where: short stacking energy: -227.536 Base-Backbone interact. energy: -0.411 local terms energy: -264.566445 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -76.618 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -703.442642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.442642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.747062 (E_RNA) where: Base-Base interactions energy: -481.553 where: short stacking energy: -216.588 Base-Backbone interact. energy: 0.049 local terms energy: -222.243947 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -49.262 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -62.567 Dist. restrs. and SS energy: 0.304 (S_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: 44 Temperature: 1.050000 Total energy: -746.289204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.289204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.845963 (E_RNA) where: Base-Base interactions energy: -491.980 where: short stacking energy: -203.904 Base-Backbone interact. energy: -1.344 local terms energy: -253.521255 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -47.620 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: 0.557 (S_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: 44 Temperature: 1.100000 Total energy: -646.702752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.702752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.337798 (E_RNA) where: Base-Base interactions energy: -434.117 where: short stacking energy: -187.510 Base-Backbone interact. energy: -0.129 local terms energy: -213.092431 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -45.222 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -642.215558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.215558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.728516 (E_RNA) where: Base-Base interactions energy: -429.447 where: short stacking energy: -192.262 Base-Backbone interact. energy: 1.588 local terms energy: -214.869385 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -57.153 Dist. restrs. and SS energy: 0.513 (S_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: 44 Temperature: 1.200000 Total energy: -559.637463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.817441 (E_RNA) where: Base-Base interactions energy: -373.897 where: short stacking energy: -147.098 Base-Backbone interact. energy: -0.885 local terms energy: -185.035910 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -476.101561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.101561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.684150 (E_RNA) where: Base-Base interactions energy: -295.492 where: short stacking energy: -135.022 Base-Backbone interact. energy: -0.075 local terms energy: -181.116353 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -47.326 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. 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: -467.096276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.096276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.458591 (E_RNA) where: Base-Base interactions energy: -290.497 where: short stacking energy: -140.771 Base-Backbone interact. energy: 0.442 local terms energy: -177.403546 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -37.525 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 0.362 (S_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: 44 Temperature: 1.350000 Total energy: -452.207482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.207482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.880416 (E_RNA) where: Base-Base interactions energy: -295.095 where: short stacking energy: -140.733 Base-Backbone interact. energy: -0.570 local terms energy: -158.215107 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -36.168 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -797.776489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.776489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.405161 (E_RNA) where: Base-Base interactions energy: -534.664 where: short stacking energy: -236.655 Base-Backbone interact. energy: -2.208 local terms energy: -261.533560 where: bonds (distance) C4'-P energy: -40.111 bonds (distance) P-C4' energy: -52.173 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -75.129 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -771.019784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.019784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.236644 (E_RNA) where: Base-Base interactions energy: -524.011 where: short stacking energy: -220.141 Base-Backbone interact. energy: -0.105 local terms energy: -247.120392 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -74.465 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -715.413131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.413131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.815262 (E_RNA) where: Base-Base interactions energy: -478.780 where: short stacking energy: -205.465 Base-Backbone interact. energy: -0.251 local terms energy: -236.784737 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -45.314 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -61.954 Dist. restrs. and SS energy: 0.402 (S_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: 45 Temperature: 1.050000 Total energy: -700.728789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.728789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.119263 (E_RNA) where: Base-Base interactions energy: -482.191 where: short stacking energy: -210.364 Base-Backbone interact. energy: -0.664 local terms energy: -218.264441 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -38.177 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 0.390 (S_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: 45 Temperature: 1.100000 Total energy: -646.580937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.580937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.932095 (E_RNA) where: Base-Base interactions energy: -435.803 where: short stacking energy: -199.683 Base-Backbone interact. energy: 0.342 local terms energy: -211.470687 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -656.252694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.252694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.388008 (E_RNA) where: Base-Base interactions energy: -444.587 where: short stacking energy: -201.013 Base-Backbone interact. energy: -0.610 local terms energy: -211.191266 where: bonds (distance) C4'-P energy: -34.695 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -61.003 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -566.829832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.260141 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -148.822 Base-Backbone interact. energy: 3.446 local terms energy: -183.648405 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -495.131690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.131690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.492543 (E_RNA) where: Base-Base interactions energy: -322.820 where: short stacking energy: -138.450 Base-Backbone interact. energy: -0.831 local terms energy: -171.841672 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -30.039 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -456.960115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.960115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.702463 (E_RNA) where: Base-Base interactions energy: -291.268 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.997 local terms energy: -165.437312 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -37.885 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.742 (S_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: 45 Temperature: 1.350000 Total energy: -468.132999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.132999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.362753 (E_RNA) where: Base-Base interactions energy: -280.325 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.461 local terms energy: -188.576349 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -784.528865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.528865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.627186 (E_RNA) where: Base-Base interactions energy: -519.058 where: short stacking energy: -222.895 Base-Backbone interact. energy: 0.621 local terms energy: -266.190572 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -50.893 flat angles C4'-P-C4' energy: -53.823 flat angles P-C4'-P energy: -40.432 tors. eta vs tors. theta energy: -73.362 Dist. restrs. and SS energy: 0.098 (S_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: 46 Temperature: 0.950000 Total energy: -786.681830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.681830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.773742 (E_RNA) where: Base-Base interactions energy: -522.958 where: short stacking energy: -229.639 Base-Backbone interact. energy: -0.013 local terms energy: -263.803040 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -79.165 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -719.524341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.524341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.695392 (E_RNA) where: Base-Base interactions energy: -496.830 where: short stacking energy: -218.538 Base-Backbone interact. energy: -0.470 local terms energy: -222.394807 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -40.917 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -63.927 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -718.293402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.293402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.602383 (E_RNA) where: Base-Base interactions energy: -495.448 where: short stacking energy: -201.124 Base-Backbone interact. energy: -0.401 local terms energy: -222.753626 where: bonds (distance) C4'-P energy: -44.265 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -64.683 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -700.044256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.044256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.366380 (E_RNA) where: Base-Base interactions energy: -466.675 where: short stacking energy: -217.494 Base-Backbone interact. energy: 1.557 local terms energy: -235.248246 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -45.730 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -72.977 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -642.792623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.792623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.054499 (E_RNA) where: Base-Base interactions energy: -433.713 where: short stacking energy: -198.946 Base-Backbone interact. energy: -0.509 local terms energy: -208.832578 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -62.923 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -574.652361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.652361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813936 (E_RNA) where: Base-Base interactions energy: -384.254 where: short stacking energy: -161.329 Base-Backbone interact. energy: -1.980 local terms energy: -188.580785 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -37.351 flat angles P-C4'-P energy: -30.960 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -472.626258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.626258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.068829 (E_RNA) where: Base-Base interactions energy: -308.921 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.389 local terms energy: -163.759393 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.443 (S_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: 46 Temperature: 1.300000 Total energy: -458.608708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.608708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.435474 (E_RNA) where: Base-Base interactions energy: -295.064 where: short stacking energy: -124.141 Base-Backbone interact. energy: 0.108 local terms energy: -167.479388 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -35.046 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -474.696793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.696793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.132707 (E_RNA) where: Base-Base interactions energy: -295.845 where: short stacking energy: -122.247 Base-Backbone interact. energy: 1.241 local terms energy: -180.528769 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -792.603855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.603855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.748522 (E_RNA) where: Base-Base interactions energy: -525.639 where: short stacking energy: -231.947 Base-Backbone interact. energy: -0.145 local terms energy: -266.964419 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -56.715 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -76.750 Dist. restrs. and SS energy: 0.145 (S_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: 47 Temperature: 0.950000 Total energy: -780.569361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.569361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.671523 (E_RNA) where: Base-Base interactions energy: -523.731 where: short stacking energy: -231.745 Base-Backbone interact. energy: -0.432 local terms energy: -256.508934 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -48.239 flat angles P-C4'-P energy: -40.645 tors. eta vs tors. theta energy: -74.823 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -697.401095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.401095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.984041 (E_RNA) where: Base-Base interactions energy: -468.913 where: short stacking energy: -192.386 Base-Backbone interact. energy: -0.500 local terms energy: -228.571322 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -55.649 Dist. restrs. and SS energy: 0.583 (S_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: 47 Temperature: 1.050000 Total energy: -707.339754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.339754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.461719 (E_RNA) where: Base-Base interactions energy: -480.557 where: short stacking energy: -199.221 Base-Backbone interact. energy: -0.554 local terms energy: -226.351433 where: bonds (distance) C4'-P energy: -45.651 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -48.745 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -60.329 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -675.214576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.214576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.595869 (E_RNA) where: Base-Base interactions energy: -449.647 where: short stacking energy: -208.427 Base-Backbone interact. energy: -0.696 local terms energy: -225.252815 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -47.467 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -58.733 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -603.785580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.785580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.486688 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -176.311 Base-Backbone interact. energy: -1.348 local terms energy: -204.000131 where: bonds (distance) C4'-P energy: -38.087 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -44.496 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -52.038 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. 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: -595.743510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.743510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.945605 (E_RNA) where: Base-Base interactions energy: -391.694 where: short stacking energy: -174.918 Base-Backbone interact. energy: 2.246 local terms energy: -206.498277 where: bonds (distance) C4'-P energy: -38.450 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 0.202 (S_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: 47 Temperature: 1.250000 Total energy: -516.920830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.920830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.362195 (E_RNA) where: Base-Base interactions energy: -347.651 where: short stacking energy: -162.509 Base-Backbone interact. energy: 0.477 local terms energy: -170.188743 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. 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: -471.633678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.633678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.774418 (E_RNA) where: Base-Base interactions energy: -287.831 where: short stacking energy: -127.656 Base-Backbone interact. energy: 0.737 local terms energy: -184.680348 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -40.897 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -435.034279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.034279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.670649 (E_RNA) where: Base-Base interactions energy: -276.959 where: short stacking energy: -121.810 Base-Backbone interact. energy: 1.792 local terms energy: -160.503887 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -39.523 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -794.812804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.812804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.999849 (E_RNA) where: Base-Base interactions energy: -524.012 where: short stacking energy: -242.519 Base-Backbone interact. energy: 1.261 local terms energy: -272.248907 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -778.788204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.788204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.931484 (E_RNA) where: Base-Base interactions energy: -537.901 where: short stacking energy: -220.777 Base-Backbone interact. energy: -1.411 local terms energy: -239.619168 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -47.919 flat angles C4'-P-C4' energy: -46.712 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -66.780 Dist. restrs. and SS energy: 0.143 (S_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: 48 Temperature: 1.000000 Total energy: -747.611643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.611643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.787505 (E_RNA) where: Base-Base interactions energy: -508.298 where: short stacking energy: -220.585 Base-Backbone interact. energy: -0.746 local terms energy: -238.743060 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -48.495 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -42.410 tors. eta vs tors. theta energy: -61.893 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -707.780617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.780617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.077729 (E_RNA) where: Base-Base interactions energy: -477.268 where: short stacking energy: -206.763 Base-Backbone interact. energy: -0.071 local terms energy: -230.738780 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -33.442 tors. eta vs tors. theta energy: -63.774 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -690.792165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.792165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.366876 (E_RNA) where: Base-Base interactions energy: -458.152 where: short stacking energy: -207.780 Base-Backbone interact. energy: -0.024 local terms energy: -233.190625 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -39.802 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -36.098 tors. eta vs tors. theta energy: -66.160 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -591.227795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.227795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.435063 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -170.386 Base-Backbone interact. energy: 0.305 local terms energy: -201.416776 where: bonds (distance) C4'-P energy: -34.983 bonds (distance) P-C4' energy: -40.152 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -34.433 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. 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: -570.293795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.293795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.815370 (E_RNA) where: Base-Base interactions energy: -368.416 where: short stacking energy: -149.538 Base-Backbone interact. energy: -0.620 local terms energy: -201.779673 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -46.166 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -530.167469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.167469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.585278 (E_RNA) where: Base-Base interactions energy: -340.111 where: short stacking energy: -161.346 Base-Backbone interact. energy: 0.112 local terms energy: -190.585972 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -487.454247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.454247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.222644 (E_RNA) where: Base-Base interactions energy: -291.432 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.460 local terms energy: -196.330303 where: bonds (distance) C4'-P energy: -41.342 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -424.316227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.316227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.596699 (E_RNA) where: Base-Base interactions energy: -260.684 where: short stacking energy: -105.199 Base-Backbone interact. energy: 0.481 local terms energy: -164.393846 where: bonds (distance) C4'-P energy: -41.012 bonds (distance) P-C4' energy: -35.045 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -805.297480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.297480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.648993 (E_RNA) where: Base-Base interactions energy: -536.060 where: short stacking energy: -242.527 Base-Backbone interact. energy: -0.388 local terms energy: -269.201197 where: bonds (distance) C4'-P energy: -51.210 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -54.200 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -79.544 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -783.739273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.739273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.209937 (E_RNA) where: Base-Base interactions energy: -530.667 where: short stacking energy: -246.763 Base-Backbone interact. energy: -0.688 local terms energy: -252.855351 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -32.406 tors. eta vs tors. theta energy: -78.490 Dist. restrs. and SS energy: 0.471 (S_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: 49 Temperature: 1.000000 Total energy: -743.347553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.347553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.678146 (E_RNA) where: Base-Base interactions energy: -509.125 where: short stacking energy: -222.436 Base-Backbone interact. energy: -0.884 local terms energy: -233.668590 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -48.735 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -699.111206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.111206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.228092 (E_RNA) where: Base-Base interactions energy: -477.128 where: short stacking energy: -210.417 Base-Backbone interact. energy: 2.551 local terms energy: -224.650737 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -41.291 flat angles C4'-P-C4' energy: -47.681 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -678.054485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.054485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.199422 (E_RNA) where: Base-Base interactions energy: -460.867 where: short stacking energy: -189.478 Base-Backbone interact. energy: -0.441 local terms energy: -216.891589 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -37.841 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -58.651 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -618.230700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.230700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.469532 (E_RNA) where: Base-Base interactions energy: -408.108 where: short stacking energy: -174.843 Base-Backbone interact. energy: -1.174 local terms energy: -209.186704 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -49.122 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -603.626198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.626198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.814024 (E_RNA) where: Base-Base interactions energy: -392.398 where: short stacking energy: -177.553 Base-Backbone interact. energy: -0.553 local terms energy: -210.862618 where: bonds (distance) C4'-P energy: -35.113 bonds (distance) P-C4' energy: -47.609 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -29.454 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -485.237471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.237471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.967600 (E_RNA) where: Base-Base interactions energy: -319.522 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.553 local terms energy: -165.892358 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -39.453 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.730 (S_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: 49 Temperature: 1.300000 Total energy: -493.679690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.679690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.132301 (E_RNA) where: Base-Base interactions energy: -328.350 where: short stacking energy: -146.695 Base-Backbone interact. energy: -0.447 local terms energy: -165.335464 where: bonds (distance) C4'-P energy: -34.691 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -444.274157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.274157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.464348 (E_RNA) where: Base-Base interactions energy: -291.672 where: short stacking energy: -125.159 Base-Backbone interact. energy: -0.567 local terms energy: -154.225259 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -38.293 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -794.748828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.748828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.806437 (E_RNA) where: Base-Base interactions energy: -530.218 where: short stacking energy: -237.700 Base-Backbone interact. energy: -0.945 local terms energy: -263.643836 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -49.814 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 0.058 (S_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: 50 Temperature: 0.950000 Total energy: -793.018755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.018755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.138047 (E_RNA) where: Base-Base interactions energy: -531.585 where: short stacking energy: -232.672 Base-Backbone interact. energy: -1.830 local terms energy: -259.722980 where: bonds (distance) C4'-P energy: -45.726 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -77.369 Dist. restrs. and SS energy: 0.119 (S_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: 50 Temperature: 1.000000 Total energy: -748.483722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.483722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.616919 (E_RNA) where: Base-Base interactions energy: -503.511 where: short stacking energy: -222.494 Base-Backbone interact. energy: 0.795 local terms energy: -245.901278 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -44.577 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -69.538 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -682.087635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.087635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.382545 (E_RNA) where: Base-Base interactions energy: -451.515 where: short stacking energy: -201.635 Base-Backbone interact. energy: -0.176 local terms energy: -230.691082 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -680.276442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.276442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.277505 (E_RNA) where: Base-Base interactions energy: -452.180 where: short stacking energy: -196.163 Base-Backbone interact. energy: -0.695 local terms energy: -227.401728 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -31.227 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -622.844014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.844014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.837302 (E_RNA) where: Base-Base interactions energy: -421.952 where: short stacking energy: -187.194 Base-Backbone interact. energy: -1.473 local terms energy: -200.412156 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -55.169 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -575.230519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.230519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.725026 (E_RNA) where: Base-Base interactions energy: -381.250 where: short stacking energy: -173.506 Base-Backbone interact. energy: -0.141 local terms energy: -194.333488 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -487.707260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.707260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.407889 (E_RNA) where: Base-Base interactions energy: -324.396 where: short stacking energy: -152.913 Base-Backbone interact. energy: -1.239 local terms energy: -162.772795 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -464.542381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.542381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.011165 (E_RNA) where: Base-Base interactions energy: -286.700 where: short stacking energy: -125.575 Base-Backbone interact. energy: -0.017 local terms energy: -185.294323 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -39.589 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 7.469 (S_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: 50 Temperature: 1.350000 Total energy: -468.201313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.201313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.491359 (E_RNA) where: Base-Base interactions energy: -287.838 where: short stacking energy: -134.449 Base-Backbone interact. energy: 0.058 local terms energy: -180.711299 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -29.686 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -809.444914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.444914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.569768 (E_RNA) where: Base-Base interactions energy: -551.945 where: short stacking energy: -252.107 Base-Backbone interact. energy: 0.926 local terms energy: -258.550928 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -59.407 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -75.440 Dist. restrs. and SS energy: 0.125 (S_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: 51 Temperature: 0.950000 Total energy: -778.634372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.634372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.821267 (E_RNA) where: Base-Base interactions energy: -528.307 where: short stacking energy: -230.043 Base-Backbone interact. energy: -0.493 local terms energy: -250.020564 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -50.722 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -75.172 Dist. restrs. and SS energy: 0.187 (S_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: 51 Temperature: 1.000000 Total energy: -734.050936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.050936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.264319 (E_RNA) where: Base-Base interactions energy: -508.817 where: short stacking energy: -223.849 Base-Backbone interact. energy: -0.567 local terms energy: -224.880178 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -68.303 Dist. restrs. and SS energy: 0.213 (S_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: 51 Temperature: 1.050000 Total energy: -708.114052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.114052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.125535 (E_RNA) where: Base-Base interactions energy: -470.545 where: short stacking energy: -209.724 Base-Backbone interact. energy: -0.469 local terms energy: -237.111752 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -48.073 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: 0.011 (S_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: 51 Temperature: 1.100000 Total energy: -675.513330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.513330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.976459 (E_RNA) where: Base-Base interactions energy: -453.566 where: short stacking energy: -191.221 Base-Backbone interact. energy: -0.366 local terms energy: -222.045116 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -64.707 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -617.013099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.013099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.461247 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -187.315 Base-Backbone interact. energy: -0.609 local terms energy: -203.707940 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -44.990 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -53.122 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. 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: -523.989672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.989672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.431043 (E_RNA) where: Base-Base interactions energy: -360.539 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.415 local terms energy: -163.477337 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -485.770820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.770820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.116116 (E_RNA) where: Base-Base interactions energy: -334.486 where: short stacking energy: -142.983 Base-Backbone interact. energy: -1.132 local terms energy: -150.498636 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -497.627072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.627072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.223186 (E_RNA) where: Base-Base interactions energy: -325.602 where: short stacking energy: -145.131 Base-Backbone interact. energy: -0.572 local terms energy: -172.048427 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -31.630 Dist. restrs. and SS energy: 0.596 (S_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: 51 Temperature: 1.350000 Total energy: -448.979530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.979530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.334737 (E_RNA) where: Base-Base interactions energy: -291.339 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.624 local terms energy: -157.372378 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -789.752297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.752297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.386830 (E_RNA) where: Base-Base interactions energy: -526.506 where: short stacking energy: -223.245 Base-Backbone interact. energy: -0.637 local terms energy: -263.244055 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -50.262 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -74.384 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -760.166093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.166093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.429050 (E_RNA) where: Base-Base interactions energy: -511.747 where: short stacking energy: -223.734 Base-Backbone interact. energy: -0.226 local terms energy: -249.455808 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -51.342 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -74.816 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -746.995332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.995332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.124408 (E_RNA) where: Base-Base interactions energy: -499.074 where: short stacking energy: -219.368 Base-Backbone interact. energy: -0.100 local terms energy: -247.950091 where: bonds (distance) C4'-P energy: -47.197 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -67.769 Dist. restrs. and SS energy: 0.129 (S_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: 52 Temperature: 1.050000 Total energy: -709.866757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.866757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.191605 (E_RNA) where: Base-Base interactions energy: -470.590 where: short stacking energy: -203.747 Base-Backbone interact. energy: -0.989 local terms energy: -238.612545 where: bonds (distance) C4'-P energy: -43.626 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -51.824 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -66.871 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -645.916621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.916621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.194761 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -187.983 Base-Backbone interact. energy: -1.461 local terms energy: -217.181044 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -44.771 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -52.492 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -656.586330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.586330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.362017 (E_RNA) where: Base-Base interactions energy: -453.805 where: short stacking energy: -193.609 Base-Backbone interact. energy: -0.931 local terms energy: -202.626034 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. 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: -509.377626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.377626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.953200 (E_RNA) where: Base-Base interactions energy: -319.340 where: short stacking energy: -159.458 Base-Backbone interact. energy: -1.047 local terms energy: -189.565470 where: bonds (distance) C4'-P energy: -42.562 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -504.284356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.284356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.033577 (E_RNA) where: Base-Base interactions energy: -310.965 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.442 local terms energy: -193.626012 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -29.899 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.749 (S_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: 52 Temperature: 1.300000 Total energy: -458.576828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.576828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.718537 (E_RNA) where: Base-Base interactions energy: -295.777 where: short stacking energy: -115.653 Base-Backbone interact. energy: -0.418 local terms energy: -162.523395 where: bonds (distance) C4'-P energy: -34.484 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -439.323343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.323343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.635669 (E_RNA) where: Base-Base interactions energy: -274.609 where: short stacking energy: -105.317 Base-Backbone interact. energy: -0.809 local terms energy: -165.217937 where: bonds (distance) C4'-P energy: -33.336 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -797.738667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.738667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.429865 (E_RNA) where: Base-Base interactions energy: -530.440 where: short stacking energy: -241.729 Base-Backbone interact. energy: -0.592 local terms energy: -267.397360 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -38.858 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: 0.691 (S_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: 53 Temperature: 0.950000 Total energy: -760.435022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.435022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.146777 (E_RNA) where: Base-Base interactions energy: -508.582 where: short stacking energy: -223.632 Base-Backbone interact. energy: -0.061 local terms energy: -252.504101 where: bonds (distance) C4'-P energy: -37.250 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -78.200 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -747.407977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.407977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.803293 (E_RNA) where: Base-Base interactions energy: -512.088 where: short stacking energy: -222.928 Base-Backbone interact. energy: -0.346 local terms energy: -235.369173 where: bonds (distance) C4'-P energy: -37.749 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -70.501 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -631.684533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.684533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.821969 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -170.283 Base-Backbone interact. energy: -0.896 local terms energy: -206.248313 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -52.119 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -687.613030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.613030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.244045 (E_RNA) where: Base-Base interactions energy: -452.428 where: short stacking energy: -207.714 Base-Backbone interact. energy: -0.979 local terms energy: -234.837435 where: bonds (distance) C4'-P energy: -47.739 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -30.338 tors. eta vs tors. theta energy: -66.694 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -687.651273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.651273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.811429 (E_RNA) where: Base-Base interactions energy: -455.223 where: short stacking energy: -195.085 Base-Backbone interact. energy: -0.938 local terms energy: -231.650598 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -36.718 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. 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: -548.617110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.617110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952108 (E_RNA) where: Base-Base interactions energy: -358.816 where: short stacking energy: -142.277 Base-Backbone interact. energy: 3.302 local terms energy: -193.437612 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -40.550 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -487.759677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.759677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.830153 (E_RNA) where: Base-Base interactions energy: -301.283 where: short stacking energy: -127.946 Base-Backbone interact. energy: -1.340 local terms energy: -185.206797 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -50.288 flat angles C4'-P-C4' energy: -40.735 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.070 (S_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: 53 Temperature: 1.300000 Total energy: -478.909963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.909963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.291427 (E_RNA) where: Base-Base interactions energy: -320.447 where: short stacking energy: -143.685 Base-Backbone interact. energy: 2.041 local terms energy: -160.885705 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -454.160199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.160199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.328542 (E_RNA) where: Base-Base interactions energy: -287.089 where: short stacking energy: -117.623 Base-Backbone interact. energy: 1.407 local terms energy: -170.646483 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -34.609 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -29.094 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -795.972673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.972673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.196624 (E_RNA) where: Base-Base interactions energy: -529.721 where: short stacking energy: -228.885 Base-Backbone interact. energy: 0.432 local terms energy: -266.907122 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -55.430 flat angles P-C4'-P energy: -38.220 tors. eta vs tors. theta energy: -77.137 Dist. restrs. and SS energy: 0.224 (S_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: 54 Temperature: 0.950000 Total energy: -776.612324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.612324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.978817 (E_RNA) where: Base-Base interactions energy: -522.439 where: short stacking energy: -228.622 Base-Backbone interact. energy: -0.412 local terms energy: -254.127773 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -75.171 Dist. restrs. and SS energy: 0.366 (S_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: 54 Temperature: 1.000000 Total energy: -754.943906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.943906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.084435 (E_RNA) where: Base-Base interactions energy: -510.355 where: short stacking energy: -214.967 Base-Backbone interact. energy: -0.327 local terms energy: -244.402790 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -47.505 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -68.865 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -644.436068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.436068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.800700 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -195.560 Base-Backbone interact. energy: -0.582 local terms energy: -223.215820 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -48.231 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -697.110110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.110110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.502794 (E_RNA) where: Base-Base interactions energy: -475.176 where: short stacking energy: -221.257 Base-Backbone interact. energy: -0.038 local terms energy: -222.289589 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -66.421 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -681.051402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.051402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.116868 (E_RNA) where: Base-Base interactions energy: -447.510 where: short stacking energy: -213.305 Base-Backbone interact. energy: -0.184 local terms energy: -233.422311 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -70.713 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -533.625292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.625292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.375127 (E_RNA) where: Base-Base interactions energy: -334.840 where: short stacking energy: -155.571 Base-Backbone interact. energy: -0.755 local terms energy: -198.780314 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -34.594 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -510.341111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.341111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.462772 (E_RNA) where: Base-Base interactions energy: -327.305 where: short stacking energy: -149.361 Base-Backbone interact. energy: 1.653 local terms energy: -184.810730 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -475.575314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.575314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.253892 (E_RNA) where: Base-Base interactions energy: -294.852 where: short stacking energy: -139.265 Base-Backbone interact. energy: -1.993 local terms energy: -184.409266 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -42.051 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 5.679 (S_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: 54 Temperature: 1.350000 Total energy: -462.627667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.627667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.886384 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -117.107 Base-Backbone interact. energy: -0.263 local terms energy: -161.959208 where: bonds (distance) C4'-P energy: -35.498 bonds (distance) P-C4' energy: -46.176 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -801.057677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.057677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.163625 (E_RNA) where: Base-Base interactions energy: -534.950 where: short stacking energy: -249.650 Base-Backbone interact. energy: -0.352 local terms energy: -265.861253 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -54.975 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -82.912 Dist. restrs. and SS energy: 0.106 (S_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: 55 Temperature: 0.950000 Total energy: -755.062211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.062211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.300426 (E_RNA) where: Base-Base interactions energy: -519.881 where: short stacking energy: -222.676 Base-Backbone interact. energy: -0.237 local terms energy: -235.182161 where: bonds (distance) C4'-P energy: -36.466 bonds (distance) P-C4' energy: -44.921 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -69.098 Dist. restrs. and SS energy: 0.238 (S_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: 55 Temperature: 1.000000 Total energy: -745.236899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.236899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.336041 (E_RNA) where: Base-Base interactions energy: -492.324 where: short stacking energy: -221.438 Base-Backbone interact. energy: 0.299 local terms energy: -253.311504 where: bonds (distance) C4'-P energy: -41.302 bonds (distance) P-C4' energy: -51.994 flat angles C4'-P-C4' energy: -54.653 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -69.431 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -710.714176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.714176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.563721 (E_RNA) where: Base-Base interactions energy: -465.362 where: short stacking energy: -222.664 Base-Backbone interact. energy: -0.128 local terms energy: -246.072944 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -48.100 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -71.303 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -650.923549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.923549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.127929 (E_RNA) where: Base-Base interactions energy: -421.882 where: short stacking energy: -180.699 Base-Backbone interact. energy: -0.705 local terms energy: -228.540827 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -653.929813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.929813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.296374 (E_RNA) where: Base-Base interactions energy: -432.771 where: short stacking energy: -191.982 Base-Backbone interact. energy: -0.558 local terms energy: -220.967217 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -37.170 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -59.466 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -510.422959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.913619 (E_RNA) where: Base-Base interactions energy: -319.312 where: short stacking energy: -146.191 Base-Backbone interact. energy: 0.916 local terms energy: -192.517167 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -502.588240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.588240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.030500 (E_RNA) where: Base-Base interactions energy: -313.633 where: short stacking energy: -149.552 Base-Backbone interact. energy: 1.646 local terms energy: -191.043043 where: bonds (distance) C4'-P energy: -31.284 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -30.878 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -484.833769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.833769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.914207 (E_RNA) where: Base-Base interactions energy: -305.825 where: short stacking energy: -131.943 Base-Backbone interact. energy: -1.315 local terms energy: -177.774181 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -38.799 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.080 (S_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: 55 Temperature: 1.350000 Total energy: -480.212603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.212603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.554953 (E_RNA) where: Base-Base interactions energy: -314.627 where: short stacking energy: -124.340 Base-Backbone interact. energy: 0.523 local terms energy: -166.450829 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -47.837 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -795.576686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.576686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.101179 (E_RNA) where: Base-Base interactions energy: -529.190 where: short stacking energy: -249.554 Base-Backbone interact. energy: 3.867 local terms energy: -270.778602 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -57.484 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -75.908 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -765.492510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.492510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.308520 (E_RNA) where: Base-Base interactions energy: -508.407 where: short stacking energy: -227.225 Base-Backbone interact. energy: -1.133 local terms energy: -256.768478 where: bonds (distance) C4'-P energy: -53.537 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -78.697 Dist. restrs. and SS energy: 0.816 (S_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: 56 Temperature: 1.000000 Total energy: -735.595546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.595546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.636984 (E_RNA) where: Base-Base interactions energy: -490.792 where: short stacking energy: -210.959 Base-Backbone interact. energy: -0.537 local terms energy: -244.307620 where: bonds (distance) C4'-P energy: -41.643 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -40.613 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -705.161377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.161377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.458115 (E_RNA) where: Base-Base interactions energy: -472.460 where: short stacking energy: -214.838 Base-Backbone interact. energy: -0.246 local terms energy: -232.752020 where: bonds (distance) C4'-P energy: -35.564 bonds (distance) P-C4' energy: -41.473 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -38.116 tors. eta vs tors. theta energy: -70.025 Dist. restrs. and SS energy: 0.297 (S_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: 56 Temperature: 1.100000 Total energy: -671.559846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.559846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.714041 (E_RNA) where: Base-Base interactions energy: -444.711 where: short stacking energy: -197.951 Base-Backbone interact. energy: 1.416 local terms energy: -228.419170 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -62.544 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -636.082400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.082400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.286450 (E_RNA) where: Base-Base interactions energy: -413.497 where: short stacking energy: -196.128 Base-Backbone interact. energy: -0.138 local terms energy: -222.651574 where: bonds (distance) C4'-P energy: -39.375 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -62.203 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -517.138375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.138375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.836227 (E_RNA) where: Base-Base interactions energy: -329.201 where: short stacking energy: -131.785 Base-Backbone interact. energy: -1.163 local terms energy: -187.472824 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -26.477 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. 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: -484.982302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.982302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.200222 (E_RNA) where: Base-Base interactions energy: -304.030 where: short stacking energy: -131.874 Base-Backbone interact. energy: -0.236 local terms energy: -180.934429 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -38.521 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. 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: -453.518051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.518051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.036600 (E_RNA) where: Base-Base interactions energy: -281.864 where: short stacking energy: -115.057 Base-Backbone interact. energy: -1.228 local terms energy: -170.944360 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -47.263 flat angles C4'-P-C4' energy: -41.832 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -23.269 Dist. restrs. and SS energy: 0.519 (S_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: 56 Temperature: 1.350000 Total energy: -424.131353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.131353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.137785 (E_RNA) where: Base-Base interactions energy: -266.927 where: short stacking energy: -107.337 Base-Backbone interact. energy: 1.170 local terms energy: -159.380594 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -781.841334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.841334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.281609 (E_RNA) where: Base-Base interactions energy: -536.907 where: short stacking energy: -238.548 Base-Backbone interact. energy: -0.263 local terms energy: -245.112060 where: bonds (distance) C4'-P energy: -38.093 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -72.797 Dist. restrs. and SS energy: 0.440 (S_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: -791.722372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.722372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.798685 (E_RNA) where: Base-Base interactions energy: -535.880 where: short stacking energy: -226.357 Base-Backbone interact. energy: -1.009 local terms energy: -254.908821 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -59.021 flat angles P-C4'-P energy: -40.070 tors. eta vs tors. theta energy: -64.867 Dist. restrs. and SS energy: 0.076 (S_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: 57 Temperature: 1.000000 Total energy: -737.834296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.834296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.978272 (E_RNA) where: Base-Base interactions energy: -486.563 where: short stacking energy: -205.574 Base-Backbone interact. energy: -0.645 local terms energy: -250.770259 where: bonds (distance) C4'-P energy: -50.622 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -52.338 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 0.144 (S_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: 57 Temperature: 1.050000 Total energy: -708.352328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.352328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.991546 (E_RNA) where: Base-Base interactions energy: -478.775 where: short stacking energy: -218.009 Base-Backbone interact. energy: -0.076 local terms energy: -230.140240 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -72.768 Dist. restrs. and SS energy: 0.639 (S_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: 57 Temperature: 1.100000 Total energy: -669.784584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.784584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.192893 (E_RNA) where: Base-Base interactions energy: -454.104 where: short stacking energy: -197.351 Base-Backbone interact. energy: 1.241 local terms energy: -217.330257 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -607.760860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.760860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.926483 (E_RNA) where: Base-Base interactions energy: -412.301 where: short stacking energy: -171.410 Base-Backbone interact. energy: 0.964 local terms energy: -196.589723 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -52.990 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 0.166 (S_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: -521.470857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.470857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.475048 (E_RNA) where: Base-Base interactions energy: -321.294 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.982 local terms energy: -200.198376 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. 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: -488.020633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.020633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.426694 (E_RNA) where: Base-Base interactions energy: -301.004 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.419 local terms energy: -187.004568 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -40.245 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -28.935 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. 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: -450.823402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.823402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.690653 (E_RNA) where: Base-Base interactions energy: -295.558 where: short stacking energy: -126.911 Base-Backbone interact. energy: 0.634 local terms energy: -156.767234 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.867 (S_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: 57 Temperature: 1.350000 Total energy: -405.092436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.092436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.773476 (E_RNA) where: Base-Base interactions energy: -266.317 where: short stacking energy: -108.069 Base-Backbone interact. energy: 2.025 local terms energy: -144.481190 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -19.569 Dist. restrs. and SS energy: 3.681 (S_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: 58 Temperature: 0.900000 Total energy: -757.672571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.672571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.454981 (E_RNA) where: Base-Base interactions energy: -508.649 where: short stacking energy: -212.669 Base-Backbone interact. energy: -0.763 local terms energy: -249.043192 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -52.826 flat angles P-C4'-P energy: -41.547 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -765.455939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.455939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.509092 (E_RNA) where: Base-Base interactions energy: -511.440 where: short stacking energy: -223.997 Base-Backbone interact. energy: 0.029 local terms energy: -254.098819 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -75.074 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -711.677620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.677620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.857624 (E_RNA) where: Base-Base interactions energy: -478.262 where: short stacking energy: -221.395 Base-Backbone interact. energy: -0.108 local terms energy: -233.487814 where: bonds (distance) C4'-P energy: -49.076 bonds (distance) P-C4' energy: -32.742 flat angles C4'-P-C4' energy: -55.050 flat angles P-C4'-P energy: -28.751 tors. eta vs tors. theta energy: -67.869 Dist. restrs. and SS energy: 0.180 (S_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: 58 Temperature: 1.050000 Total energy: -736.693434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.693434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.805036 (E_RNA) where: Base-Base interactions energy: -504.566 where: short stacking energy: -227.914 Base-Backbone interact. energy: 2.175 local terms energy: -234.414640 where: bonds (distance) C4'-P energy: -37.504 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -49.768 flat angles P-C4'-P energy: -28.625 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: 0.112 (S_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: 58 Temperature: 1.100000 Total energy: -676.605550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.605550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.830239 (E_RNA) where: Base-Base interactions energy: -455.175 where: short stacking energy: -186.094 Base-Backbone interact. energy: -0.895 local terms energy: -220.760200 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -43.788 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -57.259 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -624.247314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.247314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.568488 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -184.375 Base-Backbone interact. energy: -0.364 local terms energy: -199.265639 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -46.573 flat angles C4'-P-C4' energy: -39.240 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -54.370 Dist. restrs. and SS energy: 0.321 (S_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: -525.536801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.157354 (E_RNA) where: Base-Base interactions energy: -329.334 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.847 local terms energy: -195.976557 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -45.097 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. 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: -483.022563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.022563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.572496 (E_RNA) where: Base-Base interactions energy: -294.436 where: short stacking energy: -135.368 Base-Backbone interact. energy: -1.380 local terms energy: -187.757034 where: bonds (distance) C4'-P energy: -38.327 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -39.553 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.550 (S_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: 58 Temperature: 1.300000 Total energy: -444.288748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.288748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.368513 (E_RNA) where: Base-Base interactions energy: -303.729 where: short stacking energy: -128.769 Base-Backbone interact. energy: -0.058 local terms energy: -140.582124 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -435.457276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.457276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.240563 (E_RNA) where: Base-Base interactions energy: -278.533 where: short stacking energy: -117.735 Base-Backbone interact. energy: 0.812 local terms energy: -158.519379 where: bonds (distance) C4'-P energy: -48.975 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.783 (S_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: 59 Temperature: 0.900000 Total energy: -767.177458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.177458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.750667 (E_RNA) where: Base-Base interactions energy: -520.952 where: short stacking energy: -228.108 Base-Backbone interact. energy: -0.165 local terms energy: -249.633682 where: bonds (distance) C4'-P energy: -47.961 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -37.776 tors. eta vs tors. theta energy: -65.017 Dist. restrs. and SS energy: 3.573 (S_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: 59 Temperature: 0.950000 Total energy: -737.436221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.436221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.831495 (E_RNA) where: Base-Base interactions energy: -494.270 where: short stacking energy: -235.144 Base-Backbone interact. energy: -0.612 local terms energy: -242.948866 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -41.177 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -763.215105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.215105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.419998 (E_RNA) where: Base-Base interactions energy: -516.072 where: short stacking energy: -221.445 Base-Backbone interact. energy: 0.810 local terms energy: -248.157997 where: bonds (distance) C4'-P energy: -48.209 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -74.482 Dist. restrs. and SS energy: 0.205 (S_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: 59 Temperature: 1.050000 Total energy: -730.264594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.264594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.484208 (E_RNA) where: Base-Base interactions energy: -492.662 where: short stacking energy: -226.356 Base-Backbone interact. energy: -1.049 local terms energy: -236.772812 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -71.259 Dist. restrs. and SS energy: 0.220 (S_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: 59 Temperature: 1.100000 Total energy: -674.675568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.675568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.092410 (E_RNA) where: Base-Base interactions energy: -445.471 where: short stacking energy: -195.012 Base-Backbone interact. energy: -0.827 local terms energy: -228.794264 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -50.582 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -59.965 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -602.705190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.705190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.939256 (E_RNA) where: Base-Base interactions energy: -383.258 where: short stacking energy: -173.275 Base-Backbone interact. energy: -0.357 local terms energy: -219.324084 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -51.960 Dist. restrs. and SS energy: 0.234 (S_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: 59 Temperature: 1.200000 Total energy: -531.392421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.392421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.455413 (E_RNA) where: Base-Base interactions energy: -338.900 where: short stacking energy: -148.583 Base-Backbone interact. energy: -2.120 local terms energy: -190.435595 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.063 (S_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: 59 Temperature: 1.250000 Total energy: -467.471754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.471754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.152346 (E_RNA) where: Base-Base interactions energy: -290.792 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.334 local terms energy: -177.026654 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -49.012 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -20.367 Dist. restrs. and SS energy: 0.681 (S_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: 59 Temperature: 1.300000 Total energy: -446.656008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.656008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.821234 (E_RNA) where: Base-Base interactions energy: -277.393 where: short stacking energy: -112.500 Base-Backbone interact. energy: -0.805 local terms energy: -168.622337 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -39.650 flat angles C4'-P-C4' energy: -38.757 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -432.788068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.788068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.599464 (E_RNA) where: Base-Base interactions energy: -247.851 where: short stacking energy: -111.912 Base-Backbone interact. energy: -0.782 local terms energy: -184.967199 where: bonds (distance) C4'-P energy: -51.362 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -29.370 Dist. restrs. and SS energy: 0.811 (S_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: 60 Temperature: 0.900000 Total energy: -773.528336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.528336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.348796 (E_RNA) where: Base-Base interactions energy: -537.279 where: short stacking energy: -231.493 Base-Backbone interact. energy: 1.411 local terms energy: -243.480562 where: bonds (distance) C4'-P energy: -39.019 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: 5.820 (S_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: 60 Temperature: 0.950000 Total energy: -756.906674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.906674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.173259 (E_RNA) where: Base-Base interactions energy: -502.500 where: short stacking energy: -237.323 Base-Backbone interact. energy: -0.228 local terms energy: -254.445118 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -46.729 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -71.286 Dist. restrs. and SS energy: 0.267 (S_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: 60 Temperature: 1.000000 Total energy: -728.527098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.527098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.699990 (E_RNA) where: Base-Base interactions energy: -496.938 where: short stacking energy: -213.467 Base-Backbone interact. energy: 0.115 local terms energy: -231.877134 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -751.792398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.792398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.878506 (E_RNA) where: Base-Base interactions energy: -512.030 where: short stacking energy: -234.221 Base-Backbone interact. energy: -0.027 local terms energy: -239.821825 where: bonds (distance) C4'-P energy: -36.343 bonds (distance) P-C4' energy: -47.353 flat angles C4'-P-C4' energy: -46.251 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -78.768 Dist. restrs. and SS energy: 0.086 (S_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: 60 Temperature: 1.100000 Total energy: -679.759559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.759559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.055929 (E_RNA) where: Base-Base interactions energy: -456.548 where: short stacking energy: -196.303 Base-Backbone interact. energy: -1.344 local terms energy: -222.163330 where: bonds (distance) C4'-P energy: -42.450 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -62.700 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -609.777301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.777301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.365780 (E_RNA) where: Base-Base interactions energy: -407.609 where: short stacking energy: -178.233 Base-Backbone interact. energy: 3.771 local terms energy: -206.528717 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -41.608 flat angles C4'-P-C4' energy: -53.086 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 0.588 (S_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: 60 Temperature: 1.200000 Total energy: -531.634863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.634863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.885497 (E_RNA) where: Base-Base interactions energy: -344.407 where: short stacking energy: -156.026 Base-Backbone interact. energy: 0.751 local terms energy: -189.229061 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -33.706 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -31.008 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 1.251 (S_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: 60 Temperature: 1.250000 Total energy: -472.203920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.203920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.174769 (E_RNA) where: Base-Base interactions energy: -300.600 where: short stacking energy: -120.252 Base-Backbone interact. energy: 0.401 local terms energy: -172.975702 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -444.674311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.674311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.683889 (E_RNA) where: Base-Base interactions energy: -289.652 where: short stacking energy: -132.026 Base-Backbone interact. energy: 0.306 local terms energy: -156.338188 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -37.029 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -476.059130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.059130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.401809 (E_RNA) where: Base-Base interactions energy: -292.779 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.444 local terms energy: -183.178415 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -40.351 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 0.343 (S_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: 61 Temperature: 0.900000 Total energy: -776.349495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.349495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.721060 (E_RNA) where: Base-Base interactions energy: -519.688 where: short stacking energy: -220.134 Base-Backbone interact. energy: -0.384 local terms energy: -260.649650 where: bonds (distance) C4'-P energy: -48.828 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -54.234 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 4.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -775.820742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.820742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.951555 (E_RNA) where: Base-Base interactions energy: -519.651 where: short stacking energy: -229.694 Base-Backbone interact. energy: -0.954 local terms energy: -255.346006 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -78.217 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. 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: -724.395106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.395106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.235355 (E_RNA) where: Base-Base interactions energy: -482.860 where: short stacking energy: -222.550 Base-Backbone interact. energy: -0.730 local terms energy: -241.645640 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -71.506 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -736.480759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.480759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.879880 (E_RNA) where: Base-Base interactions energy: -501.658 where: short stacking energy: -218.403 Base-Backbone interact. energy: -0.486 local terms energy: -234.735631 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -37.319 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -67.258 Dist. restrs. and SS energy: 0.399 (S_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: 61 Temperature: 1.100000 Total energy: -682.975423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.975423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.156105 (E_RNA) where: Base-Base interactions energy: -448.563 where: short stacking energy: -210.551 Base-Backbone interact. energy: -1.442 local terms energy: -233.151967 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -48.487 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -67.670 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -583.233369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.233369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721197 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -165.103 Base-Backbone interact. energy: 1.087 local terms energy: -188.809085 where: bonds (distance) C4'-P energy: -37.359 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -46.391 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.488 (S_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: -504.442552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.442552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.838408 (E_RNA) where: Base-Base interactions energy: -318.401 where: short stacking energy: -129.782 Base-Backbone interact. energy: -0.582 local terms energy: -185.855527 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -485.340197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.340197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.476136 (E_RNA) where: Base-Base interactions energy: -296.482 where: short stacking energy: -133.909 Base-Backbone interact. energy: -0.445 local terms energy: -189.549774 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 1.136 (S_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: 61 Temperature: 1.300000 Total energy: -480.369864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.369864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.480874 (E_RNA) where: Base-Base interactions energy: -303.610 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.397 local terms energy: -176.474183 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -40.079 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -442.727218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.727218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.214405 (E_RNA) where: Base-Base interactions energy: -291.477 where: short stacking energy: -131.651 Base-Backbone interact. energy: -0.331 local terms energy: -151.405625 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -794.807288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.807288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.551635 (E_RNA) where: Base-Base interactions energy: -534.858 where: short stacking energy: -248.797 Base-Backbone interact. energy: -0.330 local terms energy: -260.364357 where: bonds (distance) C4'-P energy: -50.335 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -78.567 Dist. restrs. and SS energy: 0.744 (S_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: -761.815031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.815031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.713447 (E_RNA) where: Base-Base interactions energy: -520.889 where: short stacking energy: -218.061 Base-Backbone interact. energy: -0.208 local terms energy: -244.616881 where: bonds (distance) C4'-P energy: -42.894 bonds (distance) P-C4' energy: -52.942 flat angles C4'-P-C4' energy: -53.743 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -68.904 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -767.656973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.656973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.743783 (E_RNA) where: Base-Base interactions energy: -518.907 where: short stacking energy: -222.469 Base-Backbone interact. energy: -0.522 local terms energy: -248.315095 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -37.975 tors. eta vs tors. theta energy: -66.927 Dist. restrs. and SS energy: 0.087 (S_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: 62 Temperature: 1.050000 Total energy: -717.371716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.371716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.592350 (E_RNA) where: Base-Base interactions energy: -478.064 where: short stacking energy: -213.592 Base-Backbone interact. energy: -0.633 local terms energy: -238.896094 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -46.106 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -59.428 Dist. restrs. and SS energy: 0.221 (S_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: 62 Temperature: 1.100000 Total energy: -667.183859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.183859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.381023 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -180.591 Base-Backbone interact. energy: -0.477 local terms energy: -223.212307 where: bonds (distance) C4'-P energy: -47.613 bonds (distance) P-C4' energy: -35.363 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -55.999 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -586.755875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.755875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.262350 (E_RNA) where: Base-Base interactions energy: -396.889 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.301 local terms energy: -190.072784 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -36.337 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -53.766 Dist. restrs. and SS energy: 0.506 (S_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: -491.641419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.641419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.762387 (E_RNA) where: Base-Base interactions energy: -300.271 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.896 local terms energy: -192.595501 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -496.115215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.115215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.664311 (E_RNA) where: Base-Base interactions energy: -318.555 where: short stacking energy: -137.358 Base-Backbone interact. energy: -2.036 local terms energy: -176.073222 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.549 (S_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: 62 Temperature: 1.300000 Total energy: -432.491208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.491208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.244674 (E_RNA) where: Base-Base interactions energy: -283.492 where: short stacking energy: -122.094 Base-Backbone interact. energy: -1.533 local terms energy: -148.219253 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 0.753 (S_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: 62 Temperature: 1.350000 Total energy: -447.274587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.274587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.532117 (E_RNA) where: Base-Base interactions energy: -271.751 where: short stacking energy: -118.957 Base-Backbone interact. energy: -1.362 local terms energy: -175.418351 where: bonds (distance) C4'-P energy: -36.214 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -29.433 tors. eta vs tors. theta energy: -29.118 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -790.249459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.249459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.547525 (E_RNA) where: Base-Base interactions energy: -520.613 where: short stacking energy: -239.414 Base-Backbone interact. energy: -0.747 local terms energy: -269.187286 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -56.869 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -80.532 Dist. restrs. and SS energy: 0.298 (S_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: -760.324034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.324034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.475884 (E_RNA) where: Base-Base interactions energy: -517.522 where: short stacking energy: -221.577 Base-Backbone interact. energy: 0.099 local terms energy: -247.052870 where: bonds (distance) C4'-P energy: -48.591 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -734.735111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.735111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.979872 (E_RNA) where: Base-Base interactions energy: -491.702 where: short stacking energy: -212.613 Base-Backbone interact. energy: -0.398 local terms energy: -242.879976 where: bonds (distance) C4'-P energy: -43.456 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -64.023 Dist. restrs. and SS energy: 0.245 (S_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: 63 Temperature: 1.050000 Total energy: -723.652401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.652401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.757027 (E_RNA) where: Base-Base interactions energy: -478.179 where: short stacking energy: -221.550 Base-Backbone interact. energy: 2.300 local terms energy: -247.878739 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -77.261 Dist. restrs. and SS energy: 0.105 (S_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: 63 Temperature: 1.100000 Total energy: -655.685011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.685011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.565495 (E_RNA) where: Base-Base interactions energy: -447.692 where: short stacking energy: -190.898 Base-Backbone interact. energy: -0.336 local terms energy: -208.537150 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -36.986 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -568.649821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.649821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912530 (E_RNA) where: Base-Base interactions energy: -375.003 where: short stacking energy: -172.567 Base-Backbone interact. energy: -0.864 local terms energy: -193.045539 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -44.347 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -516.758656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.758656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.047333 (E_RNA) where: Base-Base interactions energy: -325.704 where: short stacking energy: -145.236 Base-Backbone interact. energy: 0.310 local terms energy: -191.653448 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -47.450 flat angles C4'-P-C4' energy: -39.124 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.289 (S_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: 63 Temperature: 1.250000 Total energy: -483.342989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.342989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284272 (E_RNA) where: Base-Base interactions energy: -306.888 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.317 local terms energy: -177.079661 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -455.477745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.477745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.361429 (E_RNA) where: Base-Base interactions energy: -278.979 where: short stacking energy: -116.007 Base-Backbone interact. energy: 1.148 local terms energy: -178.530845 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -22.588 Dist. restrs. and SS energy: 0.884 (S_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: 63 Temperature: 1.350000 Total energy: -429.251593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.251593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.577575 (E_RNA) where: Base-Base interactions energy: -278.724 where: short stacking energy: -122.523 Base-Backbone interact. energy: -1.322 local terms energy: -151.531998 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -34.681 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -798.100402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.100402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.643380 (E_RNA) where: Base-Base interactions energy: -534.722 where: short stacking energy: -241.277 Base-Backbone interact. energy: -0.256 local terms energy: -263.665376 where: bonds (distance) C4'-P energy: -42.657 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -56.950 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -76.928 Dist. restrs. and SS energy: 0.543 (S_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: -761.306260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.306260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.243455 (E_RNA) where: Base-Base interactions energy: -503.599 where: short stacking energy: -213.358 Base-Backbone interact. energy: -0.660 local terms energy: -257.983949 where: bonds (distance) C4'-P energy: -48.188 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -51.589 flat angles P-C4'-P energy: -39.733 tors. eta vs tors. theta energy: -66.964 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -743.199000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.199000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.639513 (E_RNA) where: Base-Base interactions energy: -511.167 where: short stacking energy: -227.107 Base-Backbone interact. energy: -0.760 local terms energy: -231.711849 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -33.801 tors. eta vs tors. theta energy: -63.789 Dist. restrs. and SS energy: 0.441 (S_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: 64 Temperature: 1.050000 Total energy: -716.177193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.177193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.507510 (E_RNA) where: Base-Base interactions energy: -482.006 where: short stacking energy: -214.314 Base-Backbone interact. energy: -0.091 local terms energy: -234.410911 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -44.629 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -72.311 Dist. restrs. and SS energy: 0.330 (S_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: 64 Temperature: 1.100000 Total energy: -662.878461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.878461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.186082 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -177.521 Base-Backbone interact. energy: -0.245 local terms energy: -230.343951 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -49.134 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -57.745 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -586.278928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.451608 (E_RNA) where: Base-Base interactions energy: -374.271 where: short stacking energy: -168.998 Base-Backbone interact. energy: 0.092 local terms energy: -212.272651 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.173 (S_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: 64 Temperature: 1.200000 Total energy: -533.295410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.295410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605436 (E_RNA) where: Base-Base interactions energy: -331.803 where: short stacking energy: -153.596 Base-Backbone interact. energy: 0.319 local terms energy: -202.122199 where: bonds (distance) C4'-P energy: -41.553 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.310 (S_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: 64 Temperature: 1.250000 Total energy: -492.064437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.064437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.352603 (E_RNA) where: Base-Base interactions energy: -316.671 where: short stacking energy: -131.988 Base-Backbone interact. energy: -0.380 local terms energy: -175.301799 where: bonds (distance) C4'-P energy: -41.471 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. 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: -446.361481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.361481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.883931 (E_RNA) where: Base-Base interactions energy: -280.012 where: short stacking energy: -123.263 Base-Backbone interact. energy: -0.398 local terms energy: -168.473903 where: bonds (distance) C4'-P energy: -32.052 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -436.271151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.271151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.013991 (E_RNA) where: Base-Base interactions energy: -275.318 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.321 local terms energy: -161.374389 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -40.175 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -791.457257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.457257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.677239 (E_RNA) where: Base-Base interactions energy: -532.712 where: short stacking energy: -225.533 Base-Backbone interact. energy: 0.538 local terms energy: -259.503687 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 0.220 (S_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: -751.002334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.002334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.175128 (E_RNA) where: Base-Base interactions energy: -505.848 where: short stacking energy: -212.157 Base-Backbone interact. energy: -0.390 local terms energy: -244.937097 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -70.302 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -760.878354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.878354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.647244 (E_RNA) where: Base-Base interactions energy: -505.602 where: short stacking energy: -212.450 Base-Backbone interact. energy: -1.065 local terms energy: -254.980625 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -53.277 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -73.928 Dist. restrs. and SS energy: 0.769 (S_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: 65 Temperature: 1.050000 Total energy: -712.389313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.389313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.634159 (E_RNA) where: Base-Base interactions energy: -474.992 where: short stacking energy: -220.874 Base-Backbone interact. energy: 1.326 local terms energy: -238.967650 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -45.279 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -71.725 Dist. restrs. and SS energy: 0.245 (S_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: 65 Temperature: 1.100000 Total energy: -680.798203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.798203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.530588 (E_RNA) where: Base-Base interactions energy: -457.285 where: short stacking energy: -193.734 Base-Backbone interact. energy: -0.254 local terms energy: -223.991577 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -39.632 flat angles C4'-P-C4' energy: -49.415 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -62.863 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -550.238458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.238458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.508972 (E_RNA) where: Base-Base interactions energy: -367.220 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.488 local terms energy: -182.801065 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -29.929 Dist. restrs. and SS energy: 0.271 (S_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: 65 Temperature: 1.200000 Total energy: -513.816854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.816854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.890243 (E_RNA) where: Base-Base interactions energy: -323.222 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.884 local terms energy: -189.784309 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -49.871 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. 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: -502.899352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.899352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329639 (E_RNA) where: Base-Base interactions energy: -334.871 where: short stacking energy: -143.342 Base-Backbone interact. energy: -0.953 local terms energy: -167.505500 where: bonds (distance) C4'-P energy: -35.035 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -45.249 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.430 (S_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: 65 Temperature: 1.300000 Total energy: -490.592706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.592706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.059393 (E_RNA) where: Base-Base interactions energy: -317.601 where: short stacking energy: -147.931 Base-Backbone interact. energy: 2.197 local terms energy: -175.655626 where: bonds (distance) C4'-P energy: -35.895 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -33.184 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -453.855486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.855486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.048617 (E_RNA) where: Base-Base interactions energy: -283.950 where: short stacking energy: -128.040 Base-Backbone interact. energy: -1.856 local terms energy: -168.241677 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -39.307 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 0.193 (S_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: -786.082720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.082720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.177956 (E_RNA) where: Base-Base interactions energy: -527.789 where: short stacking energy: -240.131 Base-Backbone interact. energy: -0.234 local terms energy: -258.155382 where: bonds (distance) C4'-P energy: -49.170 bonds (distance) P-C4' energy: -46.621 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -35.687 tors. eta vs tors. theta energy: -73.256 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -778.349261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.349261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.419090 (E_RNA) where: Base-Base interactions energy: -532.227 where: short stacking energy: -245.248 Base-Backbone interact. energy: -0.716 local terms energy: -245.475865 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -69.347 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -750.180901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.180901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.745425 (E_RNA) where: Base-Base interactions energy: -501.222 where: short stacking energy: -213.896 Base-Backbone interact. energy: -0.946 local terms energy: -248.577523 where: bonds (distance) C4'-P energy: -48.522 bonds (distance) P-C4' energy: -46.088 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 0.565 (S_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: -717.340397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.340397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.600723 (E_RNA) where: Base-Base interactions energy: -481.468 where: short stacking energy: -233.025 Base-Backbone interact. energy: -0.188 local terms energy: -235.944509 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -36.886 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -66.624 Dist. restrs. and SS energy: 0.260 (S_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: 66 Temperature: 1.100000 Total energy: -671.426192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.426192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.576589 (E_RNA) where: Base-Base interactions energy: -449.699 where: short stacking energy: -192.154 Base-Backbone interact. energy: 2.339 local terms energy: -224.216830 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -34.888 tors. eta vs tors. theta energy: -61.883 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -548.850713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.850713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.309014 (E_RNA) where: Base-Base interactions energy: -360.784 where: short stacking energy: -162.017 Base-Backbone interact. energy: -1.483 local terms energy: -187.042248 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -538.305409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.305409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.624755 (E_RNA) where: Base-Base interactions energy: -361.472 where: short stacking energy: -151.756 Base-Backbone interact. energy: 1.532 local terms energy: -183.684517 where: bonds (distance) C4'-P energy: -40.218 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -33.812 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -523.546077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.546077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.689551 (E_RNA) where: Base-Base interactions energy: -313.222 where: short stacking energy: -146.740 Base-Backbone interact. energy: 0.383 local terms energy: -212.850317 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -29.660 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 2.143 (S_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: 66 Temperature: 1.300000 Total energy: -472.403552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.403552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.648827 (E_RNA) where: Base-Base interactions energy: -291.086 where: short stacking energy: -121.941 Base-Backbone interact. energy: -0.554 local terms energy: -181.008863 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -39.829 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.245 (S_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: 66 Temperature: 1.350000 Total energy: -450.371448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.486694 (E_RNA) where: Base-Base interactions energy: -280.871 where: short stacking energy: -112.816 Base-Backbone interact. energy: -0.132 local terms energy: -169.483796 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -29.832 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.115 (S_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: -790.129884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.129884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.572410 (E_RNA) where: Base-Base interactions energy: -531.559 where: short stacking energy: -242.345 Base-Backbone interact. energy: 0.732 local terms energy: -259.744590 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -48.138 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -76.880 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -771.556641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.556641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.714530 (E_RNA) where: Base-Base interactions energy: -525.381 where: short stacking energy: -226.757 Base-Backbone interact. energy: 1.042 local terms energy: -247.375893 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -46.539 flat angles C4'-P-C4' energy: -52.614 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 0.158 (S_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: 67 Temperature: 1.000000 Total energy: -754.567894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.567894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.697501 (E_RNA) where: Base-Base interactions energy: -507.802 where: short stacking energy: -215.316 Base-Backbone interact. energy: -0.166 local terms energy: -246.730254 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -682.419675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.419675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.269808 (E_RNA) where: Base-Base interactions energy: -465.064 where: short stacking energy: -212.737 Base-Backbone interact. energy: 2.923 local terms energy: -224.128438 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -45.522 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 3.850 (S_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: 67 Temperature: 1.100000 Total energy: -694.015842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.015842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.082612 (E_RNA) where: Base-Base interactions energy: -476.015 where: short stacking energy: -215.091 Base-Backbone interact. energy: -0.028 local terms energy: -218.038895 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -542.629862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.629862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.881804 (E_RNA) where: Base-Base interactions energy: -356.983 where: short stacking energy: -144.901 Base-Backbone interact. energy: 3.624 local terms energy: -189.523182 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -51.693 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -526.767947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.767947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.472448 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.154 local terms energy: -173.792358 where: bonds (distance) C4'-P energy: -37.960 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.705 (S_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: 67 Temperature: 1.250000 Total energy: -496.915902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.915902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.124901 (E_RNA) where: Base-Base interactions energy: -316.723 where: short stacking energy: -139.527 Base-Backbone interact. energy: 1.917 local terms energy: -182.318798 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -42.337 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -480.775130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.775130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.673145 (E_RNA) where: Base-Base interactions energy: -309.552 where: short stacking energy: -130.051 Base-Backbone interact. energy: -1.593 local terms energy: -170.528276 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -36.338 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.898 (S_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: 67 Temperature: 1.350000 Total energy: -467.174503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.174503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.136453 (E_RNA) where: Base-Base interactions energy: -291.300 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.441 local terms energy: -176.394934 where: bonds (distance) C4'-P energy: -36.865 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.962 (S_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: -759.658346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.658346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.897710 (E_RNA) where: Base-Base interactions energy: -514.608 where: short stacking energy: -213.773 Base-Backbone interact. energy: -0.874 local terms energy: -244.415084 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -55.292 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -760.377591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.377591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.603641 (E_RNA) where: Base-Base interactions energy: -511.239 where: short stacking energy: -222.650 Base-Backbone interact. energy: 0.621 local terms energy: -249.985786 where: bonds (distance) C4'-P energy: -37.389 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -72.259 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -713.237160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.237160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.815172 (E_RNA) where: Base-Base interactions energy: -489.291 where: short stacking energy: -226.142 Base-Backbone interact. energy: -0.860 local terms energy: -226.663702 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -43.803 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -35.236 tors. eta vs tors. theta energy: -63.982 Dist. restrs. and SS energy: 3.578 (S_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: 68 Temperature: 1.050000 Total energy: -706.264784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.264784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.367038 (E_RNA) where: Base-Base interactions energy: -463.673 where: short stacking energy: -205.927 Base-Backbone interact. energy: -0.442 local terms energy: -242.252031 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -48.371 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -69.399 Dist. restrs. and SS energy: 0.102 (S_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: 68 Temperature: 1.100000 Total energy: -668.766017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.766017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.335747 (E_RNA) where: Base-Base interactions energy: -439.456 where: short stacking energy: -190.236 Base-Backbone interact. energy: 1.093 local terms energy: -230.972518 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -45.600 flat angles C4'-P-C4' energy: -49.176 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -60.397 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -540.340403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.340403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.445688 (E_RNA) where: Base-Base interactions energy: -359.387 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.173 local terms energy: -180.886129 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -35.031 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -538.479739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.479739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.791248 (E_RNA) where: Base-Base interactions energy: -362.802 where: short stacking energy: -146.980 Base-Backbone interact. energy: 0.504 local terms energy: -176.493294 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -42.300 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.312 (S_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: 68 Temperature: 1.250000 Total energy: -518.674370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.674370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.938337 (E_RNA) where: Base-Base interactions energy: -326.261 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.146 local terms energy: -192.531230 where: bonds (distance) C4'-P energy: -42.971 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.264 (S_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: 68 Temperature: 1.300000 Total energy: -480.345375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.345375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.564169 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -131.387 Base-Backbone interact. energy: -0.239 local terms energy: -173.967834 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -36.516 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -33.273 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -453.393640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.393640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.688554 (E_RNA) where: Base-Base interactions energy: -291.516 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.170 local terms energy: -162.002123 where: bonds (distance) C4'-P energy: -43.677 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -29.430 Dist. restrs. and SS energy: 0.295 (S_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: -761.933443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.933443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.287100 (E_RNA) where: Base-Base interactions energy: -508.448 where: short stacking energy: -230.762 Base-Backbone interact. energy: -0.957 local terms energy: -252.882426 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -67.194 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -778.406130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.406130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.609102 (E_RNA) where: Base-Base interactions energy: -527.174 where: short stacking energy: -226.470 Base-Backbone interact. energy: -0.024 local terms energy: -251.411760 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -49.991 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -71.551 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. 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: -722.658025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.658025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.909948 (E_RNA) where: Base-Base interactions energy: -485.549 where: short stacking energy: -225.704 Base-Backbone interact. energy: -1.675 local terms energy: -239.685385 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -43.780 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -67.617 Dist. restrs. and SS energy: 4.252 (S_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: 69 Temperature: 1.050000 Total energy: -718.821276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.821276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.149066 (E_RNA) where: Base-Base interactions energy: -495.493 where: short stacking energy: -221.535 Base-Backbone interact. energy: 0.022 local terms energy: -223.677231 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -69.382 Dist. restrs. and SS energy: 0.328 (S_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: 69 Temperature: 1.100000 Total energy: -684.407576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.407576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.761043 (E_RNA) where: Base-Base interactions energy: -461.145 where: short stacking energy: -214.001 Base-Backbone interact. energy: -0.464 local terms energy: -223.152211 where: bonds (distance) C4'-P energy: -38.278 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -60.782 Dist. restrs. and SS energy: 0.353 (S_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: 69 Temperature: 1.150000 Total energy: -529.966250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.966250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.378354 (E_RNA) where: Base-Base interactions energy: -346.826 where: short stacking energy: -155.440 Base-Backbone interact. energy: 0.395 local terms energy: -183.946862 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -50.086 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.412 (S_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: 69 Temperature: 1.200000 Total energy: -515.543248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.543248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.955616 (E_RNA) where: Base-Base interactions energy: -320.365 where: short stacking energy: -129.240 Base-Backbone interact. energy: -0.480 local terms energy: -195.110488 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -49.176 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.412 (S_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: 69 Temperature: 1.250000 Total energy: -504.997699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.997699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.300939 (E_RNA) where: Base-Base interactions energy: -307.523 where: short stacking energy: -142.651 Base-Backbone interact. energy: 1.501 local terms energy: -199.278598 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.303 (S_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: -479.919517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.919517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.557916 (E_RNA) where: Base-Base interactions energy: -313.402 where: short stacking energy: -142.042 Base-Backbone interact. energy: -1.054 local terms energy: -166.101128 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -420.590116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.590116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.197473 (E_RNA) where: Base-Base interactions energy: -258.375 where: short stacking energy: -101.559 Base-Backbone interact. energy: 1.515 local terms energy: -164.337336 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -778.305281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.305281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.381402 (E_RNA) where: Base-Base interactions energy: -515.471 where: short stacking energy: -225.752 Base-Backbone interact. energy: -0.159 local terms energy: -262.751055 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -55.803 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: 0.076 (S_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: 70 Temperature: 0.950000 Total energy: -745.542564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.542564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.740021 (E_RNA) where: Base-Base interactions energy: -507.618 where: short stacking energy: -216.492 Base-Backbone interact. energy: -0.162 local terms energy: -237.959800 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -60.881 Dist. restrs. and SS energy: 0.197 (S_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: 70 Temperature: 1.000000 Total energy: -741.864359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.864359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.967971 (E_RNA) where: Base-Base interactions energy: -503.386 where: short stacking energy: -221.516 Base-Backbone interact. energy: -0.214 local terms energy: -238.368239 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -68.122 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -708.335376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.335376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.974014 (E_RNA) where: Base-Base interactions energy: -475.634 where: short stacking energy: -215.384 Base-Backbone interact. energy: -0.462 local terms energy: -236.877714 where: bonds (distance) C4'-P energy: -40.492 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -49.952 flat angles P-C4'-P energy: -30.579 tors. eta vs tors. theta energy: -69.477 Dist. restrs. and SS energy: 4.639 (S_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: 70 Temperature: 1.100000 Total energy: -685.969906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.969906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.365421 (E_RNA) where: Base-Base interactions energy: -459.776 where: short stacking energy: -209.694 Base-Backbone interact. energy: -0.621 local terms energy: -225.967591 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -69.928 Dist. restrs. and SS energy: 0.396 (S_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: 70 Temperature: 1.150000 Total energy: -525.598782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.229299 (E_RNA) where: Base-Base interactions energy: -347.962 where: short stacking energy: -151.869 Base-Backbone interact. energy: -1.019 local terms energy: -177.248573 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.631 (S_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: 70 Temperature: 1.200000 Total energy: -503.471593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.471593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.031345 (E_RNA) where: Base-Base interactions energy: -322.491 where: short stacking energy: -146.114 Base-Backbone interact. energy: 2.190 local terms energy: -183.730551 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -34.807 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.560 (S_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: 70 Temperature: 1.250000 Total energy: -449.424227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.424227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.942693 (E_RNA) where: Base-Base interactions energy: -282.994 where: short stacking energy: -114.180 Base-Backbone interact. energy: -0.851 local terms energy: -166.097468 where: bonds (distance) C4'-P energy: -39.328 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -37.919 flat angles P-C4'-P energy: -29.831 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.518 (S_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: -500.834548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.834548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.948682 (E_RNA) where: Base-Base interactions energy: -325.906 where: short stacking energy: -151.862 Base-Backbone interact. energy: 0.181 local terms energy: -176.223157 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -32.999 flat angles C4'-P-C4' energy: -39.543 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -433.668679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.668679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.001240 (E_RNA) where: Base-Base interactions energy: -268.967 where: short stacking energy: -107.330 Base-Backbone interact. energy: 0.031 local terms energy: -166.065874 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -788.692382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.692382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.875201 (E_RNA) where: Base-Base interactions energy: -522.481 where: short stacking energy: -230.979 Base-Backbone interact. energy: -0.238 local terms energy: -266.156383 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -47.981 flat angles C4'-P-C4' energy: -56.645 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -76.285 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -765.552342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.552342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.592781 (E_RNA) where: Base-Base interactions energy: -504.567 where: short stacking energy: -217.643 Base-Backbone interact. energy: -2.424 local terms energy: -259.601459 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -45.321 tors. eta vs tors. theta energy: -71.882 Dist. restrs. and SS energy: 1.040 (S_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: 71 Temperature: 1.000000 Total energy: -732.010200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.010200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.309134 (E_RNA) where: Base-Base interactions energy: -483.086 where: short stacking energy: -190.246 Base-Backbone interact. energy: -0.315 local terms energy: -248.907729 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -52.051 flat angles C4'-P-C4' energy: -49.562 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -63.185 Dist. restrs. and SS energy: 0.299 (S_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: -720.775628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.775628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.969589 (E_RNA) where: Base-Base interactions energy: -478.435 where: short stacking energy: -215.881 Base-Backbone interact. energy: -0.129 local terms energy: -242.406548 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -73.565 Dist. restrs. and SS energy: 0.194 (S_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: 71 Temperature: 1.100000 Total energy: -703.625920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.625920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.433654 (E_RNA) where: Base-Base interactions energy: -467.212 where: short stacking energy: -198.402 Base-Backbone interact. energy: 0.233 local terms energy: -241.454225 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -61.859 Dist. restrs. and SS energy: 4.808 (S_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: 71 Temperature: 1.150000 Total energy: -544.338351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.338351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.676374 (E_RNA) where: Base-Base interactions energy: -350.688 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.883 local terms energy: -193.105364 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -35.614 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -37.142 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -523.412646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.412646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.696361 (E_RNA) where: Base-Base interactions energy: -346.183 where: short stacking energy: -142.084 Base-Backbone interact. energy: -0.042 local terms energy: -177.471095 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -37.064 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. 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: -508.957074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.957074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.748861 (E_RNA) where: Base-Base interactions energy: -312.595 where: short stacking energy: -145.785 Base-Backbone interact. energy: 0.280 local terms energy: -197.434065 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -44.340 flat angles C4'-P-C4' energy: -38.550 flat angles P-C4'-P energy: -38.393 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -454.904484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.904484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.047123 (E_RNA) where: Base-Base interactions energy: -293.343 where: short stacking energy: -128.484 Base-Backbone interact. energy: 0.265 local terms energy: -161.969348 where: bonds (distance) C4'-P energy: -46.313 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -446.784351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.784351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.983148 (E_RNA) where: Base-Base interactions energy: -302.189 where: short stacking energy: -133.649 Base-Backbone interact. energy: -0.714 local terms energy: -149.080348 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -795.654159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.654159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.720077 (E_RNA) where: Base-Base interactions energy: -538.122 where: short stacking energy: -243.690 Base-Backbone interact. energy: -0.039 local terms energy: -257.559171 where: bonds (distance) C4'-P energy: -37.479 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -41.072 tors. eta vs tors. theta energy: -75.932 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -752.652771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.652771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.824396 (E_RNA) where: Base-Base interactions energy: -522.452 where: short stacking energy: -234.289 Base-Backbone interact. energy: 0.363 local terms energy: -230.735323 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -50.196 flat angles P-C4'-P energy: -33.160 tors. eta vs tors. theta energy: -70.383 Dist. restrs. and SS energy: 0.172 (S_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: 72 Temperature: 1.000000 Total energy: -741.378790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.378790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.538768 (E_RNA) where: Base-Base interactions energy: -499.354 where: short stacking energy: -226.289 Base-Backbone interact. energy: -0.615 local terms energy: -241.569653 where: bonds (distance) C4'-P energy: -40.520 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -46.128 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -68.998 Dist. restrs. and SS energy: 0.160 (S_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: -694.170735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.170735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.543077 (E_RNA) where: Base-Base interactions energy: -470.060 where: short stacking energy: -209.625 Base-Backbone interact. energy: 4.277 local terms energy: -228.759870 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -36.968 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -65.335 Dist. restrs. and SS energy: 0.372 (S_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: 72 Temperature: 1.100000 Total energy: -676.329984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.329984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.493464 (E_RNA) where: Base-Base interactions energy: -453.656 where: short stacking energy: -193.704 Base-Backbone interact. energy: -0.225 local terms energy: -223.612789 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -41.686 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -69.795 Dist. restrs. and SS energy: 1.163 (S_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: 72 Temperature: 1.150000 Total energy: -563.785705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.785705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.029715 (E_RNA) where: Base-Base interactions energy: -367.116 where: short stacking energy: -170.570 Base-Backbone interact. energy: -1.435 local terms energy: -195.479407 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -532.539224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.539224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.720675 (E_RNA) where: Base-Base interactions energy: -345.326 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.408 local terms energy: -186.986729 where: bonds (distance) C4'-P energy: -36.643 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -38.155 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -513.263840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.263840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928049 (E_RNA) where: Base-Base interactions energy: -327.804 where: short stacking energy: -137.038 Base-Backbone interact. energy: 2.883 local terms energy: -189.007416 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -39.220 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -493.508648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.508648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.761209 (E_RNA) where: Base-Base interactions energy: -325.159 where: short stacking energy: -139.757 Base-Backbone interact. energy: -0.439 local terms energy: -168.162758 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. 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: -478.433462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.433462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.679619 (E_RNA) where: Base-Base interactions energy: -314.885 where: short stacking energy: -115.710 Base-Backbone interact. energy: 1.210 local terms energy: -165.004809 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -794.485443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.485443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.506765 (E_RNA) where: Base-Base interactions energy: -541.681 where: short stacking energy: -237.821 Base-Backbone interact. energy: -1.158 local terms energy: -251.667235 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -46.459 flat angles C4'-P-C4' energy: -54.596 flat angles P-C4'-P energy: -39.499 tors. eta vs tors. theta energy: -74.190 Dist. restrs. and SS energy: 0.021 (S_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: -754.775767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.775767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.959570 (E_RNA) where: Base-Base interactions energy: -496.921 where: short stacking energy: -228.502 Base-Backbone interact. energy: -0.006 local terms energy: -258.032336 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -76.827 Dist. restrs. and SS energy: 0.184 (S_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: 73 Temperature: 1.000000 Total energy: -746.391182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.391182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.603050 (E_RNA) where: Base-Base interactions energy: -509.836 where: short stacking energy: -220.184 Base-Backbone interact. energy: 0.063 local terms energy: -236.830100 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: 0.212 (S_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: -732.586919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.586919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.632456 (E_RNA) where: Base-Base interactions energy: -474.064 where: short stacking energy: -231.997 Base-Backbone interact. energy: -0.542 local terms energy: -258.026612 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -46.728 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -43.637 tors. eta vs tors. theta energy: -71.498 Dist. restrs. and SS energy: 0.046 (S_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: 73 Temperature: 1.100000 Total energy: -688.129318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.129318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.184028 (E_RNA) where: Base-Base interactions energy: -469.533 where: short stacking energy: -208.532 Base-Backbone interact. energy: -0.108 local terms energy: -218.543285 where: bonds (distance) C4'-P energy: -37.338 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -39.098 tors. eta vs tors. theta energy: -59.645 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -543.347714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.347714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.872459 (E_RNA) where: Base-Base interactions energy: -344.825 where: short stacking energy: -153.322 Base-Backbone interact. energy: -0.309 local terms energy: -198.738148 where: bonds (distance) C4'-P energy: -35.427 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -46.935 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -501.894688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.894688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.189610 (E_RNA) where: Base-Base interactions energy: -319.884 where: short stacking energy: -136.350 Base-Backbone interact. energy: 0.749 local terms energy: -183.054966 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -501.528284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.528284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.826922 (E_RNA) where: Base-Base interactions energy: -314.197 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.908 local terms energy: -186.721828 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -45.677 flat angles P-C4'-P energy: -30.287 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -484.623348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.623348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.171939 (E_RNA) where: Base-Base interactions energy: -321.481 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.788 local terms energy: -162.902454 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -40.620 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. 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: -482.776953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.776953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.283882 (E_RNA) where: Base-Base interactions energy: -319.029 where: short stacking energy: -136.097 Base-Backbone interact. energy: -0.647 local terms energy: -163.608733 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -38.041 flat angles C4'-P-C4' energy: -37.710 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -791.786076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.786076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.138823 (E_RNA) where: Base-Base interactions energy: -540.353 where: short stacking energy: -245.388 Base-Backbone interact. energy: 0.153 local terms energy: -251.938814 where: bonds (distance) C4'-P energy: -39.897 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -77.131 Dist. restrs. and SS energy: 0.353 (S_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: 74 Temperature: 0.950000 Total energy: -761.851255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.851255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.264454 (E_RNA) where: Base-Base interactions energy: -508.850 where: short stacking energy: -234.675 Base-Backbone interact. energy: -0.330 local terms energy: -253.084652 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -73.913 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -722.937842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.937842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.278555 (E_RNA) where: Base-Base interactions energy: -474.827 where: short stacking energy: -212.338 Base-Backbone interact. energy: 0.512 local terms energy: -248.964391 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -55.916 flat angles C4'-P-C4' energy: -49.964 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -63.379 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -729.970263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.970263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.074791 (E_RNA) where: Base-Base interactions energy: -491.284 where: short stacking energy: -208.804 Base-Backbone interact. energy: -0.485 local terms energy: -238.306503 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -67.039 Dist. restrs. and SS energy: 0.105 (S_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: 74 Temperature: 1.100000 Total energy: -699.195003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.195003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.314973 (E_RNA) where: Base-Base interactions energy: -463.641 where: short stacking energy: -206.670 Base-Backbone interact. energy: -0.708 local terms energy: -234.966044 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -53.400 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -66.533 Dist. restrs. and SS energy: 0.120 (S_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: 74 Temperature: 1.150000 Total energy: -554.825597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.825597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.072505 (E_RNA) where: Base-Base interactions energy: -346.365 where: short stacking energy: -155.316 Base-Backbone interact. energy: -3.305 local terms energy: -205.402749 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -42.490 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -504.372758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.372758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.678101 (E_RNA) where: Base-Base interactions energy: -299.504 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.838 local terms energy: -204.336381 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. 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: -525.575929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.575929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.744319 (E_RNA) where: Base-Base interactions energy: -343.721 where: short stacking energy: -175.234 Base-Backbone interact. energy: -0.489 local terms energy: -181.533896 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -43.838 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -503.636683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.636683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.294265 (E_RNA) where: Base-Base interactions energy: -317.412 where: short stacking energy: -135.916 Base-Backbone interact. energy: -1.569 local terms energy: -185.313327 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -41.265 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. 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: -449.975974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.975974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.702507 (E_RNA) where: Base-Base interactions energy: -286.949 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.954 local terms energy: -162.799190 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -776.860053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.860053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.897710 (E_RNA) where: Base-Base interactions energy: -522.529 where: short stacking energy: -239.169 Base-Backbone interact. energy: -0.604 local terms energy: -253.764302 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -35.816 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: 0.038 (S_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: 75 Temperature: 0.950000 Total energy: -736.744032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.744032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.847861 (E_RNA) where: Base-Base interactions energy: -491.463 where: short stacking energy: -228.265 Base-Backbone interact. energy: -0.730 local terms energy: -244.654657 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -70.202 Dist. restrs. and SS energy: 0.104 (S_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: 75 Temperature: 1.000000 Total energy: -745.776246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.776246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.937749 (E_RNA) where: Base-Base interactions energy: -498.800 where: short stacking energy: -202.585 Base-Backbone interact. energy: 0.036 local terms energy: -247.173020 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -41.794 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -700.969900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.969900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.393703 (E_RNA) where: Base-Base interactions energy: -465.583 where: short stacking energy: -209.951 Base-Backbone interact. energy: -0.383 local terms energy: -235.427860 where: bonds (distance) C4'-P energy: -48.019 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -32.167 tors. eta vs tors. theta energy: -62.058 Dist. restrs. and SS energy: 0.424 (S_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: 75 Temperature: 1.100000 Total energy: -709.556109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.556109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.719012 (E_RNA) where: Base-Base interactions energy: -489.572 where: short stacking energy: -199.540 Base-Backbone interact. energy: -0.191 local terms energy: -219.955668 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -61.805 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -576.742056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.742056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.602220 (E_RNA) where: Base-Base interactions energy: -369.981 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.272 local terms energy: -207.348618 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -49.363 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.860 (S_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: 75 Temperature: 1.200000 Total energy: -519.074970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.074970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.310100 (E_RNA) where: Base-Base interactions energy: -322.439 where: short stacking energy: -127.419 Base-Backbone interact. energy: -1.990 local terms energy: -194.880487 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -48.007 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -492.939892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.939892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.477290 (E_RNA) where: Base-Base interactions energy: -309.113 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.908 local terms energy: -183.455652 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.537 (S_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: 75 Temperature: 1.300000 Total energy: -485.395807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.395807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.960831 (E_RNA) where: Base-Base interactions energy: -305.772 where: short stacking energy: -140.639 Base-Backbone interact. energy: -0.275 local terms energy: -180.914391 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -38.785 flat angles C4'-P-C4' energy: -40.554 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. 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: -464.351711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.351711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.683672 (E_RNA) where: Base-Base interactions energy: -276.833 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.383 local terms energy: -187.467927 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -48.115 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -779.810735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.810735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.898806 (E_RNA) where: Base-Base interactions energy: -513.326 where: short stacking energy: -222.285 Base-Backbone interact. energy: -0.115 local terms energy: -266.457599 where: bonds (distance) C4'-P energy: -51.482 bonds (distance) P-C4' energy: -50.330 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -42.545 tors. eta vs tors. theta energy: -71.485 Dist. restrs. and SS energy: 0.088 (S_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: 76 Temperature: 0.950000 Total energy: -736.524405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.524405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.646216 (E_RNA) where: Base-Base interactions energy: -484.613 where: short stacking energy: -218.607 Base-Backbone interact. energy: -0.147 local terms energy: -251.886469 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -69.041 Dist. restrs. and SS energy: 0.122 (S_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: 76 Temperature: 1.000000 Total energy: -763.589490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.589490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.962167 (E_RNA) where: Base-Base interactions energy: -517.445 where: short stacking energy: -229.269 Base-Backbone interact. energy: 0.434 local terms energy: -246.951155 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -73.542 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -702.073381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.073381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.333018 (E_RNA) where: Base-Base interactions energy: -465.189 where: short stacking energy: -215.416 Base-Backbone interact. energy: -0.261 local terms energy: -236.883393 where: bonds (distance) C4'-P energy: -42.042 bonds (distance) P-C4' energy: -51.951 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -62.114 Dist. restrs. and SS energy: 0.260 (S_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: 76 Temperature: 1.100000 Total energy: -694.990136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.990136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.119722 (E_RNA) where: Base-Base interactions energy: -467.815 where: short stacking energy: -193.012 Base-Backbone interact. energy: -0.173 local terms energy: -227.132591 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -39.920 tors. eta vs tors. theta energy: -58.773 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -604.162903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.162903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.339197 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -183.522 Base-Backbone interact. energy: -0.413 local terms energy: -208.591899 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -50.321 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -54.313 Dist. restrs. and SS energy: 0.176 (S_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: 76 Temperature: 1.200000 Total energy: -536.866152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.866152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.234443 (E_RNA) where: Base-Base interactions energy: -346.176 where: short stacking energy: -164.514 Base-Backbone interact. energy: -0.637 local terms energy: -190.421439 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -39.616 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 0.368 (S_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: 76 Temperature: 1.250000 Total energy: -503.019589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.019589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.671157 (E_RNA) where: Base-Base interactions energy: -307.484 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.407 local terms energy: -195.780126 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -43.726 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -460.745766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.745766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.155945 (E_RNA) where: Base-Base interactions energy: -312.914 where: short stacking energy: -141.215 Base-Backbone interact. energy: -1.245 local terms energy: -146.996263 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -32.932 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -464.436919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.436919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.846972 (E_RNA) where: Base-Base interactions energy: -294.160 where: short stacking energy: -129.152 Base-Backbone interact. energy: -0.683 local terms energy: -173.004244 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -39.795 flat angles C4'-P-C4' energy: -39.713 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -27.572 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -779.415084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.415084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.136298 (E_RNA) where: Base-Base interactions energy: -509.071 where: short stacking energy: -233.609 Base-Backbone interact. energy: 0.204 local terms energy: -271.268745 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -54.674 flat angles C4'-P-C4' energy: -57.692 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -75.470 Dist. restrs. and SS energy: 0.721 (S_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: 77 Temperature: 0.950000 Total energy: -750.110441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.110441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.291322 (E_RNA) where: Base-Base interactions energy: -492.020 where: short stacking energy: -228.496 Base-Backbone interact. energy: -0.631 local terms energy: -257.640546 where: bonds (distance) C4'-P energy: -35.576 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: 0.181 (S_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: 77 Temperature: 1.000000 Total energy: -746.962308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.962308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.404677 (E_RNA) where: Base-Base interactions energy: -496.077 where: short stacking energy: -216.340 Base-Backbone interact. energy: 0.077 local terms energy: -251.405024 where: bonds (distance) C4'-P energy: -46.574 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -73.097 Dist. restrs. and SS energy: 0.442 (S_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: 77 Temperature: 1.050000 Total energy: -726.896326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.896326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.395374 (E_RNA) where: Base-Base interactions energy: -490.916 where: short stacking energy: -206.386 Base-Backbone interact. energy: -0.944 local terms energy: -235.534774 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -67.572 Dist. restrs. and SS energy: 0.499 (S_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: 77 Temperature: 1.100000 Total energy: -671.700514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.700514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.435018 (E_RNA) where: Base-Base interactions energy: -456.865 where: short stacking energy: -208.326 Base-Backbone interact. energy: -0.239 local terms energy: -215.330694 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -45.019 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -66.580 Dist. restrs. and SS energy: 0.735 (S_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: -576.497734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.497734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.653300 (E_RNA) where: Base-Base interactions energy: -379.328 where: short stacking energy: -171.426 Base-Backbone interact. energy: -0.387 local terms energy: -196.938355 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -576.232773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.232773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.333897 (E_RNA) where: Base-Base interactions energy: -362.543 where: short stacking energy: -158.569 Base-Backbone interact. energy: 0.720 local terms energy: -214.510775 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -53.161 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.101 (S_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: 77 Temperature: 1.250000 Total energy: -489.432075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.432075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.173618 (E_RNA) where: Base-Base interactions energy: -322.653 where: short stacking energy: -137.110 Base-Backbone interact. energy: -0.508 local terms energy: -167.012941 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -35.943 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -444.852672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.852672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.726494 (E_RNA) where: Base-Base interactions energy: -299.982 where: short stacking energy: -132.423 Base-Backbone interact. energy: 1.941 local terms energy: -147.685810 where: bonds (distance) C4'-P energy: -33.291 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -40.843 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -461.282509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.282509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.488971 (E_RNA) where: Base-Base interactions energy: -284.665 where: short stacking energy: -121.541 Base-Backbone interact. energy: -0.686 local terms energy: -176.138238 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -42.255 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -782.125782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.125782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.320226 (E_RNA) where: Base-Base interactions energy: -517.874 where: short stacking energy: -232.898 Base-Backbone interact. energy: -0.556 local terms energy: -263.890341 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -54.740 flat angles C4'-P-C4' energy: -54.127 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -75.024 Dist. restrs. and SS energy: 0.194 (S_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: 78 Temperature: 0.950000 Total energy: -740.201988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.201988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.306303 (E_RNA) where: Base-Base interactions energy: -482.805 where: short stacking energy: -222.359 Base-Backbone interact. energy: -0.532 local terms energy: -256.969077 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -77.774 Dist. restrs. and SS energy: 0.104 (S_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: 78 Temperature: 1.000000 Total energy: -749.202650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.202650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.648345 (E_RNA) where: Base-Base interactions energy: -512.690 where: short stacking energy: -214.664 Base-Backbone interact. energy: -0.291 local terms energy: -236.667892 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -41.899 flat angles C4'-P-C4' energy: -46.158 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -67.661 Dist. restrs. and SS energy: 0.446 (S_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: 78 Temperature: 1.050000 Total energy: -725.010959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.010959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.474458 (E_RNA) where: Base-Base interactions energy: -485.945 where: short stacking energy: -203.310 Base-Backbone interact. energy: -0.145 local terms energy: -239.384436 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: 0.463 (S_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: 78 Temperature: 1.100000 Total energy: -599.428938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.428938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.578994 (E_RNA) where: Base-Base interactions energy: -400.280 where: short stacking energy: -177.112 Base-Backbone interact. energy: -1.417 local terms energy: -197.882505 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -40.304 flat angles C4'-P-C4' energy: -45.968 flat angles P-C4'-P energy: -31.007 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -652.182224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.182224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.759410 (E_RNA) where: Base-Base interactions energy: -440.078 where: short stacking energy: -198.675 Base-Backbone interact. energy: 0.380 local terms energy: -213.061743 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -56.374 Dist. restrs. and SS energy: 0.577 (S_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: 78 Temperature: 1.200000 Total energy: -548.745603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.745603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389629 (E_RNA) where: Base-Base interactions energy: -352.175 where: short stacking energy: -172.395 Base-Backbone interact. energy: 0.334 local terms energy: -197.548728 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -536.450644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.450644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.203098 (E_RNA) where: Base-Base interactions energy: -352.494 where: short stacking energy: -150.018 Base-Backbone interact. energy: -0.023 local terms energy: -184.686308 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -33.370 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -485.433431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.433431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.503650 (E_RNA) where: Base-Base interactions energy: -320.407 where: short stacking energy: -138.228 Base-Backbone interact. energy: 0.153 local terms energy: -170.249862 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. 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: -433.725971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.725971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.217740 (E_RNA) where: Base-Base interactions energy: -289.367 where: short stacking energy: -126.131 Base-Backbone interact. energy: -0.684 local terms energy: -144.167159 where: bonds (distance) C4'-P energy: -34.187 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -21.780 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -801.040288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.040288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.143060 (E_RNA) where: Base-Base interactions energy: -523.815 where: short stacking energy: -236.020 Base-Backbone interact. energy: -0.758 local terms energy: -276.569853 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -53.601 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -41.154 tors. eta vs tors. theta energy: -74.963 Dist. restrs. and SS energy: 0.103 (S_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: -769.608655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.608655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.807756 (E_RNA) where: Base-Base interactions energy: -513.235 where: short stacking energy: -223.667 Base-Backbone interact. energy: -0.730 local terms energy: -255.842708 where: bonds (distance) C4'-P energy: -49.977 bonds (distance) P-C4' energy: -53.844 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -67.415 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. 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: -731.940930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.940930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.053596 (E_RNA) where: Base-Base interactions energy: -477.398 where: short stacking energy: -217.569 Base-Backbone interact. energy: -0.126 local terms energy: -254.528999 where: bonds (distance) C4'-P energy: -40.736 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -52.790 flat angles P-C4'-P energy: -38.073 tors. eta vs tors. theta energy: -77.134 Dist. restrs. and SS energy: 0.113 (S_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: 79 Temperature: 1.050000 Total energy: -731.985029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.985029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.299123 (E_RNA) where: Base-Base interactions energy: -488.554 where: short stacking energy: -216.362 Base-Backbone interact. energy: -0.258 local terms energy: -243.486737 where: bonds (distance) C4'-P energy: -44.199 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -48.446 flat angles P-C4'-P energy: -37.785 tors. eta vs tors. theta energy: -67.428 Dist. restrs. and SS energy: 0.314 (S_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: 79 Temperature: 1.100000 Total energy: -610.814476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.814476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.954330 (E_RNA) where: Base-Base interactions energy: -382.712 where: short stacking energy: -185.762 Base-Backbone interact. energy: -0.084 local terms energy: -228.158456 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -64.242 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -648.516138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.516138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.778394 (E_RNA) where: Base-Base interactions energy: -442.592 where: short stacking energy: -198.739 Base-Backbone interact. energy: -0.568 local terms energy: -205.618024 where: bonds (distance) C4'-P energy: -34.646 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -60.510 Dist. restrs. and SS energy: 0.262 (S_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: 79 Temperature: 1.200000 Total energy: -525.706123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.706123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.767377 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -164.618 Base-Backbone interact. energy: 1.192 local terms energy: -173.557752 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. 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: -513.804078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.804078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.413934 (E_RNA) where: Base-Base interactions energy: -328.347 where: short stacking energy: -148.181 Base-Backbone interact. energy: 1.584 local terms energy: -187.651339 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. 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: -486.463501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.463501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.634805 (E_RNA) where: Base-Base interactions energy: -303.877 where: short stacking energy: -126.110 Base-Backbone interact. energy: 0.165 local terms energy: -183.922107 where: bonds (distance) C4'-P energy: -37.178 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -31.546 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. 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: -424.472338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.472338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.094497 (E_RNA) where: Base-Base interactions energy: -261.436 where: short stacking energy: -115.036 Base-Backbone interact. energy: 0.367 local terms energy: -165.025136 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -30.328 Dist. restrs. and SS energy: 1.622 (S_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: -795.228921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.228921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.456112 (E_RNA) where: Base-Base interactions energy: -536.539 where: short stacking energy: -235.721 Base-Backbone interact. energy: -0.926 local terms energy: -257.991311 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -80.325 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -763.254050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.254050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.425901 (E_RNA) where: Base-Base interactions energy: -513.770 where: short stacking energy: -223.476 Base-Backbone interact. energy: -0.074 local terms energy: -249.581935 where: bonds (distance) C4'-P energy: -44.471 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -71.628 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. 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: -738.088559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.088559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.420385 (E_RNA) where: Base-Base interactions energy: -480.837 where: short stacking energy: -229.830 Base-Backbone interact. energy: -0.326 local terms energy: -257.256751 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -55.342 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -71.616 Dist. restrs. and SS energy: 0.332 (S_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: 80 Temperature: 1.050000 Total energy: -714.209766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.209766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.399053 (E_RNA) where: Base-Base interactions energy: -476.205 where: short stacking energy: -209.242 Base-Backbone interact. energy: -0.729 local terms energy: -237.464695 where: bonds (distance) C4'-P energy: -42.429 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -28.942 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: 0.189 (S_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: 80 Temperature: 1.100000 Total energy: -558.548759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.548759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.034039 (E_RNA) where: Base-Base interactions energy: -367.756 where: short stacking energy: -167.353 Base-Backbone interact. energy: 0.619 local terms energy: -191.897374 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -631.105316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.105316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.495802 (E_RNA) where: Base-Base interactions energy: -424.991 where: short stacking energy: -173.149 Base-Backbone interact. energy: -1.509 local terms energy: -204.995168 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -35.633 flat angles C4'-P-C4' energy: -46.637 flat angles P-C4'-P energy: -30.588 tors. eta vs tors. theta energy: -56.338 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -541.169894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.169894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.591864 (E_RNA) where: Base-Base interactions energy: -341.876 where: short stacking energy: -148.911 Base-Backbone interact. energy: 0.210 local terms energy: -199.926062 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -47.455 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 0.422 (S_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: 80 Temperature: 1.250000 Total energy: -477.391951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.391951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.026778 (E_RNA) where: Base-Base interactions energy: -312.275 where: short stacking energy: -140.378 Base-Backbone interact. energy: -0.297 local terms energy: -165.455112 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. 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: -482.146668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.146668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.385632 (E_RNA) where: Base-Base interactions energy: -297.740 where: short stacking energy: -124.355 Base-Backbone interact. energy: 1.029 local terms energy: -185.673932 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. 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: -406.698392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.698392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.392617 (E_RNA) where: Base-Base interactions energy: -262.400 where: short stacking energy: -99.093 Base-Backbone interact. energy: -0.705 local terms energy: -145.287644 where: bonds (distance) C4'-P energy: -36.462 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 1.694 (S_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: -785.660774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.660774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.841508 (E_RNA) where: Base-Base interactions energy: -527.315 where: short stacking energy: -234.196 Base-Backbone interact. energy: -0.755 local terms energy: -257.771095 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -56.591 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -76.082 Dist. restrs. and SS energy: 0.181 (S_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: -734.569593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.569593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.820099 (E_RNA) where: Base-Base interactions energy: -486.186 where: short stacking energy: -228.362 Base-Backbone interact. energy: -0.097 local terms energy: -248.537135 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -50.533 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -751.603648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.603648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.949763 (E_RNA) where: Base-Base interactions energy: -511.402 where: short stacking energy: -228.403 Base-Backbone interact. energy: -0.135 local terms energy: -240.412730 where: bonds (distance) C4'-P energy: -53.563 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -71.277 Dist. restrs. and SS energy: 0.346 (S_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: 81 Temperature: 1.050000 Total energy: -709.303538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.303538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.883823 (E_RNA) where: Base-Base interactions energy: -476.060 where: short stacking energy: -186.574 Base-Backbone interact. energy: -0.163 local terms energy: -233.660892 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -54.136 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -60.427 Dist. restrs. and SS energy: 0.580 (S_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: 81 Temperature: 1.100000 Total energy: -592.027094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.027094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.312887 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -195.330 Base-Backbone interact. energy: -0.273 local terms energy: -215.309300 where: bonds (distance) C4'-P energy: -40.629 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -58.429 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -643.933515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.933515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.357400 (E_RNA) where: Base-Base interactions energy: -441.777 where: short stacking energy: -194.878 Base-Backbone interact. energy: 2.928 local terms energy: -205.508609 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -60.375 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -529.120758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.120758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.484320 (E_RNA) where: Base-Base interactions energy: -348.814 where: short stacking energy: -136.040 Base-Backbone interact. energy: 0.146 local terms energy: -180.815360 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -511.965236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.965236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.120208 (E_RNA) where: Base-Base interactions energy: -324.571 where: short stacking energy: -137.376 Base-Backbone interact. energy: -2.159 local terms energy: -189.389801 where: bonds (distance) C4'-P energy: -42.237 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 4.155 (S_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: 81 Temperature: 1.300000 Total energy: -410.433886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.433886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.168661 (E_RNA) where: Base-Base interactions energy: -258.220 where: short stacking energy: -103.638 Base-Backbone interact. energy: 2.350 local terms energy: -155.299034 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -46.195 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. 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: -429.455632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.455632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.942570 (E_RNA) where: Base-Base interactions energy: -267.179 where: short stacking energy: -115.801 Base-Backbone interact. energy: 1.666 local terms energy: -165.429901 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -36.238 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -22.327 Dist. restrs. and SS energy: 1.487 (S_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: -775.651397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.651397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.781035 (E_RNA) where: Base-Base interactions energy: -523.251 where: short stacking energy: -207.360 Base-Backbone interact. energy: -0.510 local terms energy: -252.019672 where: bonds (distance) C4'-P energy: -52.057 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -68.553 Dist. restrs. and SS energy: 0.130 (S_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: -735.979979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.979979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.214433 (E_RNA) where: Base-Base interactions energy: -485.098 where: short stacking energy: -224.991 Base-Backbone interact. energy: -0.804 local terms energy: -250.313295 where: bonds (distance) C4'-P energy: -42.236 bonds (distance) P-C4' energy: -53.248 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -70.187 Dist. restrs. and SS energy: 0.234 (S_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: 82 Temperature: 1.000000 Total energy: -729.852622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.852622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.102708 (E_RNA) where: Base-Base interactions energy: -491.909 where: short stacking energy: -200.614 Base-Backbone interact. energy: -0.487 local terms energy: -237.706118 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -67.663 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. 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: -720.315236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.315236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.821336 (E_RNA) where: Base-Base interactions energy: -483.879 where: short stacking energy: -215.099 Base-Backbone interact. energy: -0.144 local terms energy: -236.798130 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -66.488 Dist. restrs. and SS energy: 0.506 (S_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: 82 Temperature: 1.100000 Total energy: -652.358168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.358168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.019425 (E_RNA) where: Base-Base interactions energy: -438.251 where: short stacking energy: -193.174 Base-Backbone interact. energy: -0.318 local terms energy: -214.450713 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -63.277 Dist. restrs. and SS energy: 0.661 (S_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: -570.174886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.174886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.010678 (E_RNA) where: Base-Base interactions energy: -387.930 where: short stacking energy: -156.312 Base-Backbone interact. energy: -0.590 local terms energy: -186.490028 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -523.990877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.990877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.268800 (E_RNA) where: Base-Base interactions energy: -337.720 where: short stacking energy: -147.550 Base-Backbone interact. energy: -0.703 local terms energy: -185.846107 where: bonds (distance) C4'-P energy: -45.688 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. 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: -535.595979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.595979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.736284 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -150.078 Base-Backbone interact. energy: -0.945 local terms energy: -180.102860 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -38.090 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.140 (S_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: 82 Temperature: 1.300000 Total energy: -439.247893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.247893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.521078 (E_RNA) where: Base-Base interactions energy: -294.903 where: short stacking energy: -122.977 Base-Backbone interact. energy: 6.546 local terms energy: -151.164319 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. 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: -414.042249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.042249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.575158 (E_RNA) where: Base-Base interactions energy: -253.856 where: short stacking energy: -103.360 Base-Backbone interact. energy: -0.605 local terms energy: -160.114443 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -40.242 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.533 (S_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: -770.296515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.296515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.481109 (E_RNA) where: Base-Base interactions energy: -509.627 where: short stacking energy: -215.025 Base-Backbone interact. energy: -0.174 local terms energy: -260.679519 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -69.527 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -778.188761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.188761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.748547 (E_RNA) where: Base-Base interactions energy: -525.342 where: short stacking energy: -238.499 Base-Backbone interact. energy: 0.939 local terms energy: -254.345554 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -72.462 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -711.573724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.573724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.001620 (E_RNA) where: Base-Base interactions energy: -472.424 where: short stacking energy: -215.564 Base-Backbone interact. energy: -0.202 local terms energy: -239.375742 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -47.427 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -69.027 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. 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: -723.847650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.847650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.655232 (E_RNA) where: Base-Base interactions energy: -489.143 where: short stacking energy: -205.181 Base-Backbone interact. energy: 1.931 local terms energy: -237.443607 where: bonds (distance) C4'-P energy: -39.685 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -49.243 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: 0.808 (S_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: 83 Temperature: 1.100000 Total energy: -643.458363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.458363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.752757 (E_RNA) where: Base-Base interactions energy: -428.124 where: short stacking energy: -182.029 Base-Backbone interact. energy: -0.482 local terms energy: -215.146058 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.294 (S_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: -550.509830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.509830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.753129 (E_RNA) where: Base-Base interactions energy: -334.122 where: short stacking energy: -165.507 Base-Backbone interact. energy: -1.287 local terms energy: -215.344365 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -44.556 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -524.151913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.151913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.444967 (E_RNA) where: Base-Base interactions energy: -331.155 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.912 local terms energy: -192.377552 where: bonds (distance) C4'-P energy: -33.993 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -46.837 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. 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: -467.259484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.259484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.687266 (E_RNA) where: Base-Base interactions energy: -287.879 where: short stacking energy: -146.916 Base-Backbone interact. energy: -0.269 local terms energy: -179.539282 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -38.614 flat angles C4'-P-C4' energy: -44.914 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.428 (S_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: 83 Temperature: 1.300000 Total energy: -455.757924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.757924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.356140 (E_RNA) where: Base-Base interactions energy: -270.129 where: short stacking energy: -114.657 Base-Backbone interact. energy: -1.238 local terms energy: -184.988928 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -27.549 tors. eta vs tors. theta energy: -21.422 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. 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: -453.457352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.457352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.417869 (E_RNA) where: Base-Base interactions energy: -304.457 where: short stacking energy: -129.299 Base-Backbone interact. energy: 3.559 local terms energy: -155.519906 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -22.348 Dist. restrs. and SS energy: 2.961 (S_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: -774.541198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.541198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.697680 (E_RNA) where: Base-Base interactions energy: -525.114 where: short stacking energy: -241.964 Base-Backbone interact. energy: -2.133 local terms energy: -247.450938 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -770.468364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.468364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.756121 (E_RNA) where: Base-Base interactions energy: -523.736 where: short stacking energy: -232.084 Base-Backbone interact. energy: -0.283 local terms energy: -246.737579 where: bonds (distance) C4'-P energy: -42.690 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -74.052 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -740.313058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.313058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.609670 (E_RNA) where: Base-Base interactions energy: -491.590 where: short stacking energy: -244.611 Base-Backbone interact. energy: -0.029 local terms energy: -248.991050 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -44.582 flat angles C4'-P-C4' energy: -54.080 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -73.175 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. 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: -698.622949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.622949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.222986 (E_RNA) where: Base-Base interactions energy: -482.030 where: short stacking energy: -226.478 Base-Backbone interact. energy: -0.763 local terms energy: -216.430337 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -48.726 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -64.745 Dist. restrs. and SS energy: 0.600 (S_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: 84 Temperature: 1.100000 Total energy: -632.277223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.277223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.232242 (E_RNA) where: Base-Base interactions energy: -414.818 where: short stacking energy: -184.895 Base-Backbone interact. energy: 1.447 local terms energy: -219.861214 where: bonds (distance) C4'-P energy: -46.750 bonds (distance) P-C4' energy: -46.765 flat angles C4'-P-C4' energy: -43.363 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 0.955 (S_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: -563.027604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.027604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.786866 (E_RNA) where: Base-Base interactions energy: -357.876 where: short stacking energy: -161.525 Base-Backbone interact. energy: -1.728 local terms energy: -204.183396 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -52.678 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -45.428 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -520.391416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.391416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.027284 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -153.632 Base-Backbone interact. energy: 1.930 local terms energy: -200.241310 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -476.057856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.057856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.734912 (E_RNA) where: Base-Base interactions energy: -299.527 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.154 local terms energy: -177.054500 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -41.742 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -438.782142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.782142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.500285 (E_RNA) where: Base-Base interactions energy: -284.086 where: short stacking energy: -108.989 Base-Backbone interact. energy: -1.728 local terms energy: -153.685678 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -18.447 Dist. restrs. and SS energy: 0.718 (S_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: 84 Temperature: 1.350000 Total energy: -427.873163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.873163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.645599 (E_RNA) where: Base-Base interactions energy: -282.056 where: short stacking energy: -125.557 Base-Backbone interact. energy: -0.390 local terms energy: -146.198983 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -33.766 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.772 (S_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: -783.277688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.277688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.357969 (E_RNA) where: Base-Base interactions energy: -527.878 where: short stacking energy: -224.462 Base-Backbone interact. energy: -0.241 local terms energy: -255.238292 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -55.253 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -73.096 Dist. restrs. and SS energy: 0.080 (S_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: -760.876980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.876980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.876980 (E_RNA) where: Base-Base interactions energy: -503.436 where: short stacking energy: -244.671 Base-Backbone interact. energy: -0.265 local terms energy: -257.175203 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -42.139 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -735.293179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.293179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.418743 (E_RNA) where: Base-Base interactions energy: -494.550 where: short stacking energy: -217.371 Base-Backbone interact. energy: -0.219 local terms energy: -240.649713 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -36.034 tors. eta vs tors. theta energy: -67.918 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -729.758109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.758109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.824911 (E_RNA) where: Base-Base interactions energy: -510.411 where: short stacking energy: -218.272 Base-Backbone interact. energy: -0.467 local terms energy: -218.946650 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -66.606 Dist. restrs. and SS energy: 0.067 (S_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: 85 Temperature: 1.100000 Total energy: -680.224184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.224184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.607878 (E_RNA) where: Base-Base interactions energy: -468.148 where: short stacking energy: -195.792 Base-Backbone interact. energy: -1.046 local terms energy: -211.413486 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -63.592 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -542.363957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.932610 (E_RNA) where: Base-Base interactions energy: -346.139 where: short stacking energy: -166.032 Base-Backbone interact. energy: 1.081 local terms energy: -197.875155 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -46.052 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -44.508 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -515.630020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.630020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.241745 (E_RNA) where: Base-Base interactions energy: -336.137 where: short stacking energy: -136.634 Base-Backbone interact. energy: -0.508 local terms energy: -179.596511 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -40.777 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.612 (S_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: 85 Temperature: 1.250000 Total energy: -468.955175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.955175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.435063 (E_RNA) where: Base-Base interactions energy: -297.789 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.830 local terms energy: -170.816399 where: bonds (distance) C4'-P energy: -43.618 bonds (distance) P-C4' energy: -34.784 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. 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: -500.272051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.272051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612189 (E_RNA) where: Base-Base interactions energy: -324.857 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.344 local terms energy: -175.410816 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -37.597 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -43.006 Dist. restrs. and SS energy: 0.340 (S_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: 85 Temperature: 1.350000 Total energy: -440.143185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.143185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.414786 (E_RNA) where: Base-Base interactions energy: -266.886 where: short stacking energy: -110.409 Base-Backbone interact. energy: -0.318 local terms energy: -173.211236 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -38.221 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.272 (S_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: -785.751049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.751049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.821317 (E_RNA) where: Base-Base interactions energy: -527.717 where: short stacking energy: -227.551 Base-Backbone interact. energy: -0.194 local terms energy: -257.910254 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -70.835 Dist. restrs. and SS energy: 0.070 (S_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: -752.482867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.482867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.685273 (E_RNA) where: Base-Base interactions energy: -501.032 where: short stacking energy: -233.523 Base-Backbone interact. energy: 0.139 local terms energy: -251.792338 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -36.241 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -728.120072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.120072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.312765 (E_RNA) where: Base-Base interactions energy: -494.551 where: short stacking energy: -232.839 Base-Backbone interact. energy: -0.059 local terms energy: -233.703337 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -74.986 Dist. restrs. and SS energy: 0.193 (S_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: 86 Temperature: 1.050000 Total energy: -727.423889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.423889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.529166 (E_RNA) where: Base-Base interactions energy: -502.464 where: short stacking energy: -213.419 Base-Backbone interact. energy: -0.222 local terms energy: -224.842968 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -66.383 Dist. restrs. and SS energy: 0.105 (S_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: 86 Temperature: 1.100000 Total energy: -697.288683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.288683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.479578 (E_RNA) where: Base-Base interactions energy: -462.525 where: short stacking energy: -196.291 Base-Backbone interact. energy: -0.728 local terms energy: -234.226471 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -60.791 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -536.616114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.616114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.988730 (E_RNA) where: Base-Base interactions energy: -328.989 where: short stacking energy: -155.700 Base-Backbone interact. energy: 0.284 local terms energy: -208.284240 where: bonds (distance) C4'-P energy: -39.012 bonds (distance) P-C4' energy: -50.298 flat angles C4'-P-C4' energy: -49.438 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -39.912 Dist. restrs. and SS energy: 0.373 (S_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: 86 Temperature: 1.200000 Total energy: -515.873035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.873035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.206428 (E_RNA) where: Base-Base interactions energy: -315.011 where: short stacking energy: -140.699 Base-Backbone interact. energy: -0.283 local terms energy: -202.912506 where: bonds (distance) C4'-P energy: -50.187 bonds (distance) P-C4' energy: -42.801 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -533.130715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.130715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.476224 (E_RNA) where: Base-Base interactions energy: -327.943 where: short stacking energy: -135.658 Base-Backbone interact. energy: 0.569 local terms energy: -206.102549 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.346 (S_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: 86 Temperature: 1.300000 Total energy: -471.944306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.944306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.288158 (E_RNA) where: Base-Base interactions energy: -302.240 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.489 local terms energy: -169.559592 where: bonds (distance) C4'-P energy: -38.584 bonds (distance) P-C4' energy: -32.591 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -446.537144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.537144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.909504 (E_RNA) where: Base-Base interactions energy: -280.950 where: short stacking energy: -118.093 Base-Backbone interact. energy: -0.887 local terms energy: -165.072750 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -40.626 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 0.372 (S_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: -758.109167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.109167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.562257 (E_RNA) where: Base-Base interactions energy: -510.705 where: short stacking energy: -221.608 Base-Backbone interact. energy: -0.883 local terms energy: -246.974155 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -41.921 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: 0.453 (S_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: 87 Temperature: 0.950000 Total energy: -741.555571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.555571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.591335 (E_RNA) where: Base-Base interactions energy: -506.537 where: short stacking energy: -228.414 Base-Backbone interact. energy: 0.776 local terms energy: -235.830490 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -72.961 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -733.643833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.643833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.185457 (E_RNA) where: Base-Base interactions energy: -487.598 where: short stacking energy: -223.205 Base-Backbone interact. energy: -1.988 local terms energy: -244.598939 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -51.206 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -71.598 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -721.762744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.762744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.275462 (E_RNA) where: Base-Base interactions energy: -467.449 where: short stacking energy: -213.178 Base-Backbone interact. energy: -0.506 local terms energy: -254.320321 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -55.879 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: 0.513 (S_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: 87 Temperature: 1.100000 Total energy: -723.166817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.166817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.397990 (E_RNA) where: Base-Base interactions energy: -487.273 where: short stacking energy: -203.191 Base-Backbone interact. energy: 0.571 local terms energy: -236.696385 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -63.580 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -511.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.806445 (E_RNA) where: Base-Base interactions energy: -329.396 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.824 local terms energy: -183.586351 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 2.739 (S_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: 87 Temperature: 1.200000 Total energy: -485.544918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.544918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.054206 (E_RNA) where: Base-Base interactions energy: -332.547 where: short stacking energy: -134.297 Base-Backbone interact. energy: 1.311 local terms energy: -156.818180 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -547.129350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.129350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.235439 (E_RNA) where: Base-Base interactions energy: -348.742 where: short stacking energy: -147.190 Base-Backbone interact. energy: 0.087 local terms energy: -198.580072 where: bonds (distance) C4'-P energy: -37.985 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -26.637 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 0.106 (S_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: 87 Temperature: 1.300000 Total energy: -459.503280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.503280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.860344 (E_RNA) where: Base-Base interactions energy: -283.180 where: short stacking energy: -124.900 Base-Backbone interact. energy: 4.518 local terms energy: -181.198401 where: bonds (distance) C4'-P energy: -36.106 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -457.940172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.940172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.770911 (E_RNA) where: Base-Base interactions energy: -268.775 where: short stacking energy: -115.849 Base-Backbone interact. energy: 1.461 local terms energy: -192.457306 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -764.286707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.286707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.360319 (E_RNA) where: Base-Base interactions energy: -510.525 where: short stacking energy: -243.916 Base-Backbone interact. energy: -0.090 local terms energy: -253.744725 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -50.241 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -71.828 Dist. restrs. and SS energy: 0.074 (S_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: 88 Temperature: 0.950000 Total energy: -765.067494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.067494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.378610 (E_RNA) where: Base-Base interactions energy: -521.688 where: short stacking energy: -213.204 Base-Backbone interact. energy: -1.216 local terms energy: -242.474249 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -63.569 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -736.086879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.086879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.166288 (E_RNA) where: Base-Base interactions energy: -494.358 where: short stacking energy: -229.747 Base-Backbone interact. energy: 1.694 local terms energy: -243.502602 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -47.649 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -76.222 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. 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: -722.950368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.950368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.644215 (E_RNA) where: Base-Base interactions energy: -479.030 where: short stacking energy: -199.138 Base-Backbone interact. energy: -0.030 local terms energy: -244.584737 where: bonds (distance) C4'-P energy: -48.458 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -67.370 Dist. restrs. and SS energy: 0.694 (S_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: 88 Temperature: 1.100000 Total energy: -720.252443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.252443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.790913 (E_RNA) where: Base-Base interactions energy: -482.402 where: short stacking energy: -222.534 Base-Backbone interact. energy: -0.256 local terms energy: -238.132952 where: bonds (distance) C4'-P energy: -37.424 bonds (distance) P-C4' energy: -48.788 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -67.128 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -530.791719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.791719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.932721 (E_RNA) where: Base-Base interactions energy: -328.863 where: short stacking energy: -150.406 Base-Backbone interact. energy: -0.323 local terms energy: -201.746754 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -36.688 flat angles P-C4'-P energy: -36.432 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.141 (S_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: -555.803663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.028104 (E_RNA) where: Base-Base interactions energy: -369.259 where: short stacking energy: -158.777 Base-Backbone interact. energy: 0.023 local terms energy: -186.791801 where: bonds (distance) C4'-P energy: -38.938 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -42.508 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.224 (S_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: 88 Temperature: 1.250000 Total energy: -476.160952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.160952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.287181 (E_RNA) where: Base-Base interactions energy: -309.157 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.461 local terms energy: -166.669271 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -39.899 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. 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: -470.735553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.735553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.820419 (E_RNA) where: Base-Base interactions energy: -279.352 where: short stacking energy: -118.760 Base-Backbone interact. energy: -2.424 local terms energy: -190.044400 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 1.085 (S_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: 88 Temperature: 1.350000 Total energy: -452.448404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.448404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.992994 (E_RNA) where: Base-Base interactions energy: -284.854 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.024 local terms energy: -172.115286 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -36.309 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -762.351634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.351634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.479566 (E_RNA) where: Base-Base interactions energy: -510.431 where: short stacking energy: -225.004 Base-Backbone interact. energy: -0.666 local terms energy: -251.383253 where: bonds (distance) C4'-P energy: -39.092 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -57.721 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: 0.128 (S_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: 89 Temperature: 0.950000 Total energy: -775.184598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.184598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.372254 (E_RNA) where: Base-Base interactions energy: -521.142 where: short stacking energy: -212.666 Base-Backbone interact. energy: -0.453 local terms energy: -253.777252 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -53.889 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -65.943 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. 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: -721.994509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.994509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.434446 (E_RNA) where: Base-Base interactions energy: -480.609 where: short stacking energy: -212.043 Base-Backbone interact. energy: 1.810 local terms energy: -243.634980 where: bonds (distance) C4'-P energy: -46.393 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -68.430 Dist. restrs. and SS energy: 0.440 (S_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: 89 Temperature: 1.050000 Total energy: -736.247265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.247265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.430798 (E_RNA) where: Base-Base interactions energy: -495.510 where: short stacking energy: -229.548 Base-Backbone interact. energy: 1.155 local terms energy: -242.075811 where: bonds (distance) C4'-P energy: -36.898 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -52.762 flat angles P-C4'-P energy: -31.826 tors. eta vs tors. theta energy: -73.887 Dist. restrs. and SS energy: 0.184 (S_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: 89 Temperature: 1.100000 Total energy: -695.547662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.547662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.865440 (E_RNA) where: Base-Base interactions energy: -469.207 where: short stacking energy: -220.882 Base-Backbone interact. energy: -0.927 local terms energy: -225.731477 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -50.669 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -67.437 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -591.023432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.023432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.147325 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.970 local terms energy: -194.506062 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -43.003 flat angles C4'-P-C4' energy: -37.447 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -528.231977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.231977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.077626 (E_RNA) where: Base-Base interactions energy: -352.475 where: short stacking energy: -148.222 Base-Backbone interact. energy: 0.178 local terms energy: -176.780630 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -37.363 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -30.336 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.846 (S_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: 89 Temperature: 1.250000 Total energy: -497.371078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.371078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.215659 (E_RNA) where: Base-Base interactions energy: -320.327 where: short stacking energy: -153.557 Base-Backbone interact. energy: -1.279 local terms energy: -176.610585 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. 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: -488.376839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.376839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.829771 (E_RNA) where: Base-Base interactions energy: -299.916 where: short stacking energy: -139.449 Base-Backbone interact. energy: -1.193 local terms energy: -187.719980 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.453 (S_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: 89 Temperature: 1.350000 Total energy: -438.364443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.364443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.184292 (E_RNA) where: Base-Base interactions energy: -271.415 where: short stacking energy: -118.093 Base-Backbone interact. energy: -0.897 local terms energy: -166.872552 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.820 (S_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: -793.220041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.220041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.836190 (E_RNA) where: Base-Base interactions energy: -549.809 where: short stacking energy: -227.979 Base-Backbone interact. energy: -0.826 local terms energy: -243.201302 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -41.735 tors. eta vs tors. theta energy: -67.448 Dist. restrs. and SS energy: 0.616 (S_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: 90 Temperature: 0.950000 Total energy: -759.910938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.910938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.107253 (E_RNA) where: Base-Base interactions energy: -509.328 where: short stacking energy: -229.507 Base-Backbone interact. energy: -0.018 local terms energy: -250.760643 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: 0.196 (S_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: 90 Temperature: 1.000000 Total energy: -749.827851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.827851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.142151 (E_RNA) where: Base-Base interactions energy: -508.211 where: short stacking energy: -223.532 Base-Backbone interact. energy: 0.742 local terms energy: -242.673156 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -49.150 flat angles C4'-P-C4' energy: -49.061 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 0.314 (S_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: -693.123950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.123950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.350113 (E_RNA) where: Base-Base interactions energy: -461.312 where: short stacking energy: -215.435 Base-Backbone interact. energy: 2.558 local terms energy: -234.595571 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -57.086 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -67.278 Dist. restrs. and SS energy: 0.226 (S_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: 90 Temperature: 1.100000 Total energy: -643.475006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.475006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.582406 (E_RNA) where: Base-Base interactions energy: -427.309 where: short stacking energy: -189.417 Base-Backbone interact. energy: -1.839 local terms energy: -214.434446 where: bonds (distance) C4'-P energy: -36.703 bonds (distance) P-C4' energy: -40.983 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -56.163 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -598.883874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.883874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.334076 (E_RNA) where: Base-Base interactions energy: -399.112 where: short stacking energy: -165.563 Base-Backbone interact. energy: -1.334 local terms energy: -198.888815 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -546.853866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.853866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.450961 (E_RNA) where: Base-Base interactions energy: -352.387 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.319 local terms energy: -194.745380 where: bonds (distance) C4'-P energy: -49.766 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -46.908 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -476.434179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.434179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.661684 (E_RNA) where: Base-Base interactions energy: -317.185 where: short stacking energy: -125.457 Base-Backbone interact. energy: 0.518 local terms energy: -159.994584 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -41.674 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -21.494 Dist. restrs. and SS energy: 0.228 (S_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: 90 Temperature: 1.300000 Total energy: -451.814050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.814050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.192275 (E_RNA) where: Base-Base interactions energy: -273.331 where: short stacking energy: -127.917 Base-Backbone interact. energy: 1.364 local terms energy: -180.225261 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -43.580 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -31.812 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -458.712820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.712820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.968807 (E_RNA) where: Base-Base interactions energy: -294.441 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.334 local terms energy: -165.193359 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 1.256 (S_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: -778.099552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.099552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.523410 (E_RNA) where: Base-Base interactions energy: -540.353 where: short stacking energy: -216.555 Base-Backbone interact. energy: -0.439 local terms energy: -237.730685 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -37.717 tors. eta vs tors. theta energy: -56.574 Dist. restrs. and SS energy: 0.424 (S_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: 91 Temperature: 0.950000 Total energy: -765.009903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.009903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.107177 (E_RNA) where: Base-Base interactions energy: -523.719 where: short stacking energy: -219.180 Base-Backbone interact. energy: -0.690 local terms energy: -240.698514 where: bonds (distance) C4'-P energy: -47.319 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -62.785 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -779.118393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.118393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.330654 (E_RNA) where: Base-Base interactions energy: -524.575 where: short stacking energy: -233.807 Base-Backbone interact. energy: -0.479 local terms energy: -254.276382 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -41.362 tors. eta vs tors. theta energy: -75.835 Dist. restrs. and SS energy: 0.212 (S_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: -711.682119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.682119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.754022 (E_RNA) where: Base-Base interactions energy: -471.802 where: short stacking energy: -218.439 Base-Backbone interact. energy: -0.051 local terms energy: -239.900691 where: bonds (distance) C4'-P energy: -38.979 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -56.847 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: 0.072 (S_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: 91 Temperature: 1.100000 Total energy: -696.746467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.746467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.860550 (E_RNA) where: Base-Base interactions energy: -470.439 where: short stacking energy: -204.851 Base-Backbone interact. energy: -0.551 local terms energy: -225.871278 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -33.019 tors. eta vs tors. theta energy: -69.636 Dist. restrs. and SS energy: 0.114 (S_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: 91 Temperature: 1.150000 Total energy: -608.885811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.885811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.135151 (E_RNA) where: Base-Base interactions energy: -402.335 where: short stacking energy: -171.970 Base-Backbone interact. energy: 0.992 local terms energy: -207.792789 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -51.917 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -552.479022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.750249 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.033 local terms energy: -190.288834 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -41.218 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.271 (S_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: 91 Temperature: 1.250000 Total energy: -544.512790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.512790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.134108 (E_RNA) where: Base-Base interactions energy: -370.740 where: short stacking energy: -140.265 Base-Backbone interact. energy: -2.120 local terms energy: -172.274740 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -32.609 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -36.731 Dist. restrs. and SS energy: 0.621 (S_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: 91 Temperature: 1.300000 Total energy: -470.071844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.071844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.217152 (E_RNA) where: Base-Base interactions energy: -288.772 where: short stacking energy: -133.098 Base-Backbone interact. energy: -0.675 local terms energy: -180.770535 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -457.161707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.161707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.494319 (E_RNA) where: Base-Base interactions energy: -287.623 where: short stacking energy: -142.933 Base-Backbone interact. energy: -0.224 local terms energy: -169.647137 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.333 (S_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: 92 Temperature: 0.900000 Total energy: -782.269598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.269598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.550171 (E_RNA) where: Base-Base interactions energy: -536.941 where: short stacking energy: -227.090 Base-Backbone interact. energy: -0.196 local terms energy: -245.413160 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -52.821 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -66.914 Dist. restrs. and SS energy: 0.281 (S_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: 92 Temperature: 0.950000 Total energy: -757.713173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.713173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.103369 (E_RNA) where: Base-Base interactions energy: -529.142 where: short stacking energy: -222.054 Base-Backbone interact. energy: -0.462 local terms energy: -228.499378 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -36.547 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -787.240031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.240031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.443251 (E_RNA) where: Base-Base interactions energy: -514.416 where: short stacking energy: -231.838 Base-Backbone interact. energy: 0.352 local terms energy: -273.379328 where: bonds (distance) C4'-P energy: -49.168 bonds (distance) P-C4' energy: -54.273 flat angles C4'-P-C4' energy: -52.419 flat angles P-C4'-P energy: -37.241 tors. eta vs tors. theta energy: -80.278 Dist. restrs. and SS energy: 0.203 (S_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: -720.260211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.260211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.460449 (E_RNA) where: Base-Base interactions energy: -483.456 where: short stacking energy: -199.202 Base-Backbone interact. energy: -0.293 local terms energy: -236.711870 where: bonds (distance) C4'-P energy: -48.047 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -70.893 Dist. restrs. and SS energy: 0.200 (S_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: 92 Temperature: 1.100000 Total energy: -699.090857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.090857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.090857 (E_RNA) where: Base-Base interactions energy: -462.370 where: short stacking energy: -216.628 Base-Backbone interact. energy: -1.569 local terms energy: -235.152023 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -622.648316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.648316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.322450 (E_RNA) where: Base-Base interactions energy: -423.402 where: short stacking energy: -160.002 Base-Backbone interact. energy: -1.018 local terms energy: -198.902107 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.674 (S_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: 92 Temperature: 1.200000 Total energy: -575.931758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.931758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283373 (E_RNA) where: Base-Base interactions energy: -377.698 where: short stacking energy: -149.982 Base-Backbone interact. energy: 0.619 local terms energy: -199.204921 where: bonds (distance) C4'-P energy: -39.055 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. 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: -551.470119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.470119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331826 (E_RNA) where: Base-Base interactions energy: -360.239 where: short stacking energy: -167.886 Base-Backbone interact. energy: 1.246 local terms energy: -193.338508 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. 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: -457.890991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.890991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.462203 (E_RNA) where: Base-Base interactions energy: -297.591 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.562 local terms energy: -161.308472 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 1.571 (S_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: 92 Temperature: 1.350000 Total energy: -454.829152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.829152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.174040 (E_RNA) where: Base-Base interactions energy: -294.774 where: short stacking energy: -136.923 Base-Backbone interact. energy: -1.380 local terms energy: -160.020305 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 1.345 (S_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: 93 Temperature: 0.900000 Total energy: -791.622544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.622544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.802093 (E_RNA) where: Base-Base interactions energy: -534.926 where: short stacking energy: -234.721 Base-Backbone interact. energy: -0.190 local terms energy: -256.685992 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -47.633 flat angles C4'-P-C4' energy: -56.309 flat angles P-C4'-P energy: -37.457 tors. eta vs tors. theta energy: -71.691 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -766.564962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.564962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.571653 (E_RNA) where: Base-Base interactions energy: -503.544 where: short stacking energy: -223.968 Base-Backbone interact. energy: 0.801 local terms energy: -263.828024 where: bonds (distance) C4'-P energy: -50.071 bonds (distance) P-C4' energy: -49.089 flat angles C4'-P-C4' energy: -52.321 flat angles P-C4'-P energy: -37.685 tors. eta vs tors. theta energy: -74.662 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -739.304463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.304463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.654252 (E_RNA) where: Base-Base interactions energy: -501.417 where: short stacking energy: -205.504 Base-Backbone interact. energy: -0.380 local terms energy: -237.857681 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -49.093 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -29.667 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -688.402808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.402808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.466568 (E_RNA) where: Base-Base interactions energy: -459.841 where: short stacking energy: -210.837 Base-Backbone interact. energy: -0.143 local terms energy: -228.482539 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -54.404 flat angles P-C4'-P energy: -31.354 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: 0.064 (S_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: 93 Temperature: 1.100000 Total energy: -710.377744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.377744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.588293 (E_RNA) where: Base-Base interactions energy: -481.849 where: short stacking energy: -200.616 Base-Backbone interact. energy: 2.038 local terms energy: -230.777101 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -47.105 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: 0.211 (S_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: 93 Temperature: 1.150000 Total energy: -679.888598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.888598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.362473 (E_RNA) where: Base-Base interactions energy: -454.381 where: short stacking energy: -198.271 Base-Backbone interact. energy: -0.364 local terms energy: -225.617840 where: bonds (distance) C4'-P energy: -42.167 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -57.993 Dist. restrs. and SS energy: 0.474 (S_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: 93 Temperature: 1.200000 Total energy: -547.501224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.501224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889851 (E_RNA) where: Base-Base interactions energy: -357.470 where: short stacking energy: -161.992 Base-Backbone interact. energy: -1.298 local terms energy: -189.121712 where: bonds (distance) C4'-P energy: -33.834 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -40.979 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -499.165265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.165265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.643069 (E_RNA) where: Base-Base interactions energy: -308.514 where: short stacking energy: -141.500 Base-Backbone interact. energy: -0.452 local terms energy: -191.677328 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -28.991 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 1.478 (S_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: 93 Temperature: 1.300000 Total energy: -488.124582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.124582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.661941 (E_RNA) where: Base-Base interactions energy: -311.255 where: short stacking energy: -123.226 Base-Backbone interact. energy: -1.336 local terms energy: -176.071408 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.537 (S_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: 93 Temperature: 1.350000 Total energy: -449.999136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.999136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.237410 (E_RNA) where: Base-Base interactions energy: -279.040 where: short stacking energy: -112.931 Base-Backbone interact. energy: 1.903 local terms energy: -174.099741 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -30.470 tors. eta vs tors. theta energy: -22.991 Dist. restrs. and SS energy: 1.238 (S_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: 94 Temperature: 0.900000 Total energy: -797.880243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.880243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.991572 (E_RNA) where: Base-Base interactions energy: -550.969 where: short stacking energy: -243.417 Base-Backbone interact. energy: -0.386 local terms energy: -246.636608 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -76.773 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -773.195035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.195035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.413154 (E_RNA) where: Base-Base interactions energy: -516.364 where: short stacking energy: -234.672 Base-Backbone interact. energy: -0.408 local terms energy: -256.640904 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -52.493 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -74.088 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -733.869828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.869828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.979528 (E_RNA) where: Base-Base interactions energy: -487.722 where: short stacking energy: -225.892 Base-Backbone interact. energy: -0.140 local terms energy: -246.117436 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -35.908 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -76.711 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -682.489203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.489203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.776594 (E_RNA) where: Base-Base interactions energy: -463.632 where: short stacking energy: -196.854 Base-Backbone interact. energy: -0.384 local terms energy: -218.760850 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -45.331 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -57.439 Dist. restrs. and SS energy: 0.287 (S_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: 94 Temperature: 1.100000 Total energy: -684.451196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.451196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.811416 (E_RNA) where: Base-Base interactions energy: -464.765 where: short stacking energy: -208.156 Base-Backbone interact. energy: -0.621 local terms energy: -219.425343 where: bonds (distance) C4'-P energy: -34.850 bonds (distance) P-C4' energy: -40.430 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -67.915 Dist. restrs. and SS energy: 0.360 (S_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: 94 Temperature: 1.150000 Total energy: -680.009981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.009981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.365973 (E_RNA) where: Base-Base interactions energy: -462.836 where: short stacking energy: -177.060 Base-Backbone interact. energy: -0.009 local terms energy: -217.521104 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 0.356 (S_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: 94 Temperature: 1.200000 Total energy: -562.607621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.607621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.694723 (E_RNA) where: Base-Base interactions energy: -368.355 where: short stacking energy: -158.533 Base-Backbone interact. energy: -3.091 local terms energy: -192.248775 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -36.094 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -519.602610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.602610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.091968 (E_RNA) where: Base-Base interactions energy: -323.674 where: short stacking energy: -146.612 Base-Backbone interact. energy: 0.629 local terms energy: -197.046688 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -47.582 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.489 (S_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: 94 Temperature: 1.300000 Total energy: -458.358138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.358138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.556310 (E_RNA) where: Base-Base interactions energy: -306.004 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.427 local terms energy: -152.125251 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -490.318651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.318651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718658 (E_RNA) where: Base-Base interactions energy: -317.406 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.630 local terms energy: -172.682635 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 0.400 (S_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: 95 Temperature: 0.900000 Total energy: -779.458741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.458741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.619788 (E_RNA) where: Base-Base interactions energy: -531.151 where: short stacking energy: -238.488 Base-Backbone interact. energy: -0.029 local terms energy: -248.439934 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -56.264 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -73.948 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -784.675545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.675545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.061828 (E_RNA) where: Base-Base interactions energy: -520.566 where: short stacking energy: -237.919 Base-Backbone interact. energy: -1.066 local terms energy: -263.429463 where: bonds (distance) C4'-P energy: -51.816 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -49.502 flat angles P-C4'-P energy: -36.647 tors. eta vs tors. theta energy: -76.435 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -731.881851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.881851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.000966 (E_RNA) where: Base-Base interactions energy: -489.670 where: short stacking energy: -213.676 Base-Backbone interact. energy: -0.003 local terms energy: -242.328888 where: bonds (distance) C4'-P energy: -46.678 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -70.777 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -686.994606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.994606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.626325 (E_RNA) where: Base-Base interactions energy: -448.272 where: short stacking energy: -203.339 Base-Backbone interact. energy: -0.368 local terms energy: -238.985634 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -42.619 flat angles C4'-P-C4' energy: -46.781 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: 0.632 (S_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: -694.269857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.269857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.781429 (E_RNA) where: Base-Base interactions energy: -472.897 where: short stacking energy: -220.020 Base-Backbone interact. energy: 0.755 local terms energy: -222.638772 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -39.231 flat angles C4'-P-C4' energy: -47.312 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -65.332 Dist. restrs. and SS energy: 0.512 (S_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: -696.417215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.417215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.599380 (E_RNA) where: Base-Base interactions energy: -478.000 where: short stacking energy: -203.689 Base-Backbone interact. energy: 0.461 local terms energy: -219.059921 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -65.552 Dist. restrs. and SS energy: 0.182 (S_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: 95 Temperature: 1.200000 Total energy: -523.247638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.247638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.407076 (E_RNA) where: Base-Base interactions energy: -342.687 where: short stacking energy: -149.659 Base-Backbone interact. energy: 0.409 local terms energy: -184.129061 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -35.095 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 3.159 (S_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: 95 Temperature: 1.250000 Total energy: -499.121632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.121632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.135890 (E_RNA) where: Base-Base interactions energy: -320.865 where: short stacking energy: -143.147 Base-Backbone interact. energy: 0.039 local terms energy: -180.309764 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. 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: -523.511774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.511774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.550659 (E_RNA) where: Base-Base interactions energy: -336.614 where: short stacking energy: -138.896 Base-Backbone interact. energy: -1.368 local terms energy: -185.568937 where: bonds (distance) C4'-P energy: -42.558 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -446.936525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.936525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.858154 (E_RNA) where: Base-Base interactions energy: -271.263 where: short stacking energy: -114.116 Base-Backbone interact. energy: 0.876 local terms energy: -177.471232 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -37.340 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -794.607468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.607468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.727894 (E_RNA) where: Base-Base interactions energy: -534.948 where: short stacking energy: -229.904 Base-Backbone interact. energy: -0.195 local terms energy: -259.585346 where: bonds (distance) C4'-P energy: -41.598 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -59.224 flat angles P-C4'-P energy: -36.601 tors. eta vs tors. theta energy: -72.085 Dist. restrs. and SS energy: 0.120 (S_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: 96 Temperature: 0.950000 Total energy: -766.854799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.854799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.268130 (E_RNA) where: Base-Base interactions energy: -512.088 where: short stacking energy: -227.256 Base-Backbone interact. energy: -0.370 local terms energy: -254.810312 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -47.664 flat angles C4'-P-C4' energy: -51.753 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -73.110 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -729.777492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.777492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.167271 (E_RNA) where: Base-Base interactions energy: -486.168 where: short stacking energy: -222.622 Base-Backbone interact. energy: -0.496 local terms energy: -243.503152 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -703.482929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.482929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.996817 (E_RNA) where: Base-Base interactions energy: -468.237 where: short stacking energy: -208.826 Base-Backbone interact. energy: -0.246 local terms energy: -235.513406 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -52.936 flat angles P-C4'-P energy: -37.624 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 0.514 (S_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: -682.965306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.965306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.215339 (E_RNA) where: Base-Base interactions energy: -465.952 where: short stacking energy: -185.291 Base-Backbone interact. energy: -0.735 local terms energy: -216.528586 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -45.306 flat angles C4'-P-C4' energy: -47.663 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -59.842 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. 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: -679.716995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.716995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.209507 (E_RNA) where: Base-Base interactions energy: -442.773 where: short stacking energy: -203.182 Base-Backbone interact. energy: -0.570 local terms energy: -236.866610 where: bonds (distance) C4'-P energy: -35.225 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: 0.493 (S_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: 96 Temperature: 1.200000 Total energy: -505.807281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.807281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.342948 (E_RNA) where: Base-Base interactions energy: -314.969 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.258 local terms energy: -193.116524 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 2.536 (S_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: 96 Temperature: 1.250000 Total energy: -491.366859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.366859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777810 (E_RNA) where: Base-Base interactions energy: -313.521 where: short stacking energy: -124.109 Base-Backbone interact. energy: 2.426 local terms energy: -180.682830 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -451.731696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.731696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.998414 (E_RNA) where: Base-Base interactions energy: -297.854 where: short stacking energy: -127.081 Base-Backbone interact. energy: -1.370 local terms energy: -152.774254 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -40.047 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -424.426525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.426525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.313531 (E_RNA) where: Base-Base interactions energy: -262.080 where: short stacking energy: -100.859 Base-Backbone interact. energy: -0.021 local terms energy: -163.212382 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -19.581 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -786.675699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.675699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.908389 (E_RNA) where: Base-Base interactions energy: -523.241 where: short stacking energy: -232.887 Base-Backbone interact. energy: -0.098 local terms energy: -263.569510 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -42.831 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -75.494 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -778.607441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.607441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.906926 (E_RNA) where: Base-Base interactions energy: -515.566 where: short stacking energy: -228.270 Base-Backbone interact. energy: 0.710 local terms energy: -264.050649 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -39.626 tors. eta vs tors. theta energy: -74.610 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -727.924688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.924688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.646765 (E_RNA) where: Base-Base interactions energy: -495.206 where: short stacking energy: -228.795 Base-Backbone interact. energy: -0.153 local terms energy: -235.287304 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -69.433 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -704.753497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.753497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.873969 (E_RNA) where: Base-Base interactions energy: -460.577 where: short stacking energy: -207.804 Base-Backbone interact. energy: 0.411 local terms energy: -244.707838 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -46.014 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -68.830 Dist. restrs. and SS energy: 0.120 (S_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: 97 Temperature: 1.100000 Total energy: -687.627744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.627744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.305564 (E_RNA) where: Base-Base interactions energy: -470.509 where: short stacking energy: -196.273 Base-Backbone interact. energy: 1.444 local terms energy: -219.240526 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -49.852 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -58.888 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. 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: -644.932980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.932980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.111319 (E_RNA) where: Base-Base interactions energy: -429.608 where: short stacking energy: -185.498 Base-Backbone interact. energy: 1.302 local terms energy: -216.805729 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -46.941 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -54.669 Dist. restrs. and SS energy: 0.178 (S_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: 97 Temperature: 1.200000 Total energy: -552.498696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.416447 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.956 local terms energy: -195.151801 where: bonds (distance) C4'-P energy: -36.138 bonds (distance) P-C4' energy: -37.967 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -36.463 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 2.918 (S_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: 97 Temperature: 1.250000 Total energy: -492.511945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.511945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.828355 (E_RNA) where: Base-Base interactions energy: -315.268 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.890 local terms energy: -176.670402 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -33.365 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.316 (S_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: -444.349057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.349057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.890215 (E_RNA) where: Base-Base interactions energy: -286.558 where: short stacking energy: -112.403 Base-Backbone interact. energy: -0.988 local terms energy: -157.344103 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -441.807053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.807053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.141685 (E_RNA) where: Base-Base interactions energy: -292.780 where: short stacking energy: -135.380 Base-Backbone interact. energy: -0.710 local terms energy: -148.651424 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -37.627 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.335 (S_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: -790.803062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.803062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.151932 (E_RNA) where: Base-Base interactions energy: -537.555 where: short stacking energy: -237.398 Base-Backbone interact. energy: -0.667 local terms energy: -252.929532 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -53.172 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -74.511 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -767.884498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.884498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.953076 (E_RNA) where: Base-Base interactions energy: -513.906 where: short stacking energy: -219.115 Base-Backbone interact. energy: -0.589 local terms energy: -253.457879 where: bonds (distance) C4'-P energy: -47.874 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -71.693 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -752.739634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.739634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.863053 (E_RNA) where: Base-Base interactions energy: -513.381 where: short stacking energy: -216.027 Base-Backbone interact. energy: -0.566 local terms energy: -238.916149 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -69.525 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -700.865064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.865064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.040010 (E_RNA) where: Base-Base interactions energy: -459.059 where: short stacking energy: -215.355 Base-Backbone interact. energy: -0.046 local terms energy: -241.934657 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -70.448 Dist. restrs. and SS energy: 0.175 (S_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: -692.496222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.496222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.910588 (E_RNA) where: Base-Base interactions energy: -473.291 where: short stacking energy: -206.253 Base-Backbone interact. energy: -0.570 local terms energy: -219.049507 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -59.553 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -678.286670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.286670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.998647 (E_RNA) where: Base-Base interactions energy: -462.055 where: short stacking energy: -196.497 Base-Backbone interact. energy: -1.074 local terms energy: -215.869410 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -28.455 tors. eta vs tors. theta energy: -60.328 Dist. restrs. and SS energy: 0.712 (S_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: 98 Temperature: 1.200000 Total energy: -566.466160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.466160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.864805 (E_RNA) where: Base-Base interactions energy: -373.888 where: short stacking energy: -177.764 Base-Backbone interact. energy: -0.558 local terms energy: -192.418817 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -40.207 flat angles P-C4'-P energy: -30.382 tors. eta vs tors. theta energy: -53.100 Dist. restrs. and SS energy: 0.399 (S_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: 98 Temperature: 1.250000 Total energy: -502.599219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.599219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.544473 (E_RNA) where: Base-Base interactions energy: -319.786 where: short stacking energy: -138.215 Base-Backbone interact. energy: -1.314 local terms energy: -182.444648 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -513.189726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.189726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.217426 (E_RNA) where: Base-Base interactions energy: -344.983 where: short stacking energy: -143.379 Base-Backbone interact. energy: 2.463 local terms energy: -171.697871 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 1.028 (S_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: -460.451231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.451231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.579383 (E_RNA) where: Base-Base interactions energy: -295.940 where: short stacking energy: -112.569 Base-Backbone interact. energy: 2.963 local terms energy: -167.602198 where: bonds (distance) C4'-P energy: -39.081 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -37.788 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.128 (S_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: -795.710843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.710843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.905791 (E_RNA) where: Base-Base interactions energy: -535.775 where: short stacking energy: -238.630 Base-Backbone interact. energy: -0.310 local terms energy: -259.821328 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -49.191 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -41.604 tors. eta vs tors. theta energy: -77.461 Dist. restrs. and SS energy: 0.195 (S_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: 99 Temperature: 0.950000 Total energy: -775.689904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.689904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.887524 (E_RNA) where: Base-Base interactions energy: -514.017 where: short stacking energy: -238.372 Base-Backbone interact. energy: -0.015 local terms energy: -261.854949 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -56.541 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -74.129 Dist. restrs. and SS energy: 0.198 (S_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: 99 Temperature: 1.000000 Total energy: -746.177164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.177164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.795087 (E_RNA) where: Base-Base interactions energy: -501.198 where: short stacking energy: -214.661 Base-Backbone interact. energy: -0.653 local terms energy: -244.944133 where: bonds (distance) C4'-P energy: -40.760 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -52.448 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -721.095854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.095854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.180045 (E_RNA) where: Base-Base interactions energy: -472.150 where: short stacking energy: -220.665 Base-Backbone interact. energy: -1.048 local terms energy: -247.981611 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: 0.084 (S_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: 99 Temperature: 1.100000 Total energy: -703.551678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.551678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.901854 (E_RNA) where: Base-Base interactions energy: -459.110 where: short stacking energy: -197.771 Base-Backbone interact. energy: 0.088 local terms energy: -244.880379 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -63.151 Dist. restrs. and SS energy: 0.350 (S_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: 99 Temperature: 1.150000 Total energy: -682.002242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.002242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.343857 (E_RNA) where: Base-Base interactions energy: -467.790 where: short stacking energy: -215.101 Base-Backbone interact. energy: -0.660 local terms energy: -213.893774 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 0.342 (S_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: 99 Temperature: 1.200000 Total energy: -566.757587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.757587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.945753 (E_RNA) where: Base-Base interactions energy: -369.496 where: short stacking energy: -148.767 Base-Backbone interact. energy: -0.711 local terms energy: -196.738945 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -39.532 flat angles C4'-P-C4' energy: -48.243 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -50.722 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -494.679552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.679552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.290244 (E_RNA) where: Base-Base interactions energy: -303.799 where: short stacking energy: -128.130 Base-Backbone interact. energy: 0.020 local terms energy: -191.511516 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -45.912 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -499.828264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.828264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.075902 (E_RNA) where: Base-Base interactions energy: -327.865 where: short stacking energy: -149.459 Base-Backbone interact. energy: 1.550 local terms energy: -173.760928 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.248 (S_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: -479.092913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.092913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.369631 (E_RNA) where: Base-Base interactions energy: -318.474 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.903 local terms energy: -159.991889 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -34.837 flat angles C4'-P-C4' energy: -40.745 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -29.786 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -776.872407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.872407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.117500 (E_RNA) where: Base-Base interactions energy: -523.874 where: short stacking energy: -234.895 Base-Backbone interact. energy: -0.148 local terms energy: -253.095792 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -70.658 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -779.573000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.573000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.713522 (E_RNA) where: Base-Base interactions energy: -520.636 where: short stacking energy: -231.995 Base-Backbone interact. energy: 0.002 local terms energy: -259.079562 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -51.708 flat angles P-C4'-P energy: -39.408 tors. eta vs tors. theta energy: -75.469 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -747.585797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.585797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.790653 (E_RNA) where: Base-Base interactions energy: -505.877 where: short stacking energy: -237.369 Base-Backbone interact. energy: 0.599 local terms energy: -242.512348 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -54.644 flat angles P-C4'-P energy: -28.968 tors. eta vs tors. theta energy: -71.562 Dist. restrs. and SS energy: 0.205 (S_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: 100 Temperature: 1.050000 Total energy: -724.913184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.913184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.185576 (E_RNA) where: Base-Base interactions energy: -491.645 where: short stacking energy: -219.698 Base-Backbone interact. energy: 0.586 local terms energy: -234.126664 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -55.291 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -68.416 Dist. restrs. and SS energy: 0.272 (S_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: 100 Temperature: 1.100000 Total energy: -683.401767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.401767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.418325 (E_RNA) where: Base-Base interactions energy: -461.135 where: short stacking energy: -214.455 Base-Backbone interact. energy: -0.057 local terms energy: -222.226611 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -48.712 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -67.725 Dist. restrs. and SS energy: 0.017 (S_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: 100 Temperature: 1.150000 Total energy: -668.866389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.866389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.203437 (E_RNA) where: Base-Base interactions energy: -434.934 where: short stacking energy: -185.778 Base-Backbone interact. energy: -0.183 local terms energy: -234.086509 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -37.690 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.337 (S_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: 100 Temperature: 1.200000 Total energy: -541.123974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.123974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.462040 (E_RNA) where: Base-Base interactions energy: -343.614 where: short stacking energy: -145.364 Base-Backbone interact. energy: -0.838 local terms energy: -197.009784 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -470.225599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.225599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.401381 (E_RNA) where: Base-Base interactions energy: -292.344 where: short stacking energy: -123.757 Base-Backbone interact. energy: 0.048 local terms energy: -178.105178 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.176 (S_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: -475.166101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.166101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.337970 (E_RNA) where: Base-Base interactions energy: -313.143 where: short stacking energy: -137.993 Base-Backbone interact. energy: -0.452 local terms energy: -161.742975 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -447.161444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.161444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.588540 (E_RNA) where: Base-Base interactions energy: -287.989 where: short stacking energy: -113.161 Base-Backbone interact. energy: -0.520 local terms energy: -159.080060 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -36.809 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -784.950785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.950785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.226993 (E_RNA) where: Base-Base interactions energy: -529.446 where: short stacking energy: -251.407 Base-Backbone interact. energy: 0.361 local terms energy: -256.141643 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 0.276 (S_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: 101 Temperature: 0.950000 Total energy: -762.954716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.954716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.314293 (E_RNA) where: Base-Base interactions energy: -510.534 where: short stacking energy: -235.853 Base-Backbone interact. energy: -0.010 local terms energy: -252.770260 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -737.551246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.551246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.980721 (E_RNA) where: Base-Base interactions energy: -487.405 where: short stacking energy: -231.827 Base-Backbone interact. energy: -0.346 local terms energy: -250.229140 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -54.216 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -71.697 Dist. restrs. and SS energy: 0.429 (S_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: 101 Temperature: 1.050000 Total energy: -724.380588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.380588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.735628 (E_RNA) where: Base-Base interactions energy: -493.554 where: short stacking energy: -212.940 Base-Backbone interact. energy: -0.100 local terms energy: -231.081891 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -45.875 flat angles P-C4'-P energy: -30.524 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: 0.355 (S_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: 101 Temperature: 1.100000 Total energy: -673.849306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.849306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.641576 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -197.573 Base-Backbone interact. energy: -0.770 local terms energy: -229.214952 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -34.850 tors. eta vs tors. theta energy: -58.186 Dist. restrs. and SS energy: 0.792 (S_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: 101 Temperature: 1.150000 Total energy: -677.179078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.179078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.865403 (E_RNA) where: Base-Base interactions energy: -448.115 where: short stacking energy: -194.326 Base-Backbone interact. energy: -0.156 local terms energy: -229.594075 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -38.315 tors. eta vs tors. theta energy: -64.435 Dist. restrs. and SS energy: 0.686 (S_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: 101 Temperature: 1.200000 Total energy: -503.998443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.998443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.331408 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.423 local terms energy: -187.687418 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -45.588 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -487.422146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.422146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.460678 (E_RNA) where: Base-Base interactions energy: -309.369 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.460 local terms energy: -177.631460 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -50.197 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -482.364724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.364724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.645761 (E_RNA) where: Base-Base interactions energy: -311.222 where: short stacking energy: -145.260 Base-Backbone interact. energy: -2.203 local terms energy: -169.221258 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -461.641710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.641710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.821581 (E_RNA) where: Base-Base interactions energy: -293.821 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.246 local terms energy: -167.754831 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -43.595 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.180 (S_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: -779.532115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.532115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.752127 (E_RNA) where: Base-Base interactions energy: -533.534 where: short stacking energy: -241.399 Base-Backbone interact. energy: -0.023 local terms energy: -246.195829 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -74.294 Dist. restrs. and SS energy: 0.220 (S_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: 102 Temperature: 0.950000 Total energy: -775.931858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.931858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.559731 (E_RNA) where: Base-Base interactions energy: -536.033 where: short stacking energy: -225.298 Base-Backbone interact. energy: -0.154 local terms energy: -240.373469 where: bonds (distance) C4'-P energy: -39.653 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -77.233 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -748.395751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.395751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.901377 (E_RNA) where: Base-Base interactions energy: -510.866 where: short stacking energy: -229.654 Base-Backbone interact. energy: -0.660 local terms energy: -237.375293 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -51.952 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -69.574 Dist. restrs. and SS energy: 0.506 (S_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: 102 Temperature: 1.050000 Total energy: -725.623199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.623199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.199055 (E_RNA) where: Base-Base interactions energy: -489.798 where: short stacking energy: -218.518 Base-Backbone interact. energy: -0.863 local terms energy: -235.537613 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -73.953 Dist. restrs. and SS energy: 0.576 (S_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: 102 Temperature: 1.100000 Total energy: -664.901106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.901106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.173665 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -187.318 Base-Backbone interact. energy: -0.186 local terms energy: -228.371539 where: bonds (distance) C4'-P energy: -46.866 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -65.421 Dist. restrs. and SS energy: 0.273 (S_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: 102 Temperature: 1.150000 Total energy: -693.565825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.565825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.820922 (E_RNA) where: Base-Base interactions energy: -469.297 where: short stacking energy: -210.391 Base-Backbone interact. energy: -0.128 local terms energy: -224.395201 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -64.948 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -505.393795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.393795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.955163 (E_RNA) where: Base-Base interactions energy: -321.712 where: short stacking energy: -157.193 Base-Backbone interact. energy: -0.668 local terms energy: -183.574588 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.561 (S_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: 102 Temperature: 1.250000 Total energy: -483.443027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.443027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.856262 (E_RNA) where: Base-Base interactions energy: -308.629 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.300 local terms energy: -174.926923 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -46.170 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -480.610905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.610905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.298798 (E_RNA) where: Base-Base interactions energy: -315.867 where: short stacking energy: -138.639 Base-Backbone interact. energy: 0.479 local terms energy: -165.910013 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -44.350 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -436.386232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.386232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.519240 (E_RNA) where: Base-Base interactions energy: -282.272 where: short stacking energy: -116.355 Base-Backbone interact. energy: -0.395 local terms energy: -153.852166 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.133 (S_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: -803.884626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.884626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.023764 (E_RNA) where: Base-Base interactions energy: -537.032 where: short stacking energy: -236.964 Base-Backbone interact. energy: 0.630 local terms energy: -267.621724 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -51.362 flat angles P-C4'-P energy: -39.486 tors. eta vs tors. theta energy: -69.562 Dist. restrs. and SS energy: 0.139 (S_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: 103 Temperature: 0.950000 Total energy: -785.011278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.011278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.153414 (E_RNA) where: Base-Base interactions energy: -520.740 where: short stacking energy: -233.274 Base-Backbone interact. energy: -0.470 local terms energy: -263.942709 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -50.235 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -76.709 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -740.537514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.537514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.850114 (E_RNA) where: Base-Base interactions energy: -496.392 where: short stacking energy: -213.938 Base-Backbone interact. energy: -0.446 local terms energy: -244.012061 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -45.651 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -67.408 Dist. restrs. and SS energy: 0.313 (S_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: 103 Temperature: 1.050000 Total energy: -727.057550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.057550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.141785 (E_RNA) where: Base-Base interactions energy: -496.479 where: short stacking energy: -213.930 Base-Backbone interact. energy: -0.728 local terms energy: -229.934417 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -69.401 Dist. restrs. and SS energy: 0.084 (S_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: 103 Temperature: 1.100000 Total energy: -666.915784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.915784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.758631 (E_RNA) where: Base-Base interactions energy: -446.997 where: short stacking energy: -200.935 Base-Backbone interact. energy: -0.357 local terms energy: -220.404138 where: bonds (distance) C4'-P energy: -41.126 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -59.301 Dist. restrs. and SS energy: 0.843 (S_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: 103 Temperature: 1.150000 Total energy: -711.368923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.368923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.776439 (E_RNA) where: Base-Base interactions energy: -493.788 where: short stacking energy: -213.656 Base-Backbone interact. energy: -0.114 local terms energy: -217.874273 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -70.009 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -492.098565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.098565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.864968 (E_RNA) where: Base-Base interactions energy: -314.662 where: short stacking energy: -144.377 Base-Backbone interact. energy: 4.835 local terms energy: -183.038367 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.766 (S_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: 103 Temperature: 1.250000 Total energy: -445.493572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.493572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.210542 (E_RNA) where: Base-Base interactions energy: -279.984 where: short stacking energy: -118.378 Base-Backbone interact. energy: -0.546 local terms energy: -165.680461 where: bonds (distance) C4'-P energy: -38.930 bonds (distance) P-C4' energy: -37.926 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -470.169058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.169058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.561591 (E_RNA) where: Base-Base interactions energy: -284.786 where: short stacking energy: -123.701 Base-Backbone interact. energy: -0.535 local terms energy: -185.240620 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -40.463 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -426.245639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.245639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.621321 (E_RNA) where: Base-Base interactions energy: -272.291 where: short stacking energy: -114.604 Base-Backbone interact. energy: -0.403 local terms energy: -153.926646 where: bonds (distance) C4'-P energy: -37.362 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -19.181 Dist. restrs. and SS energy: 0.376 (S_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: -798.566976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.566976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.881076 (E_RNA) where: Base-Base interactions energy: -527.179 where: short stacking energy: -243.504 Base-Backbone interact. energy: -1.853 local terms energy: -269.849335 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -48.435 flat angles C4'-P-C4' energy: -56.655 flat angles P-C4'-P energy: -40.707 tors. eta vs tors. theta energy: -79.211 Dist. restrs. and SS energy: 0.314 (S_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: 104 Temperature: 0.950000 Total energy: -767.819456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.819456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.964514 (E_RNA) where: Base-Base interactions energy: -514.508 where: short stacking energy: -229.733 Base-Backbone interact. energy: -0.021 local terms energy: -253.436472 where: bonds (distance) C4'-P energy: -52.264 bonds (distance) P-C4' energy: -47.076 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -36.274 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -718.873092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.873092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.174879 (E_RNA) where: Base-Base interactions energy: -480.969 where: short stacking energy: -209.125 Base-Backbone interact. energy: 0.679 local terms energy: -238.884791 where: bonds (distance) C4'-P energy: -41.331 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -53.453 flat angles P-C4'-P energy: -29.434 tors. eta vs tors. theta energy: -66.982 Dist. restrs. and SS energy: 0.302 (S_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: 104 Temperature: 1.050000 Total energy: -717.477036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.477036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.974656 (E_RNA) where: Base-Base interactions energy: -481.416 where: short stacking energy: -204.067 Base-Backbone interact. energy: -0.367 local terms energy: -236.192032 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -45.185 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -70.293 Dist. restrs. and SS energy: 0.498 (S_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: 104 Temperature: 1.100000 Total energy: -725.704255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.704255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.948805 (E_RNA) where: Base-Base interactions energy: -498.803 where: short stacking energy: -227.796 Base-Backbone interact. energy: -0.257 local terms energy: -226.888595 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -71.536 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -684.977636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.977636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.869086 (E_RNA) where: Base-Base interactions energy: -471.949 where: short stacking energy: -207.797 Base-Backbone interact. energy: 0.461 local terms energy: -214.381040 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -65.728 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -515.875531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.875531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.361887 (E_RNA) where: Base-Base interactions energy: -332.046 where: short stacking energy: -147.959 Base-Backbone interact. energy: -1.485 local terms energy: -182.830146 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -43.597 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.486 (S_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: 104 Temperature: 1.250000 Total energy: -461.460174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.460174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.744315 (E_RNA) where: Base-Base interactions energy: -307.583 where: short stacking energy: -125.073 Base-Backbone interact. energy: 1.210 local terms energy: -155.371023 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -452.772677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.772677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.138804 (E_RNA) where: Base-Base interactions energy: -281.357 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.478 local terms energy: -171.303862 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -39.406 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -459.451796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.451796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.980754 (E_RNA) where: Base-Base interactions energy: -297.160 where: short stacking energy: -127.663 Base-Backbone interact. energy: 1.955 local terms energy: -164.775582 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -36.545 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.529 (S_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: -799.763198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.763198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.887691 (E_RNA) where: Base-Base interactions energy: -532.365 where: short stacking energy: -236.931 Base-Backbone interact. energy: -1.754 local terms energy: -265.768651 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -51.976 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -38.668 tors. eta vs tors. theta energy: -74.279 Dist. restrs. and SS energy: 0.124 (S_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: 105 Temperature: 0.950000 Total energy: -763.570558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.570558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.042833 (E_RNA) where: Base-Base interactions energy: -511.943 where: short stacking energy: -230.785 Base-Backbone interact. energy: -0.415 local terms energy: -251.685006 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -49.490 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -78.394 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. 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: -714.610438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.610438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.933935 (E_RNA) where: Base-Base interactions energy: -489.495 where: short stacking energy: -206.335 Base-Backbone interact. energy: 0.125 local terms energy: -225.563446 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -63.772 Dist. restrs. and SS energy: 0.323 (S_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: 105 Temperature: 1.050000 Total energy: -725.472676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.472676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.571485 (E_RNA) where: Base-Base interactions energy: -490.045 where: short stacking energy: -213.823 Base-Backbone interact. energy: -0.774 local terms energy: -234.752097 where: bonds (distance) C4'-P energy: -37.984 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -66.028 Dist. restrs. and SS energy: 0.099 (S_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: 105 Temperature: 1.100000 Total energy: -682.211340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.211340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.882221 (E_RNA) where: Base-Base interactions energy: -449.594 where: short stacking energy: -184.629 Base-Backbone interact. energy: -0.135 local terms energy: -233.153348 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -55.031 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -662.066368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.066368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.691780 (E_RNA) where: Base-Base interactions energy: -442.416 where: short stacking energy: -193.941 Base-Backbone interact. energy: -0.485 local terms energy: -219.790670 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -47.038 flat angles P-C4'-P energy: -33.066 tors. eta vs tors. theta energy: -60.641 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -530.109765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.109765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.228323 (E_RNA) where: Base-Base interactions energy: -343.379 where: short stacking energy: -149.336 Base-Backbone interact. energy: 0.610 local terms energy: -187.459399 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -41.317 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.119 (S_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: 105 Temperature: 1.250000 Total energy: -500.211186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.211186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.355175 (E_RNA) where: Base-Base interactions energy: -333.284 where: short stacking energy: -147.383 Base-Backbone interact. energy: 0.579 local terms energy: -167.649918 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -38.741 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.144 (S_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: 105 Temperature: 1.300000 Total energy: -463.669398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.669398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.771983 (E_RNA) where: Base-Base interactions energy: -298.221 where: short stacking energy: -134.472 Base-Backbone interact. energy: 1.710 local terms energy: -168.261363 where: bonds (distance) C4'-P energy: -38.878 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -459.070797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.070797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.095028 (E_RNA) where: Base-Base interactions energy: -305.210 where: short stacking energy: -136.656 Base-Backbone interact. energy: 0.300 local terms energy: -155.185096 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -780.846928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.846928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.989156 (E_RNA) where: Base-Base interactions energy: -530.891 where: short stacking energy: -237.674 Base-Backbone interact. energy: -0.485 local terms energy: -249.613151 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -34.130 tors. eta vs tors. theta energy: -72.984 Dist. restrs. and SS energy: 0.142 (S_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: 106 Temperature: 0.950000 Total energy: -773.445470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.445470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.711672 (E_RNA) where: Base-Base interactions energy: -522.793 where: short stacking energy: -232.326 Base-Backbone interact. energy: -2.556 local terms energy: -248.363393 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -52.991 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -70.708 Dist. restrs. and SS energy: 0.266 (S_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: 106 Temperature: 1.000000 Total energy: -746.327323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.327323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.638297 (E_RNA) where: Base-Base interactions energy: -495.643 where: short stacking energy: -219.899 Base-Backbone interact. energy: -2.194 local terms energy: -248.801393 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -47.908 flat angles C4'-P-C4' energy: -45.847 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -75.954 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -705.588172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.588172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.747722 (E_RNA) where: Base-Base interactions energy: -472.173 where: short stacking energy: -218.584 Base-Backbone interact. energy: -0.802 local terms energy: -232.771964 where: bonds (distance) C4'-P energy: -40.226 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 0.160 (S_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: 106 Temperature: 1.100000 Total energy: -688.592795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.592795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.837136 (E_RNA) where: Base-Base interactions energy: -462.726 where: short stacking energy: -196.108 Base-Backbone interact. energy: -0.562 local terms energy: -225.549767 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -63.105 Dist. restrs. and SS energy: 0.244 (S_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: 106 Temperature: 1.150000 Total energy: -685.507112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.507112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.605836 (E_RNA) where: Base-Base interactions energy: -459.653 where: short stacking energy: -188.592 Base-Backbone interact. energy: -0.886 local terms energy: -225.066900 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -50.410 flat angles P-C4'-P energy: -30.572 tors. eta vs tors. theta energy: -55.910 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -513.362931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.362931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.744570 (E_RNA) where: Base-Base interactions energy: -319.173 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.365 local terms energy: -194.206215 where: bonds (distance) C4'-P energy: -38.190 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -39.188 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.382 (S_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: 106 Temperature: 1.250000 Total energy: -511.371220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.371220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.691300 (E_RNA) where: Base-Base interactions energy: -333.801 where: short stacking energy: -155.965 Base-Backbone interact. energy: -0.486 local terms energy: -177.403573 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -488.371706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.371706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.830025 (E_RNA) where: Base-Base interactions energy: -314.808 where: short stacking energy: -136.500 Base-Backbone interact. energy: -0.416 local terms energy: -173.605660 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.458 (S_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: 106 Temperature: 1.350000 Total energy: -438.351372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.351372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.848727 (E_RNA) where: Base-Base interactions energy: -287.052 where: short stacking energy: -122.507 Base-Backbone interact. energy: -0.313 local terms energy: -151.483165 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -36.761 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -778.325290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.325290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.445131 (E_RNA) where: Base-Base interactions energy: -512.664 where: short stacking energy: -227.757 Base-Backbone interact. energy: -0.612 local terms energy: -265.169138 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -43.622 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -74.584 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -771.943251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.943251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.311924 (E_RNA) where: Base-Base interactions energy: -513.582 where: short stacking energy: -238.868 Base-Backbone interact. energy: 0.192 local terms energy: -258.921946 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -51.434 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -76.926 Dist. restrs. and SS energy: 0.369 (S_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: 107 Temperature: 1.000000 Total energy: -734.603116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.603116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.070989 (E_RNA) where: Base-Base interactions energy: -495.097 where: short stacking energy: -222.557 Base-Backbone interact. energy: -0.314 local terms energy: -239.660054 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -50.944 flat angles P-C4'-P energy: -34.835 tors. eta vs tors. theta energy: -69.775 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -691.452147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.452147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.683554 (E_RNA) where: Base-Base interactions energy: -464.974 where: short stacking energy: -209.982 Base-Backbone interact. energy: 1.306 local terms energy: -228.015462 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -45.012 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -62.438 Dist. restrs. and SS energy: 0.231 (S_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: 107 Temperature: 1.100000 Total energy: -690.619266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.619266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.908246 (E_RNA) where: Base-Base interactions energy: -455.512 where: short stacking energy: -201.707 Base-Backbone interact. energy: -0.646 local terms energy: -234.750307 where: bonds (distance) C4'-P energy: -41.815 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -62.405 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -691.906812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.906812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.309167 (E_RNA) where: Base-Base interactions energy: -479.109 where: short stacking energy: -193.534 Base-Backbone interact. energy: 1.580 local terms energy: -214.780316 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -41.432 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -56.194 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -487.842317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.842317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.384530 (E_RNA) where: Base-Base interactions energy: -323.162 where: short stacking energy: -137.969 Base-Backbone interact. energy: 4.972 local terms energy: -170.194715 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -39.415 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.542 (S_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: 107 Temperature: 1.250000 Total energy: -512.003818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.003818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.614502 (E_RNA) where: Base-Base interactions energy: -326.428 where: short stacking energy: -139.611 Base-Backbone interact. energy: -1.042 local terms energy: -185.144118 where: bonds (distance) C4'-P energy: -38.546 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -39.937 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -493.007480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.007480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.239266 (E_RNA) where: Base-Base interactions energy: -302.252 where: short stacking energy: -138.191 Base-Backbone interact. energy: 0.513 local terms energy: -191.500577 where: bonds (distance) C4'-P energy: -38.616 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -39.397 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -43.127 Dist. restrs. and SS energy: 0.232 (S_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: 107 Temperature: 1.350000 Total energy: -460.614386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.614386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.496699 (E_RNA) where: Base-Base interactions energy: -286.494 where: short stacking energy: -123.646 Base-Backbone interact. energy: -0.357 local terms energy: -174.646085 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -808.398584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.398584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.593419 (E_RNA) where: Base-Base interactions energy: -552.203 where: short stacking energy: -256.724 Base-Backbone interact. energy: -0.062 local terms energy: -256.327499 where: bonds (distance) C4'-P energy: -48.350 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -77.654 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -770.994447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.994447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.188952 (E_RNA) where: Base-Base interactions energy: -524.169 where: short stacking energy: -228.620 Base-Backbone interact. energy: -0.187 local terms energy: -246.832976 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -57.592 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: 0.195 (S_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: 108 Temperature: 1.000000 Total energy: -747.893904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.893904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.201108 (E_RNA) where: Base-Base interactions energy: -503.064 where: short stacking energy: -219.534 Base-Backbone interact. energy: -1.728 local terms energy: -243.409302 where: bonds (distance) C4'-P energy: -54.641 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -728.644321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.644321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.733428 (E_RNA) where: Base-Base interactions energy: -491.552 where: short stacking energy: -215.237 Base-Backbone interact. energy: -0.633 local terms energy: -236.548473 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -66.170 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -715.463070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.463070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.660730 (E_RNA) where: Base-Base interactions energy: -478.484 where: short stacking energy: -216.207 Base-Backbone interact. energy: -0.491 local terms energy: -236.686370 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -67.255 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -660.065351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.065351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.703395 (E_RNA) where: Base-Base interactions energy: -434.288 where: short stacking energy: -175.181 Base-Backbone interact. energy: -0.308 local terms energy: -226.107459 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -48.689 flat angles C4'-P-C4' energy: -51.163 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -519.424950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.424950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.639151 (E_RNA) where: Base-Base interactions energy: -335.222 where: short stacking energy: -161.370 Base-Backbone interact. energy: 0.409 local terms energy: -184.825922 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -44.218 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -576.548196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.821531 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -159.304 Base-Backbone interact. energy: 0.564 local terms energy: -202.958506 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -526.500996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.500996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.260499 (E_RNA) where: Base-Base interactions energy: -330.389 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.816 local terms energy: -196.056237 where: bonds (distance) C4'-P energy: -36.192 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -46.347 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 0.760 (S_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: 108 Temperature: 1.350000 Total energy: -426.773867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.773867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.849355 (E_RNA) where: Base-Base interactions energy: -269.951 where: short stacking energy: -112.639 Base-Backbone interact. energy: -0.970 local terms energy: -157.928519 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -797.421192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.421192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.806358 (E_RNA) where: Base-Base interactions energy: -531.839 where: short stacking energy: -238.398 Base-Backbone interact. energy: -0.532 local terms energy: -265.435167 where: bonds (distance) C4'-P energy: -47.664 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: 0.385 (S_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: -780.691923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.691923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.239353 (E_RNA) where: Base-Base interactions energy: -524.803 where: short stacking energy: -235.372 Base-Backbone interact. energy: -0.157 local terms energy: -256.279976 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -50.329 flat angles C4'-P-C4' energy: -51.430 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -70.261 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -747.829618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.829618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.986437 (E_RNA) where: Base-Base interactions energy: -512.176 where: short stacking energy: -218.168 Base-Backbone interact. energy: -0.330 local terms energy: -235.480451 where: bonds (distance) C4'-P energy: -39.069 bonds (distance) P-C4' energy: -43.688 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -720.634447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.634447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.969737 (E_RNA) where: Base-Base interactions energy: -484.980 where: short stacking energy: -223.888 Base-Backbone interact. energy: -0.560 local terms energy: -235.429808 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -69.660 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -719.296040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.296040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.427893 (E_RNA) where: Base-Base interactions energy: -485.301 where: short stacking energy: -205.905 Base-Backbone interact. energy: -0.418 local terms energy: -233.709033 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -36.434 tors. eta vs tors. theta energy: -65.214 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -669.903751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.903751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.010236 (E_RNA) where: Base-Base interactions energy: -464.065 where: short stacking energy: -195.715 Base-Backbone interact. energy: -0.164 local terms energy: -205.781038 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -58.898 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -514.073779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.073779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.312359 (E_RNA) where: Base-Base interactions energy: -317.088 where: short stacking energy: -149.267 Base-Backbone interact. energy: -0.486 local terms energy: -196.738620 where: bonds (distance) C4'-P energy: -45.477 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -49.861 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.239 (S_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: 109 Temperature: 1.250000 Total energy: -535.424891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.424891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.571430 (E_RNA) where: Base-Base interactions energy: -345.083 where: short stacking energy: -149.770 Base-Backbone interact. energy: -0.225 local terms energy: -190.263852 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -39.412 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -507.716643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.716643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.044984 (E_RNA) where: Base-Base interactions energy: -346.628 where: short stacking energy: -138.165 Base-Backbone interact. energy: -0.066 local terms energy: -164.350635 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 3.328 (S_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: 109 Temperature: 1.350000 Total energy: -444.201451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.201451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.904170 (E_RNA) where: Base-Base interactions energy: -298.057 where: short stacking energy: -135.762 Base-Backbone interact. energy: 0.262 local terms energy: -150.109082 where: bonds (distance) C4'-P energy: -36.386 bonds (distance) P-C4' energy: -33.159 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 3.703 (S_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: 110 Temperature: 0.900000 Total energy: -786.904308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.904308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.197797 (E_RNA) where: Base-Base interactions energy: -523.859 where: short stacking energy: -236.735 Base-Backbone interact. energy: -0.065 local terms energy: -263.273348 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -48.481 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -72.459 Dist. restrs. and SS energy: 0.293 (S_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: 110 Temperature: 0.950000 Total energy: -777.099515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.099515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.647144 (E_RNA) where: Base-Base interactions energy: -517.575 where: short stacking energy: -230.969 Base-Backbone interact. energy: -0.457 local terms energy: -259.614821 where: bonds (distance) C4'-P energy: -46.922 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -77.225 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -738.505301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.505301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.857116 (E_RNA) where: Base-Base interactions energy: -496.123 where: short stacking energy: -222.852 Base-Backbone interact. energy: -0.309 local terms energy: -242.424358 where: bonds (distance) C4'-P energy: -47.678 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -50.047 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -62.185 Dist. restrs. and SS energy: 0.352 (S_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: 110 Temperature: 1.050000 Total energy: -732.606260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.606260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.821106 (E_RNA) where: Base-Base interactions energy: -498.300 where: short stacking energy: -213.144 Base-Backbone interact. energy: 0.341 local terms energy: -234.861437 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -69.601 Dist. restrs. and SS energy: 0.215 (S_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: 110 Temperature: 1.100000 Total energy: -733.324702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.324702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.365800 (E_RNA) where: Base-Base interactions energy: -492.570 where: short stacking energy: -204.855 Base-Backbone interact. energy: -0.767 local terms energy: -240.028957 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -687.333737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.333737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.603344 (E_RNA) where: Base-Base interactions energy: -469.487 where: short stacking energy: -198.369 Base-Backbone interact. energy: -0.083 local terms energy: -218.033187 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -38.992 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -56.739 Dist. restrs. and SS energy: 0.270 (S_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: 110 Temperature: 1.200000 Total energy: -555.410464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.410464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.145347 (E_RNA) where: Base-Base interactions energy: -367.354 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.267 local terms energy: -188.524134 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -28.844 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -469.436127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.436127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.845287 (E_RNA) where: Base-Base interactions energy: -296.725 where: short stacking energy: -124.447 Base-Backbone interact. energy: -1.473 local terms energy: -171.647994 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -38.358 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -27.592 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -537.130996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.130996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.253006 (E_RNA) where: Base-Base interactions energy: -353.136 where: short stacking energy: -150.465 Base-Backbone interact. energy: -0.621 local terms energy: -183.496500 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -30.324 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.122 (S_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: 110 Temperature: 1.350000 Total energy: -450.693105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.693105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.000260 (E_RNA) where: Base-Base interactions energy: -287.136 where: short stacking energy: -118.387 Base-Backbone interact. energy: -1.370 local terms energy: -162.494207 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -32.659 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -784.922595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.922595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.199001 (E_RNA) where: Base-Base interactions energy: -529.852 where: short stacking energy: -242.276 Base-Backbone interact. energy: -1.225 local terms energy: -254.122190 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -73.990 Dist. restrs. and SS energy: 0.276 (S_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: 111 Temperature: 0.950000 Total energy: -763.680941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.680941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.541343 (E_RNA) where: Base-Base interactions energy: -507.897 where: short stacking energy: -223.659 Base-Backbone interact. energy: -0.453 local terms energy: -256.190570 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -42.963 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -76.246 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -734.774343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.774343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.020892 (E_RNA) where: Base-Base interactions energy: -501.200 where: short stacking energy: -232.653 Base-Backbone interact. energy: -0.140 local terms energy: -233.679964 where: bonds (distance) C4'-P energy: -42.091 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -72.725 Dist. restrs. and SS energy: 0.247 (S_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: -758.325145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.325145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.455503 (E_RNA) where: Base-Base interactions energy: -518.116 where: short stacking energy: -211.907 Base-Backbone interact. energy: -1.635 local terms energy: -238.704661 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -50.061 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -65.530 Dist. restrs. and SS energy: 0.130 (S_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: 111 Temperature: 1.100000 Total energy: -722.688741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.688741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.110220 (E_RNA) where: Base-Base interactions energy: -490.121 where: short stacking energy: -211.439 Base-Backbone interact. energy: -0.264 local terms energy: -232.725767 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -47.711 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -67.420 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -682.672962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.672962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.770316 (E_RNA) where: Base-Base interactions energy: -461.886 where: short stacking energy: -187.114 Base-Backbone interact. energy: -0.641 local terms energy: -220.242984 where: bonds (distance) C4'-P energy: -42.193 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -57.634 Dist. restrs. and SS energy: 0.097 (S_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: 111 Temperature: 1.200000 Total energy: -570.737984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.737984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.997419 (E_RNA) where: Base-Base interactions energy: -374.088 where: short stacking energy: -142.249 Base-Backbone interact. energy: -1.015 local terms energy: -195.893761 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -34.956 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -533.474850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.474850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.713880 (E_RNA) where: Base-Base interactions energy: -349.596 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.251 local terms energy: -183.866226 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.239 (S_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: 111 Temperature: 1.300000 Total energy: -481.852432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.852432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.468073 (E_RNA) where: Base-Base interactions energy: -306.537 where: short stacking energy: -117.489 Base-Backbone interact. energy: 1.040 local terms energy: -176.971458 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.616 (S_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: 111 Temperature: 1.350000 Total energy: -442.760735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.760735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.331835 (E_RNA) where: Base-Base interactions energy: -297.773 where: short stacking energy: -127.515 Base-Backbone interact. energy: -1.147 local terms energy: -144.412087 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.571 (S_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: -775.304244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.304244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.519780 (E_RNA) where: Base-Base interactions energy: -514.933 where: short stacking energy: -240.059 Base-Backbone interact. energy: -0.107 local terms energy: -260.479774 where: bonds (distance) C4'-P energy: -51.878 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -31.462 tors. eta vs tors. theta energy: -76.558 Dist. restrs. and SS energy: 0.216 (S_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: 112 Temperature: 0.950000 Total energy: -771.395238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.395238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.704073 (E_RNA) where: Base-Base interactions energy: -518.410 where: short stacking energy: -231.295 Base-Backbone interact. energy: -0.347 local terms energy: -252.947096 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -56.439 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -730.721154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.721154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.805862 (E_RNA) where: Base-Base interactions energy: -481.041 where: short stacking energy: -223.883 Base-Backbone interact. energy: -1.514 local terms energy: -248.251670 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 0.085 (S_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: -744.705974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.705974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.888882 (E_RNA) where: Base-Base interactions energy: -516.240 where: short stacking energy: -212.203 Base-Backbone interact. energy: 0.240 local terms energy: -228.889097 where: bonds (distance) C4'-P energy: -34.249 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -62.131 Dist. restrs. and SS energy: 0.183 (S_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: 112 Temperature: 1.100000 Total energy: -711.570170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.570170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.770179 (E_RNA) where: Base-Base interactions energy: -489.048 where: short stacking energy: -206.344 Base-Backbone interact. energy: -0.297 local terms energy: -222.425628 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -38.839 flat angles C4'-P-C4' energy: -50.792 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -677.312366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.312366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.511140 (E_RNA) where: Base-Base interactions energy: -448.912 where: short stacking energy: -200.054 Base-Backbone interact. energy: -0.326 local terms energy: -228.272663 where: bonds (distance) C4'-P energy: -48.149 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -34.077 tors. eta vs tors. theta energy: -62.392 Dist. restrs. and SS energy: 0.199 (S_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: 112 Temperature: 1.200000 Total energy: -538.568583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.568583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.640931 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.817 local terms energy: -187.042197 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -45.261 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -33.364 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -565.473459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.473459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710739 (E_RNA) where: Base-Base interactions energy: -362.910 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.658 local terms energy: -202.142207 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -39.961 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.237 (S_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: 112 Temperature: 1.300000 Total energy: -465.963896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.963896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.250890 (E_RNA) where: Base-Base interactions energy: -292.675 where: short stacking energy: -115.486 Base-Backbone interact. energy: -1.339 local terms energy: -172.236278 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -42.048 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -19.308 Dist. restrs. and SS energy: 0.287 (S_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: -429.551814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.551814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.868953 (E_RNA) where: Base-Base interactions energy: -288.445 where: short stacking energy: -115.510 Base-Backbone interact. energy: 2.272 local terms energy: -143.695306 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -15.977 Dist. restrs. and SS energy: 0.317 (S_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: -772.652380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.652380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.056745 (E_RNA) where: Base-Base interactions energy: -514.819 where: short stacking energy: -232.812 Base-Backbone interact. energy: -0.173 local terms energy: -258.065395 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -45.110 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -74.023 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. 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: -733.639504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.639504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.704623 (E_RNA) where: Base-Base interactions energy: -486.803 where: short stacking energy: -211.016 Base-Backbone interact. energy: -1.232 local terms energy: -245.668775 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -69.398 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -755.258782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.258782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.339436 (E_RNA) where: Base-Base interactions energy: -512.608 where: short stacking energy: -213.218 Base-Backbone interact. energy: -0.016 local terms energy: -242.715372 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -39.145 tors. eta vs tors. theta energy: -68.720 Dist. restrs. and SS energy: 0.081 (S_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: 113 Temperature: 1.050000 Total energy: -746.622732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.622732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.901431 (E_RNA) where: Base-Base interactions energy: -520.862 where: short stacking energy: -231.438 Base-Backbone interact. energy: -0.742 local terms energy: -225.297428 where: bonds (distance) C4'-P energy: -41.023 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -51.872 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -61.808 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -717.225101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.225101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.621502 (E_RNA) where: Base-Base interactions energy: -503.366 where: short stacking energy: -199.184 Base-Backbone interact. energy: 3.029 local terms energy: -217.283827 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -26.917 tors. eta vs tors. theta energy: -62.863 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -629.059110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.059110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.247214 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -168.923 Base-Backbone interact. energy: 0.626 local terms energy: -205.366953 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -52.325 Dist. restrs. and SS energy: 0.188 (S_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: 113 Temperature: 1.200000 Total energy: -612.497875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.497875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.704143 (E_RNA) where: Base-Base interactions energy: -433.483 where: short stacking energy: -188.489 Base-Backbone interact. energy: -1.247 local terms energy: -180.974676 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -40.053 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -52.552 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. 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: -548.087839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.087839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.834406 (E_RNA) where: Base-Base interactions energy: -352.821 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.690 local terms energy: -195.323323 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.747 (S_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: 113 Temperature: 1.300000 Total energy: -468.431862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.431862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.324182 (E_RNA) where: Base-Base interactions energy: -296.377 where: short stacking energy: -126.951 Base-Backbone interact. energy: -0.846 local terms energy: -172.100860 where: bonds (distance) C4'-P energy: -39.548 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.892 (S_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: -430.067230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.067230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.752436 (E_RNA) where: Base-Base interactions energy: -281.719 where: short stacking energy: -114.823 Base-Backbone interact. energy: 0.525 local terms energy: -150.557932 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -39.015 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -22.546 Dist. restrs. and SS energy: 1.685 (S_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: 114 Temperature: 0.900000 Total energy: -795.978144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.978144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.078663 (E_RNA) where: Base-Base interactions energy: -531.170 where: short stacking energy: -241.229 Base-Backbone interact. energy: -0.059 local terms energy: -264.850166 where: bonds (distance) C4'-P energy: -47.582 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -54.453 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -74.071 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -740.308643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.308643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.501586 (E_RNA) where: Base-Base interactions energy: -505.381 where: short stacking energy: -235.386 Base-Backbone interact. energy: 0.707 local terms energy: -235.827457 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 0.193 (S_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: 114 Temperature: 1.000000 Total energy: -757.377844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.377844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.469720 (E_RNA) where: Base-Base interactions energy: -513.143 where: short stacking energy: -226.292 Base-Backbone interact. energy: 1.653 local terms energy: -245.979320 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -46.763 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -34.508 tors. eta vs tors. theta energy: -69.142 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -724.568027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.568027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.715025 (E_RNA) where: Base-Base interactions energy: -489.359 where: short stacking energy: -211.686 Base-Backbone interact. energy: 1.289 local terms energy: -236.644983 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -42.669 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -72.586 Dist. restrs. and SS energy: 0.147 (S_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: 114 Temperature: 1.100000 Total energy: -686.294838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.294838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.576256 (E_RNA) where: Base-Base interactions energy: -451.244 where: short stacking energy: -181.317 Base-Backbone interact. energy: -0.391 local terms energy: -234.941642 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -57.140 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -666.792392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.792392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.992553 (E_RNA) where: Base-Base interactions energy: -451.141 where: short stacking energy: -184.726 Base-Backbone interact. energy: -0.390 local terms energy: -215.462160 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -57.106 Dist. restrs. and SS energy: 0.200 (S_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: 114 Temperature: 1.200000 Total energy: -646.002974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.002974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.386777 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -175.487 Base-Backbone interact. energy: -0.174 local terms energy: -233.863062 where: bonds (distance) C4'-P energy: -42.068 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. 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: -542.934652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.934652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.131735 (E_RNA) where: Base-Base interactions energy: -370.222 where: short stacking energy: -147.092 Base-Backbone interact. energy: -1.431 local terms energy: -171.478042 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.197 (S_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: 114 Temperature: 1.300000 Total energy: -449.862986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.862986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.348133 (E_RNA) where: Base-Base interactions energy: -282.581 where: short stacking energy: -120.594 Base-Backbone interact. energy: 0.098 local terms energy: -167.864991 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -37.390 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -15.369 Dist. restrs. and SS energy: 0.485 (S_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: -434.629655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.629655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.706474 (E_RNA) where: Base-Base interactions energy: -276.760 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.356 local terms energy: -159.590349 where: bonds (distance) C4'-P energy: -40.612 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 2.077 (S_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: 115 Temperature: 0.900000 Total energy: -769.258040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.258040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.671520 (E_RNA) where: Base-Base interactions energy: -509.234 where: short stacking energy: -227.035 Base-Backbone interact. energy: -0.583 local terms energy: -259.854440 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -54.436 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -69.440 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -780.128098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.128098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.243589 (E_RNA) where: Base-Base interactions energy: -530.628 where: short stacking energy: -245.791 Base-Backbone interact. energy: -0.032 local terms energy: -249.583573 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -41.522 flat angles C4'-P-C4' energy: -55.063 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -77.325 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -731.904410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.904410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.403200 (E_RNA) where: Base-Base interactions energy: -488.783 where: short stacking energy: -216.789 Base-Backbone interact. energy: -0.042 local terms energy: -243.578147 where: bonds (distance) C4'-P energy: -50.420 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -60.528 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -730.227952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.227952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.413332 (E_RNA) where: Base-Base interactions energy: -486.105 where: short stacking energy: -201.464 Base-Backbone interact. energy: -0.366 local terms energy: -243.942438 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -39.590 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -68.204 Dist. restrs. and SS energy: 0.185 (S_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: 115 Temperature: 1.100000 Total energy: -693.059786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.059786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.425536 (E_RNA) where: Base-Base interactions energy: -471.069 where: short stacking energy: -197.021 Base-Backbone interact. energy: -0.875 local terms energy: -221.481369 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -38.818 flat angles C4'-P-C4' energy: -46.924 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -53.897 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -691.745285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.745285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.092447 (E_RNA) where: Base-Base interactions energy: -482.203 where: short stacking energy: -202.873 Base-Backbone interact. energy: -2.011 local terms energy: -207.879203 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -62.034 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -648.197642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.197642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.465760 (E_RNA) where: Base-Base interactions energy: -432.196 where: short stacking energy: -179.574 Base-Backbone interact. energy: -0.161 local terms energy: -216.108314 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -50.179 flat angles C4'-P-C4' energy: -44.947 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -57.828 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -525.988754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.988754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.981514 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -152.444 Base-Backbone interact. energy: -1.741 local terms energy: -175.759916 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -37.535 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -29.184 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.993 (S_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: 115 Temperature: 1.300000 Total energy: -453.298432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.298432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.772859 (E_RNA) where: Base-Base interactions energy: -295.077 where: short stacking energy: -133.088 Base-Backbone interact. energy: 1.981 local terms energy: -160.676233 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.474 (S_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: -443.116997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.116997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.985834 (E_RNA) where: Base-Base interactions energy: -273.531 where: short stacking energy: -120.164 Base-Backbone interact. energy: 0.457 local terms energy: -170.910965 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -40.459 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -778.479386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.479386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.620991 (E_RNA) where: Base-Base interactions energy: -504.083 where: short stacking energy: -226.439 Base-Backbone interact. energy: -0.465 local terms energy: -274.073088 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -51.489 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -38.207 tors. eta vs tors. theta energy: -77.971 Dist. restrs. and SS energy: 0.142 (S_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: -765.608192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.608192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.171472 (E_RNA) where: Base-Base interactions energy: -506.669 where: short stacking energy: -230.630 Base-Backbone interact. energy: -0.422 local terms energy: -259.080321 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -57.408 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -72.042 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -740.260375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.260375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.393594 (E_RNA) where: Base-Base interactions energy: -498.356 where: short stacking energy: -225.400 Base-Backbone interact. energy: 1.047 local terms energy: -243.085244 where: bonds (distance) C4'-P energy: -48.176 bonds (distance) P-C4' energy: -46.669 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -69.680 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -729.957513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.957513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.152180 (E_RNA) where: Base-Base interactions energy: -477.154 where: short stacking energy: -208.214 Base-Backbone interact. energy: -0.010 local terms energy: -252.988628 where: bonds (distance) C4'-P energy: -45.249 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -72.062 Dist. restrs. and SS energy: 0.195 (S_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: 116 Temperature: 1.100000 Total energy: -697.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.922374 (E_RNA) where: Base-Base interactions energy: -467.573 where: short stacking energy: -196.598 Base-Backbone interact. energy: -0.172 local terms energy: -230.176708 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -59.937 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -679.087801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.087801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.232411 (E_RNA) where: Base-Base interactions energy: -460.620 where: short stacking energy: -193.295 Base-Backbone interact. energy: -0.112 local terms energy: -218.500288 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.145 (S_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: -642.955545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.955545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.356805 (E_RNA) where: Base-Base interactions energy: -424.446 where: short stacking energy: -179.540 Base-Backbone interact. energy: -0.829 local terms energy: -218.082430 where: bonds (distance) C4'-P energy: -36.577 bonds (distance) P-C4' energy: -39.314 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -55.379 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -500.081750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.081750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.327867 (E_RNA) where: Base-Base interactions energy: -324.828 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.310 local terms energy: -176.189258 where: bonds (distance) C4'-P energy: -35.735 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 1.246 (S_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: 116 Temperature: 1.300000 Total energy: -486.385280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.385280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.215190 (E_RNA) where: Base-Base interactions energy: -298.291 where: short stacking energy: -112.239 Base-Backbone interact. energy: -0.873 local terms energy: -188.051778 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 0.830 (S_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: -423.037532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.037532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.383685 (E_RNA) where: Base-Base interactions energy: -274.730 where: short stacking energy: -102.451 Base-Backbone interact. energy: 3.591 local terms energy: -152.245046 where: bonds (distance) C4'-P energy: -39.393 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -21.286 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -780.647433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.647433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.727865 (E_RNA) where: Base-Base interactions energy: -527.775 where: short stacking energy: -232.874 Base-Backbone interact. energy: -0.422 local terms energy: -252.530076 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -76.471 Dist. restrs. and SS energy: 0.080 (S_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: -766.575219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.575219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.881118 (E_RNA) where: Base-Base interactions energy: -508.052 where: short stacking energy: -223.224 Base-Backbone interact. energy: -0.772 local terms energy: -258.056394 where: bonds (distance) C4'-P energy: -45.760 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -69.550 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -726.306573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.306573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.998825 (E_RNA) where: Base-Base interactions energy: -474.549 where: short stacking energy: -224.791 Base-Backbone interact. energy: -0.065 local terms energy: -252.384370 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -50.097 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -69.822 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. 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: -731.239926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.239926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.820525 (E_RNA) where: Base-Base interactions energy: -498.269 where: short stacking energy: -222.098 Base-Backbone interact. energy: -0.178 local terms energy: -233.373241 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -71.210 Dist. restrs. and SS energy: 0.581 (S_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: -714.982834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.982834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.118273 (E_RNA) where: Base-Base interactions energy: -497.171 where: short stacking energy: -207.046 Base-Backbone interact. energy: -0.239 local terms energy: -217.708734 where: bonds (distance) C4'-P energy: -36.234 bonds (distance) P-C4' energy: -41.324 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -60.906 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -661.214284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.214284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.495094 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -193.962 Base-Backbone interact. energy: -0.873 local terms energy: -226.666915 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -52.967 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -67.619 Dist. restrs. and SS energy: 0.281 (S_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: -647.814196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.814196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.156808 (E_RNA) where: Base-Base interactions energy: -440.999 where: short stacking energy: -185.540 Base-Backbone interact. energy: -0.024 local terms energy: -208.133220 where: bonds (distance) C4'-P energy: -35.044 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -46.168 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -57.924 Dist. restrs. and SS energy: 1.343 (S_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: 117 Temperature: 1.250000 Total energy: -493.618287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.618287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.286344 (E_RNA) where: Base-Base interactions energy: -316.856 where: short stacking energy: -136.764 Base-Backbone interact. energy: 1.009 local terms energy: -178.439891 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. 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: -465.353401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.353401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.412887 (E_RNA) where: Base-Base interactions energy: -276.543 where: short stacking energy: -112.886 Base-Backbone interact. energy: -0.270 local terms energy: -188.599444 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -31.009 Dist. restrs. and SS energy: 0.059 (S_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: -437.436887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.436887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.353375 (E_RNA) where: Base-Base interactions energy: -281.694 where: short stacking energy: -121.936 Base-Backbone interact. energy: 0.589 local terms energy: -158.247529 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -34.063 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -798.798631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.798631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.995864 (E_RNA) where: Base-Base interactions energy: -536.395 where: short stacking energy: -235.862 Base-Backbone interact. energy: -0.548 local terms energy: -262.052820 where: bonds (distance) C4'-P energy: -48.434 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -56.165 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -73.994 Dist. restrs. and SS energy: 0.197 (S_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: -760.490603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.490603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.920631 (E_RNA) where: Base-Base interactions energy: -514.989 where: short stacking energy: -227.433 Base-Backbone interact. energy: -0.818 local terms energy: -245.113602 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -56.397 flat angles P-C4'-P energy: -39.742 tors. eta vs tors. theta energy: -69.462 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -749.557034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.557034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.582717 (E_RNA) where: Base-Base interactions energy: -504.862 where: short stacking energy: -212.269 Base-Backbone interact. energy: -0.164 local terms energy: -244.557481 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -718.418660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.418660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.609417 (E_RNA) where: Base-Base interactions energy: -472.066 where: short stacking energy: -219.610 Base-Backbone interact. energy: -0.521 local terms energy: -246.022716 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -77.470 Dist. restrs. and SS energy: 0.191 (S_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: -723.241134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.241134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.577414 (E_RNA) where: Base-Base interactions energy: -489.580 where: short stacking energy: -220.798 Base-Backbone interact. energy: -1.437 local terms energy: -232.560683 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -51.122 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -60.369 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -672.650266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.650266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.984369 (E_RNA) where: Base-Base interactions energy: -441.350 where: short stacking energy: -199.993 Base-Backbone interact. energy: -0.421 local terms energy: -231.214079 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -63.179 Dist. restrs. and SS energy: 0.334 (S_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: 118 Temperature: 1.200000 Total energy: -647.029797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.029797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.265383 (E_RNA) where: Base-Base interactions energy: -445.672 where: short stacking energy: -184.986 Base-Backbone interact. energy: -0.184 local terms energy: -201.408918 where: bonds (distance) C4'-P energy: -35.304 bonds (distance) P-C4' energy: -35.804 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.236 (S_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: 118 Temperature: 1.250000 Total energy: -490.504374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.504374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721177 (E_RNA) where: Base-Base interactions energy: -326.744 where: short stacking energy: -132.899 Base-Backbone interact. energy: -0.702 local terms energy: -163.275436 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.217 (S_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: 118 Temperature: 1.300000 Total energy: -452.534999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.534999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.608608 (E_RNA) where: Base-Base interactions energy: -287.839 where: short stacking energy: -110.916 Base-Backbone interact. energy: 1.889 local terms energy: -166.659095 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -39.030 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -487.471785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.471785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.817663 (E_RNA) where: Base-Base interactions energy: -312.766 where: short stacking energy: -128.665 Base-Backbone interact. energy: -0.545 local terms energy: -174.506587 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -786.203011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.203011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.377206 (E_RNA) where: Base-Base interactions energy: -519.284 where: short stacking energy: -228.388 Base-Backbone interact. energy: -0.659 local terms energy: -266.435033 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -45.047 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -77.526 Dist. restrs. and SS energy: 0.174 (S_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: -773.977230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.977230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.472402 (E_RNA) where: Base-Base interactions energy: -527.137 where: short stacking energy: -222.763 Base-Backbone interact. energy: -0.677 local terms energy: -246.657741 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -38.531 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -74.248 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -746.153396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.153396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.573673 (E_RNA) where: Base-Base interactions energy: -517.798 where: short stacking energy: -223.499 Base-Backbone interact. energy: -0.458 local terms energy: -228.317169 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -67.923 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -736.197239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.197239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.439557 (E_RNA) where: Base-Base interactions energy: -490.735 where: short stacking energy: -225.846 Base-Backbone interact. energy: -0.271 local terms energy: -245.433751 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -50.556 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: 0.242 (S_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: -689.916334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.916334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.150567 (E_RNA) where: Base-Base interactions energy: -465.249 where: short stacking energy: -198.688 Base-Backbone interact. energy: -0.795 local terms energy: -224.106883 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -47.931 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -62.830 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -662.117307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.117307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.750499 (E_RNA) where: Base-Base interactions energy: -446.318 where: short stacking energy: -201.668 Base-Backbone interact. energy: -0.443 local terms energy: -215.989583 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -43.322 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -65.650 Dist. restrs. and SS energy: 0.633 (S_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: 119 Temperature: 1.200000 Total energy: -612.660669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.660669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.873486 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -178.095 Base-Backbone interact. energy: 1.894 local terms energy: -208.255918 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -57.520 Dist. restrs. and SS energy: 0.213 (S_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: 119 Temperature: 1.250000 Total energy: -510.845308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.845308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.283838 (E_RNA) where: Base-Base interactions energy: -332.624 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.495 local terms energy: -178.163936 where: bonds (distance) C4'-P energy: -40.580 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.439 (S_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: 119 Temperature: 1.300000 Total energy: -482.560402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.560402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.643044 (E_RNA) where: Base-Base interactions energy: -303.761 where: short stacking energy: -136.490 Base-Backbone interact. energy: -0.587 local terms energy: -178.294917 where: bonds (distance) C4'-P energy: -38.808 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -35.673 tors. eta vs tors. theta energy: -27.428 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -434.874867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.874867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.820432 (E_RNA) where: Base-Base interactions energy: -275.780 where: short stacking energy: -113.990 Base-Backbone interact. energy: -0.027 local terms energy: -160.012607 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -22.196 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -786.556961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.556961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.817544 (E_RNA) where: Base-Base interactions energy: -511.937 where: short stacking energy: -241.108 Base-Backbone interact. energy: 0.429 local terms energy: -275.309630 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -79.894 Dist. restrs. and SS energy: 0.261 (S_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: 120 Temperature: 0.950000 Total energy: -769.007655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.007655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.125234 (E_RNA) where: Base-Base interactions energy: -513.338 where: short stacking energy: -231.794 Base-Backbone interact. energy: -0.034 local terms energy: -255.753002 where: bonds (distance) C4'-P energy: -50.296 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -51.340 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -75.700 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -731.933240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.933240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.221414 (E_RNA) where: Base-Base interactions energy: -493.706 where: short stacking energy: -224.973 Base-Backbone interact. energy: 0.346 local terms energy: -238.861302 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -51.501 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -70.912 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -717.505961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.505961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.690477 (E_RNA) where: Base-Base interactions energy: -482.217 where: short stacking energy: -219.480 Base-Backbone interact. energy: 0.749 local terms energy: -236.222161 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -39.643 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -28.526 tors. eta vs tors. theta energy: -67.177 Dist. restrs. and SS energy: 0.185 (S_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: 120 Temperature: 1.100000 Total energy: -684.263546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.263546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.556720 (E_RNA) where: Base-Base interactions energy: -467.158 where: short stacking energy: -198.700 Base-Backbone interact. energy: 1.579 local terms energy: -218.977435 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -54.177 Dist. restrs. and SS energy: 0.293 (S_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: -677.157465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.157465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.610028 (E_RNA) where: Base-Base interactions energy: -475.984 where: short stacking energy: -204.172 Base-Backbone interact. energy: -0.505 local terms energy: -202.121268 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -59.993 Dist. restrs. and SS energy: 1.453 (S_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: 120 Temperature: 1.200000 Total energy: -601.085376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.506252 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -165.561 Base-Backbone interact. energy: 0.368 local terms energy: -196.441335 where: bonds (distance) C4'-P energy: -36.291 bonds (distance) P-C4' energy: -37.550 flat angles C4'-P-C4' energy: -40.186 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.421 (S_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: 120 Temperature: 1.250000 Total energy: -504.993633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.993633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.552231 (E_RNA) where: Base-Base interactions energy: -322.105 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.464 local terms energy: -182.983029 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.559 (S_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: 120 Temperature: 1.300000 Total energy: -470.804559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.804559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.845018 (E_RNA) where: Base-Base interactions energy: -306.025 where: short stacking energy: -124.508 Base-Backbone interact. energy: -1.474 local terms energy: -163.346472 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -42.086 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -418.928784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.928784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.360372 (E_RNA) where: Base-Base interactions energy: -249.984 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.390 local terms energy: -170.986161 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -38.410 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -793.210707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.210707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.593426 (E_RNA) where: Base-Base interactions energy: -520.340 where: short stacking energy: -235.867 Base-Backbone interact. energy: -0.334 local terms energy: -272.919466 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -51.156 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -79.770 Dist. restrs. and SS energy: 0.383 (S_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: 121 Temperature: 0.950000 Total energy: -778.815914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.815914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.835223 (E_RNA) where: Base-Base interactions energy: -542.251 where: short stacking energy: -232.088 Base-Backbone interact. energy: -0.360 local terms energy: -236.223811 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -37.328 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -74.778 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -730.994957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.994957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.083009 (E_RNA) where: Base-Base interactions energy: -503.771 where: short stacking energy: -222.718 Base-Backbone interact. energy: -0.391 local terms energy: -226.921855 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -69.428 Dist. restrs. and SS energy: 0.088 (S_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: 121 Temperature: 1.050000 Total energy: -688.747702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.747702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.425533 (E_RNA) where: Base-Base interactions energy: -460.959 where: short stacking energy: -204.468 Base-Backbone interact. energy: -1.580 local terms energy: -226.886436 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -66.130 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -679.529293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.529293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.806294 (E_RNA) where: Base-Base interactions energy: -453.911 where: short stacking energy: -194.448 Base-Backbone interact. energy: -0.144 local terms energy: -225.751904 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -64.509 Dist. restrs. and SS energy: 0.277 (S_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: -694.750018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.750018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.116971 (E_RNA) where: Base-Base interactions energy: -469.900 where: short stacking energy: -215.329 Base-Backbone interact. energy: 1.505 local terms energy: -226.722354 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -61.778 Dist. restrs. and SS energy: 0.367 (S_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: 121 Temperature: 1.200000 Total energy: -578.668132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.668132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.905254 (E_RNA) where: Base-Base interactions energy: -384.613 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.339 local terms energy: -193.952901 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.237 (S_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: 121 Temperature: 1.250000 Total energy: -522.671880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.671880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.425679 (E_RNA) where: Base-Base interactions energy: -318.926 where: short stacking energy: -150.610 Base-Backbone interact. energy: 0.333 local terms energy: -204.832767 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.754 (S_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: 121 Temperature: 1.300000 Total energy: -474.937491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.937491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.091453 (E_RNA) where: Base-Base interactions energy: -301.077 where: short stacking energy: -149.434 Base-Backbone interact. energy: 0.942 local terms energy: -174.956766 where: bonds (distance) C4'-P energy: -41.526 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -38.177 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -462.377152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.377152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.798689 (E_RNA) where: Base-Base interactions energy: -295.933 where: short stacking energy: -121.112 Base-Backbone interact. energy: -0.042 local terms energy: -169.823888 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -40.669 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -770.635134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.635134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.673480 (E_RNA) where: Base-Base interactions energy: -520.646 where: short stacking energy: -236.597 Base-Backbone interact. energy: -0.231 local terms energy: -249.795772 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -73.192 Dist. restrs. and SS energy: 0.038 (S_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: 122 Temperature: 0.950000 Total energy: -774.771501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.771501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.930675 (E_RNA) where: Base-Base interactions energy: -523.975 where: short stacking energy: -235.327 Base-Backbone interact. energy: -0.432 local terms energy: -250.523417 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -77.620 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -740.560381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.560381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.857003 (E_RNA) where: Base-Base interactions energy: -500.993 where: short stacking energy: -213.169 Base-Backbone interact. energy: -0.307 local terms energy: -239.556321 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -70.117 Dist. restrs. and SS energy: 0.297 (S_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: 122 Temperature: 1.050000 Total energy: -693.628379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.628379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.866970 (E_RNA) where: Base-Base interactions energy: -469.724 where: short stacking energy: -202.979 Base-Backbone interact. energy: 0.083 local terms energy: -224.225723 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -37.262 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -31.900 tors. eta vs tors. theta energy: -62.497 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -683.000857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.000857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.115392 (E_RNA) where: Base-Base interactions energy: -455.879 where: short stacking energy: -196.677 Base-Backbone interact. energy: -0.708 local terms energy: -226.528217 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -56.950 Dist. restrs. and SS energy: 0.115 (S_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: -687.920038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.920038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.187752 (E_RNA) where: Base-Base interactions energy: -467.434 where: short stacking energy: -192.525 Base-Backbone interact. energy: -0.273 local terms energy: -220.480225 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -64.288 Dist. restrs. and SS energy: 0.268 (S_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: 122 Temperature: 1.200000 Total energy: -509.426740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.426740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.243444 (E_RNA) where: Base-Base interactions energy: -323.571 where: short stacking energy: -153.836 Base-Backbone interact. energy: 0.237 local terms energy: -186.910319 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -37.668 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 0.817 (S_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: -547.658051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.658051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.904319 (E_RNA) where: Base-Base interactions energy: -357.718 where: short stacking energy: -157.700 Base-Backbone interact. energy: -0.809 local terms energy: -189.377542 where: bonds (distance) C4'-P energy: -42.120 bonds (distance) P-C4' energy: -45.077 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -35.756 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. 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: -464.985990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.985990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.200197 (E_RNA) where: Base-Base interactions energy: -296.188 where: short stacking energy: -128.957 Base-Backbone interact. energy: -1.245 local terms energy: -167.767178 where: bonds (distance) C4'-P energy: -36.383 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -38.340 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.214 (S_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: -458.745884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.745884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.598293 (E_RNA) where: Base-Base interactions energy: -317.679 where: short stacking energy: -143.585 Base-Backbone interact. energy: -1.162 local terms energy: -140.757048 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -770.175206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.175206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.361543 (E_RNA) where: Base-Base interactions energy: -524.673 where: short stacking energy: -216.043 Base-Backbone interact. energy: -0.372 local terms energy: -245.316694 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -52.943 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -72.416 Dist. restrs. and SS energy: 0.186 (S_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: 123 Temperature: 0.950000 Total energy: -766.926501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.926501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.273933 (E_RNA) where: Base-Base interactions energy: -521.316 where: short stacking energy: -226.656 Base-Backbone interact. energy: 0.173 local terms energy: -246.130070 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -51.514 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -75.840 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -741.324233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.324233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.743914 (E_RNA) where: Base-Base interactions energy: -492.465 where: short stacking energy: -218.300 Base-Backbone interact. energy: -0.753 local terms energy: -248.526322 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -40.781 tors. eta vs tors. theta energy: -70.490 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -696.939018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.939018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.334723 (E_RNA) where: Base-Base interactions energy: -458.834 where: short stacking energy: -199.653 Base-Backbone interact. energy: -1.888 local terms energy: -236.612917 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -52.377 flat angles C4'-P-C4' energy: -50.814 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -681.111045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.111045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.354117 (E_RNA) where: Base-Base interactions energy: -450.980 where: short stacking energy: -203.252 Base-Backbone interact. energy: -0.919 local terms energy: -229.454758 where: bonds (distance) C4'-P energy: -40.356 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -62.937 Dist. restrs. and SS energy: 0.243 (S_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: 123 Temperature: 1.150000 Total energy: -696.651767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.651767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.705263 (E_RNA) where: Base-Base interactions energy: -477.121 where: short stacking energy: -207.298 Base-Backbone interact. energy: -0.209 local terms energy: -219.375403 where: bonds (distance) C4'-P energy: -34.890 bonds (distance) P-C4' energy: -38.625 flat angles C4'-P-C4' energy: -43.914 flat angles P-C4'-P energy: -40.667 tors. eta vs tors. theta energy: -61.280 Dist. restrs. and SS energy: 0.053 (S_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: 123 Temperature: 1.200000 Total energy: -529.373137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.373137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.701250 (E_RNA) where: Base-Base interactions energy: -333.404 where: short stacking energy: -153.944 Base-Backbone interact. energy: 0.956 local terms energy: -197.252446 where: bonds (distance) C4'-P energy: -33.966 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. 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: -490.552022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.552022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.106596 (E_RNA) where: Base-Base interactions energy: -308.754 where: short stacking energy: -125.211 Base-Backbone interact. energy: -0.787 local terms energy: -181.565718 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -41.800 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. 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: -529.606112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.606112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.169140 (E_RNA) where: Base-Base interactions energy: -359.678 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.344 local terms energy: -170.146793 where: bonds (distance) C4'-P energy: -35.440 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.563 (S_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: -465.276523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.276523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.038368 (E_RNA) where: Base-Base interactions energy: -295.716 where: short stacking energy: -133.011 Base-Backbone interact. energy: 0.039 local terms energy: -170.361839 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.762 (S_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: -801.914190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.914190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.099285 (E_RNA) where: Base-Base interactions energy: -539.843 where: short stacking energy: -243.663 Base-Backbone interact. energy: -0.011 local terms energy: -262.244928 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -78.106 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -781.904283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.904283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.210361 (E_RNA) where: Base-Base interactions energy: -526.049 where: short stacking energy: -239.169 Base-Backbone interact. energy: -0.148 local terms energy: -256.013748 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -51.613 flat angles P-C4'-P energy: -40.680 tors. eta vs tors. theta energy: -74.082 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -725.638133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.638133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.996496 (E_RNA) where: Base-Base interactions energy: -485.074 where: short stacking energy: -214.901 Base-Backbone interact. energy: -0.483 local terms energy: -240.439408 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -48.056 flat angles C4'-P-C4' energy: -46.730 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -69.849 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -753.790181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.790181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.394093 (E_RNA) where: Base-Base interactions energy: -503.997 where: short stacking energy: -226.387 Base-Backbone interact. energy: -0.150 local terms energy: -250.246546 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: 0.604 (S_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: 124 Temperature: 1.100000 Total energy: -732.067807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.067807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.318812 (E_RNA) where: Base-Base interactions energy: -492.306 where: short stacking energy: -208.456 Base-Backbone interact. energy: 1.479 local terms energy: -241.491504 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -67.837 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -663.641867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.641867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.915579 (E_RNA) where: Base-Base interactions energy: -439.263 where: short stacking energy: -204.404 Base-Backbone interact. energy: -0.091 local terms energy: -224.561804 where: bonds (distance) C4'-P energy: -35.630 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -47.298 flat angles P-C4'-P energy: -29.642 tors. eta vs tors. theta energy: -65.487 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -506.537434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.537434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.019980 (E_RNA) where: Base-Base interactions energy: -313.989 where: short stacking energy: -127.263 Base-Backbone interact. energy: -0.727 local terms energy: -192.304925 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.483 (S_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: 124 Temperature: 1.250000 Total energy: -518.080877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.080877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.465374 (E_RNA) where: Base-Base interactions energy: -343.890 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.984 local terms energy: -173.591720 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -36.615 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. 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: -473.909391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.909391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.701120 (E_RNA) where: Base-Base interactions energy: -301.180 where: short stacking energy: -128.326 Base-Backbone interact. energy: -0.542 local terms energy: -175.979217 where: bonds (distance) C4'-P energy: -36.316 bonds (distance) P-C4' energy: -33.939 flat angles C4'-P-C4' energy: -43.613 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 3.792 (S_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: -434.673480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.673480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.185134 (E_RNA) where: Base-Base interactions energy: -273.445 where: short stacking energy: -104.266 Base-Backbone interact. energy: 0.221 local terms energy: -161.961273 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.512 (S_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: -794.089157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.089157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.148003 (E_RNA) where: Base-Base interactions energy: -537.101 where: short stacking energy: -235.387 Base-Backbone interact. energy: -0.247 local terms energy: -256.800135 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -77.332 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -772.092409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.092409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.275394 (E_RNA) where: Base-Base interactions energy: -519.172 where: short stacking energy: -231.774 Base-Backbone interact. energy: -0.185 local terms energy: -252.917510 where: bonds (distance) C4'-P energy: -48.916 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -49.863 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -72.373 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -754.034456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.034456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.202596 (E_RNA) where: Base-Base interactions energy: -498.743 where: short stacking energy: -226.214 Base-Backbone interact. energy: -0.152 local terms energy: -255.307715 where: bonds (distance) C4'-P energy: -43.022 bonds (distance) P-C4' energy: -47.046 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -76.873 Dist. restrs. and SS energy: 0.168 (S_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: 125 Temperature: 1.050000 Total energy: -731.020829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.020829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.380075 (E_RNA) where: Base-Base interactions energy: -505.719 where: short stacking energy: -223.510 Base-Backbone interact. energy: 0.029 local terms energy: -225.690272 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -720.107946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.107946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.418446 (E_RNA) where: Base-Base interactions energy: -486.786 where: short stacking energy: -216.209 Base-Backbone interact. energy: -0.088 local terms energy: -233.544146 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -51.073 flat angles C4'-P-C4' energy: -45.669 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -65.696 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -614.148010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.148010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.218954 (E_RNA) where: Base-Base interactions energy: -398.069 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.598 local terms energy: -215.551716 where: bonds (distance) C4'-P energy: -39.924 bonds (distance) P-C4' energy: -43.733 flat angles C4'-P-C4' energy: -49.831 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -54.314 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -520.842465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.842465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.885184 (E_RNA) where: Base-Base interactions energy: -331.979 where: short stacking energy: -156.102 Base-Backbone interact. energy: -1.379 local terms energy: -187.527903 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -42.951 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.043 (S_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: 125 Temperature: 1.250000 Total energy: -508.834391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.834391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.296171 (E_RNA) where: Base-Base interactions energy: -344.370 where: short stacking energy: -155.538 Base-Backbone interact. energy: -0.661 local terms energy: -164.265732 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -31.816 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. 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: -482.392076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.392076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.611963 (E_RNA) where: Base-Base interactions energy: -319.741 where: short stacking energy: -141.227 Base-Backbone interact. energy: 1.338 local terms energy: -165.208057 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -36.465 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 1.220 (S_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: -414.762504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.762504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.794412 (E_RNA) where: Base-Base interactions energy: -273.549 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.519 local terms energy: -141.726016 where: bonds (distance) C4'-P energy: -35.858 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -19.793 Dist. restrs. and SS energy: 1.032 (S_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: -788.381424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.381424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.635838 (E_RNA) where: Base-Base interactions energy: -531.481 where: short stacking energy: -241.816 Base-Backbone interact. energy: -0.139 local terms energy: -257.015934 where: bonds (distance) C4'-P energy: -42.802 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -54.169 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -76.999 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -782.436036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.436036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.801854 (E_RNA) where: Base-Base interactions energy: -524.550 where: short stacking energy: -229.397 Base-Backbone interact. energy: 1.672 local terms energy: -259.923758 where: bonds (distance) C4'-P energy: -49.416 bonds (distance) P-C4' energy: -50.237 flat angles C4'-P-C4' energy: -54.964 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -749.988475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.988475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.004892 (E_RNA) where: Base-Base interactions energy: -497.105 where: short stacking energy: -227.104 Base-Backbone interact. energy: 0.243 local terms energy: -253.142616 where: bonds (distance) C4'-P energy: -44.645 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -47.690 flat angles P-C4'-P energy: -36.360 tors. eta vs tors. theta energy: -74.665 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -714.988248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.988248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.746249 (E_RNA) where: Base-Base interactions energy: -473.777 where: short stacking energy: -217.857 Base-Backbone interact. energy: -0.179 local terms energy: -241.790765 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -70.524 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -718.765670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.765670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.035998 (E_RNA) where: Base-Base interactions energy: -498.057 where: short stacking energy: -209.773 Base-Backbone interact. energy: -0.139 local terms energy: -220.839195 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -38.768 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -66.543 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -612.959559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.959559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.629453 (E_RNA) where: Base-Base interactions energy: -405.416 where: short stacking energy: -175.444 Base-Backbone interact. energy: -0.927 local terms energy: -207.286100 where: bonds (distance) C4'-P energy: -38.091 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -50.844 Dist. restrs. and SS energy: 0.670 (S_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: 126 Temperature: 1.200000 Total energy: -515.712193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.712193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.818508 (E_RNA) where: Base-Base interactions energy: -322.858 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.167 local terms energy: -192.793570 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -41.121 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -35.528 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. 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: -490.165793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.165793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.017670 (E_RNA) where: Base-Base interactions energy: -323.284 where: short stacking energy: -138.773 Base-Backbone interact. energy: -0.510 local terms energy: -167.223718 where: bonds (distance) C4'-P energy: -36.438 bonds (distance) P-C4' energy: -50.094 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. 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: -435.214525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.214525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.169118 (E_RNA) where: Base-Base interactions energy: -288.673 where: short stacking energy: -125.895 Base-Backbone interact. energy: -2.556 local terms energy: -145.939951 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 1.955 (S_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: -457.517963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.517963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.711129 (E_RNA) where: Base-Base interactions energy: -289.664 where: short stacking energy: -127.194 Base-Backbone interact. energy: -0.474 local terms energy: -168.572595 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 1.193 (S_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: -771.285693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.285693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.514220 (E_RNA) where: Base-Base interactions energy: -522.737 where: short stacking energy: -216.150 Base-Backbone interact. energy: 0.035 local terms energy: -248.813006 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -48.274 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -68.262 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -768.007893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.007893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.157395 (E_RNA) where: Base-Base interactions energy: -521.177 where: short stacking energy: -242.378 Base-Backbone interact. energy: -0.018 local terms energy: -246.961633 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -52.044 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -70.588 Dist. restrs. and SS energy: 0.150 (S_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: 127 Temperature: 1.000000 Total energy: -760.128916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.128916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.246013 (E_RNA) where: Base-Base interactions energy: -519.373 where: short stacking energy: -224.543 Base-Backbone interact. energy: -0.639 local terms energy: -240.234805 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -723.976887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.976887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.989458 (E_RNA) where: Base-Base interactions energy: -492.493 where: short stacking energy: -213.937 Base-Backbone interact. energy: 0.187 local terms energy: -231.683709 where: bonds (distance) C4'-P energy: -44.943 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -67.006 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -694.413366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.413366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.207671 (E_RNA) where: Base-Base interactions energy: -463.419 where: short stacking energy: -218.384 Base-Backbone interact. energy: -0.695 local terms energy: -231.093458 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -64.048 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -624.267738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.267738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.948805 (E_RNA) where: Base-Base interactions energy: -412.739 where: short stacking energy: -172.255 Base-Backbone interact. energy: 2.138 local terms energy: -214.348682 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.681 (S_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: 127 Temperature: 1.200000 Total energy: -566.212202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.212202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.775937 (E_RNA) where: Base-Base interactions energy: -375.938 where: short stacking energy: -160.054 Base-Backbone interact. energy: 2.052 local terms energy: -192.889915 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -47.868 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. 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: -503.240961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.240961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.680004 (E_RNA) where: Base-Base interactions energy: -324.776 where: short stacking energy: -140.182 Base-Backbone interact. energy: -1.685 local terms energy: -177.218923 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -29.858 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. 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: -467.901042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.901042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.929738 (E_RNA) where: Base-Base interactions energy: -296.013 where: short stacking energy: -140.760 Base-Backbone interact. energy: -1.442 local terms energy: -171.474210 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 1.029 (S_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: -461.435277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.435277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.550384 (E_RNA) where: Base-Base interactions energy: -307.448 where: short stacking energy: -127.064 Base-Backbone interact. energy: 3.436 local terms energy: -157.538496 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -38.419 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -796.142909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.142909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.506711 (E_RNA) where: Base-Base interactions energy: -529.194 where: short stacking energy: -224.498 Base-Backbone interact. energy: -1.105 local terms energy: -266.207087 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -77.332 Dist. restrs. and SS energy: 0.364 (S_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: 128 Temperature: 0.950000 Total energy: -753.643715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.643715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.690476 (E_RNA) where: Base-Base interactions energy: -515.884 where: short stacking energy: -219.810 Base-Backbone interact. energy: -0.176 local terms energy: -237.630253 where: bonds (distance) C4'-P energy: -39.906 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -34.153 tors. eta vs tors. theta energy: -74.412 Dist. restrs. and SS energy: 0.047 (S_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: 128 Temperature: 1.000000 Total energy: -771.033290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.033290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.348067 (E_RNA) where: Base-Base interactions energy: -519.141 where: short stacking energy: -247.590 Base-Backbone interact. energy: -0.059 local terms energy: -252.148206 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -77.760 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -724.209322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.209322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.352818 (E_RNA) where: Base-Base interactions energy: -482.511 where: short stacking energy: -199.689 Base-Backbone interact. energy: -0.239 local terms energy: -241.601941 where: bonds (distance) C4'-P energy: -51.060 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -71.172 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -702.693399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.693399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.966636 (E_RNA) where: Base-Base interactions energy: -466.516 where: short stacking energy: -218.613 Base-Backbone interact. energy: 0.176 local terms energy: -236.626959 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -52.218 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -605.209550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.209550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.059532 (E_RNA) where: Base-Base interactions energy: -400.070 where: short stacking energy: -175.198 Base-Backbone interact. energy: -0.970 local terms energy: -205.019721 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -37.136 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.850 (S_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: 128 Temperature: 1.200000 Total energy: -555.988472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.988472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.586275 (E_RNA) where: Base-Base interactions energy: -352.984 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.647 local terms energy: -202.954872 where: bonds (distance) C4'-P energy: -36.759 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -44.801 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. 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: -484.728442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.728442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.356773 (E_RNA) where: Base-Base interactions energy: -321.152 where: short stacking energy: -136.070 Base-Backbone interact. energy: -0.234 local terms energy: -163.970884 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -40.432 flat angles C4'-P-C4' energy: -38.525 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. 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: -461.270121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.270121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.589678 (E_RNA) where: Base-Base interactions energy: -285.518 where: short stacking energy: -125.277 Base-Backbone interact. energy: -0.978 local terms energy: -175.093949 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -37.468 flat angles P-C4'-P energy: -29.905 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.320 (S_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: -435.565283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.565283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.702616 (E_RNA) where: Base-Base interactions energy: -275.019 where: short stacking energy: -111.608 Base-Backbone interact. energy: -1.102 local terms energy: -159.580832 where: bonds (distance) C4'-P energy: -37.139 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -805.610697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.610697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.689155 (E_RNA) where: Base-Base interactions energy: -529.183 where: short stacking energy: -235.305 Base-Backbone interact. energy: -0.939 local terms energy: -275.567216 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -52.849 flat angles C4'-P-C4' energy: -57.603 flat angles P-C4'-P energy: -43.453 tors. eta vs tors. theta energy: -73.865 Dist. restrs. and SS energy: 0.078 (S_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: 129 Temperature: 0.950000 Total energy: -768.137784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.137784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.632931 (E_RNA) where: Base-Base interactions energy: -517.458 where: short stacking energy: -224.984 Base-Backbone interact. energy: -0.672 local terms energy: -250.502840 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -70.907 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -763.214020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.214020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.478174 (E_RNA) where: Base-Base interactions energy: -504.365 where: short stacking energy: -222.086 Base-Backbone interact. energy: -0.014 local terms energy: -259.099088 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -47.737 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -39.973 tors. eta vs tors. theta energy: -72.734 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -685.870464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.870464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.646907 (E_RNA) where: Base-Base interactions energy: -462.251 where: short stacking energy: -203.797 Base-Backbone interact. energy: -0.444 local terms energy: -223.952760 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -34.513 flat angles C4'-P-C4' energy: -47.354 flat angles P-C4'-P energy: -39.411 tors. eta vs tors. theta energy: -55.840 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. 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: -687.843255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.843255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.937462 (E_RNA) where: Base-Base interactions energy: -486.520 where: short stacking energy: -194.874 Base-Backbone interact. energy: -0.702 local terms energy: -200.715263 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -41.478 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -61.262 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -603.729494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.729494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937175 (E_RNA) where: Base-Base interactions energy: -403.219 where: short stacking energy: -173.712 Base-Backbone interact. energy: -1.588 local terms energy: -199.130156 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.208 (S_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: 129 Temperature: 1.200000 Total energy: -506.687801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.687801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.528182 (E_RNA) where: Base-Base interactions energy: -315.010 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.886 local terms energy: -191.632358 where: bonds (distance) C4'-P energy: -36.630 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -39.697 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -489.985578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.985578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.462470 (E_RNA) where: Base-Base interactions energy: -314.925 where: short stacking energy: -133.100 Base-Backbone interact. energy: 0.336 local terms energy: -175.873585 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -484.162590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.162590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.561072 (E_RNA) where: Base-Base interactions energy: -295.603 where: short stacking energy: -130.875 Base-Backbone interact. energy: -1.588 local terms energy: -187.370509 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -30.925 Dist. restrs. and SS energy: 0.398 (S_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: -452.996036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.996036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.089850 (E_RNA) where: Base-Base interactions energy: -280.654 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.576 local terms energy: -171.859669 where: bonds (distance) C4'-P energy: -32.697 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -801.145015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.145015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.265274 (E_RNA) where: Base-Base interactions energy: -538.297 where: short stacking energy: -247.958 Base-Backbone interact. energy: -0.179 local terms energy: -262.789674 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -50.130 flat angles C4'-P-C4' energy: -52.548 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -77.696 Dist. restrs. and SS energy: 0.120 (S_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: 130 Temperature: 0.950000 Total energy: -779.668983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.668983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.689498 (E_RNA) where: Base-Base interactions energy: -528.791 where: short stacking energy: -233.894 Base-Backbone interact. energy: -0.111 local terms energy: -250.787240 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -31.722 tors. eta vs tors. theta energy: -77.235 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -746.378262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.378262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.064597 (E_RNA) where: Base-Base interactions energy: -505.031 where: short stacking energy: -212.929 Base-Backbone interact. energy: -0.017 local terms energy: -242.016692 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -49.285 flat angles C4'-P-C4' energy: -55.846 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -729.398931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.398931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.539889 (E_RNA) where: Base-Base interactions energy: -486.592 where: short stacking energy: -226.635 Base-Backbone interact. energy: -0.269 local terms energy: -242.679452 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -39.703 tors. eta vs tors. theta energy: -73.647 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -692.880125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.880125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.047676 (E_RNA) where: Base-Base interactions energy: -476.529 where: short stacking energy: -191.287 Base-Backbone interact. energy: -2.017 local terms energy: -214.501573 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -46.690 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -55.389 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -598.379184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.379184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.664948 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -164.027 Base-Backbone interact. energy: -0.059 local terms energy: -203.480202 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.286 (S_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: 130 Temperature: 1.200000 Total energy: -523.871242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.871242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.010025 (E_RNA) where: Base-Base interactions energy: -334.197 where: short stacking energy: -144.526 Base-Backbone interact. energy: -0.804 local terms energy: -189.008346 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -44.676 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -540.970128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.970128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.009051 (E_RNA) where: Base-Base interactions energy: -359.092 where: short stacking energy: -163.861 Base-Backbone interact. energy: -0.740 local terms energy: -181.176817 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -37.604 flat angles C4'-P-C4' energy: -47.534 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -486.288785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.288785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.190204 (E_RNA) where: Base-Base interactions energy: -304.904 where: short stacking energy: -135.704 Base-Backbone interact. energy: -1.162 local terms energy: -181.124307 where: bonds (distance) C4'-P energy: -38.169 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.901 (S_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: -429.759207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.759207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.466626 (E_RNA) where: Base-Base interactions energy: -272.487 where: short stacking energy: -116.361 Base-Backbone interact. energy: 0.154 local terms energy: -158.133355 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -37.532 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -786.295697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.295697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.843486 (E_RNA) where: Base-Base interactions energy: -515.680 where: short stacking energy: -228.809 Base-Backbone interact. energy: -0.369 local terms energy: -270.794940 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -75.116 Dist. restrs. and SS energy: 0.548 (S_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: 131 Temperature: 0.950000 Total energy: -775.873252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.873252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.005386 (E_RNA) where: Base-Base interactions energy: -520.750 where: short stacking energy: -240.638 Base-Backbone interact. energy: -0.070 local terms energy: -255.185813 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -52.459 flat angles P-C4'-P energy: -41.475 tors. eta vs tors. theta energy: -75.895 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -736.298476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.298476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.412954 (E_RNA) where: Base-Base interactions energy: -481.305 where: short stacking energy: -223.934 Base-Backbone interact. energy: -0.201 local terms energy: -254.907422 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -54.360 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -73.115 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -717.590989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.590989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.771342 (E_RNA) where: Base-Base interactions energy: -472.185 where: short stacking energy: -211.532 Base-Backbone interact. energy: -0.209 local terms energy: -245.377169 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -47.713 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -707.788110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.788110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.035320 (E_RNA) where: Base-Base interactions energy: -501.358 where: short stacking energy: -202.304 Base-Backbone interact. energy: -1.573 local terms energy: -205.104940 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -65.162 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -601.306629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.306629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.782716 (E_RNA) where: Base-Base interactions energy: -400.657 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.242 local terms energy: -200.883322 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -48.872 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.476 (S_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: 131 Temperature: 1.200000 Total energy: -566.640051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.640051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.793916 (E_RNA) where: Base-Base interactions energy: -364.616 where: short stacking energy: -154.192 Base-Backbone interact. energy: -0.602 local terms energy: -201.576064 where: bonds (distance) C4'-P energy: -41.390 bonds (distance) P-C4' energy: -39.819 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -505.168239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.168239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.298704 (E_RNA) where: Base-Base interactions energy: -326.970 where: short stacking energy: -144.939 Base-Backbone interact. energy: 0.914 local terms energy: -179.242277 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -38.433 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -456.794350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.794350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.609565 (E_RNA) where: Base-Base interactions energy: -295.235 where: short stacking energy: -109.031 Base-Backbone interact. energy: 0.445 local terms energy: -162.819315 where: bonds (distance) C4'-P energy: -40.166 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -46.562 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 0.815 (S_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: -487.964534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.964534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.623298 (E_RNA) where: Base-Base interactions energy: -321.801 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.215 local terms energy: -166.607196 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -782.729237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.729237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.916604 (E_RNA) where: Base-Base interactions energy: -524.483 where: short stacking energy: -215.509 Base-Backbone interact. energy: -0.670 local terms energy: -257.763536 where: bonds (distance) C4'-P energy: -49.924 bonds (distance) P-C4' energy: -49.873 flat angles C4'-P-C4' energy: -51.239 flat angles P-C4'-P energy: -38.003 tors. eta vs tors. theta energy: -68.723 Dist. restrs. and SS energy: 0.187 (S_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: -782.583797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.583797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.116733 (E_RNA) where: Base-Base interactions energy: -524.357 where: short stacking energy: -238.512 Base-Backbone interact. energy: -0.186 local terms energy: -258.573629 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -38.223 tors. eta vs tors. theta energy: -72.253 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -708.977206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.977206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.385848 (E_RNA) where: Base-Base interactions energy: -470.900 where: short stacking energy: -206.781 Base-Backbone interact. energy: -0.246 local terms energy: -238.239849 where: bonds (distance) C4'-P energy: -35.046 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -36.239 tors. eta vs tors. theta energy: -65.466 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -728.036427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.036427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.141990 (E_RNA) where: Base-Base interactions energy: -488.562 where: short stacking energy: -229.052 Base-Backbone interact. energy: -0.006 local terms energy: -239.573657 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -77.957 Dist. restrs. and SS energy: 0.106 (S_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: 132 Temperature: 1.100000 Total energy: -597.943935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.943935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.039440 (E_RNA) where: Base-Base interactions energy: -405.371 where: short stacking energy: -185.088 Base-Backbone interact. energy: -0.370 local terms energy: -192.297602 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -52.263 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -676.045804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.045804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.800550 (E_RNA) where: Base-Base interactions energy: -469.453 where: short stacking energy: -190.328 Base-Backbone interact. energy: -0.468 local terms energy: -206.880132 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -42.147 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -55.260 Dist. restrs. and SS energy: 0.755 (S_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: 132 Temperature: 1.200000 Total energy: -568.501374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859384 (E_RNA) where: Base-Base interactions energy: -383.518 where: short stacking energy: -163.984 Base-Backbone interact. energy: -1.128 local terms energy: -184.212959 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -43.518 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -517.075656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.075656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.210465 (E_RNA) where: Base-Base interactions energy: -349.534 where: short stacking energy: -144.689 Base-Backbone interact. energy: -1.087 local terms energy: -166.589818 where: bonds (distance) C4'-P energy: -37.005 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -482.460256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.460256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.921494 (E_RNA) where: Base-Base interactions energy: -293.965 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.194 local terms energy: -188.762123 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -27.994 Dist. restrs. and SS energy: 0.461 (S_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: -426.532806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.532806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.222500 (E_RNA) where: Base-Base interactions energy: -271.987 where: short stacking energy: -109.542 Base-Backbone interact. energy: 1.911 local terms energy: -159.146017 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -779.179251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.179251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.230182 (E_RNA) where: Base-Base interactions energy: -520.684 where: short stacking energy: -222.658 Base-Backbone interact. energy: -1.589 local terms energy: -256.957278 where: bonds (distance) C4'-P energy: -50.392 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -57.105 flat angles P-C4'-P energy: -36.094 tors. eta vs tors. theta energy: -71.341 Dist. restrs. and SS energy: 0.051 (S_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: -787.180772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.180772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.628163 (E_RNA) where: Base-Base interactions energy: -526.561 where: short stacking energy: -230.230 Base-Backbone interact. energy: -0.307 local terms energy: -260.760850 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -50.236 flat angles P-C4'-P energy: -41.335 tors. eta vs tors. theta energy: -70.110 Dist. restrs. and SS energy: 0.447 (S_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: 133 Temperature: 1.000000 Total energy: -738.652804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.652804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.956178 (E_RNA) where: Base-Base interactions energy: -497.858 where: short stacking energy: -236.167 Base-Backbone interact. energy: -0.262 local terms energy: -240.835660 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -77.885 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -704.440110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.440110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.556003 (E_RNA) where: Base-Base interactions energy: -479.350 where: short stacking energy: -216.520 Base-Backbone interact. energy: -1.433 local terms energy: -223.773610 where: bonds (distance) C4'-P energy: -35.079 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -61.191 Dist. restrs. and SS energy: 0.116 (S_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: 133 Temperature: 1.100000 Total energy: -595.806290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.806290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.945191 (E_RNA) where: Base-Base interactions energy: -393.258 where: short stacking energy: -185.475 Base-Backbone interact. energy: -0.351 local terms energy: -202.335844 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -51.986 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -681.844037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.844037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.050536 (E_RNA) where: Base-Base interactions energy: -458.775 where: short stacking energy: -190.616 Base-Backbone interact. energy: -0.220 local terms energy: -224.055710 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 1.206 (S_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: 133 Temperature: 1.200000 Total energy: -538.194922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.194922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.786075 (E_RNA) where: Base-Base interactions energy: -360.170 where: short stacking energy: -152.040 Base-Backbone interact. energy: -1.428 local terms energy: -177.187371 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -38.334 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. 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: -519.783688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.783688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.154832 (E_RNA) where: Base-Base interactions energy: -324.455 where: short stacking energy: -152.315 Base-Backbone interact. energy: 0.214 local terms energy: -195.913087 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -27.786 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. 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: -453.772615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.772615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.088150 (E_RNA) where: Base-Base interactions energy: -276.137 where: short stacking energy: -127.683 Base-Backbone interact. energy: -0.502 local terms energy: -178.448987 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -41.244 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 1.316 (S_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: -458.093582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.093582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.778594 (E_RNA) where: Base-Base interactions energy: -289.424 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.211 local terms energy: -170.143622 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 1.685 (S_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: 134 Temperature: 0.900000 Total energy: -791.960866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.960866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.355058 (E_RNA) where: Base-Base interactions energy: -527.251 where: short stacking energy: -235.940 Base-Backbone interact. energy: -0.518 local terms energy: -264.585632 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -58.080 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -80.694 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -755.826892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.826892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.786370 (E_RNA) where: Base-Base interactions energy: -517.674 where: short stacking energy: -205.087 Base-Backbone interact. energy: 1.618 local terms energy: -240.730672 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -47.797 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -67.982 Dist. restrs. and SS energy: 0.959 (S_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: 134 Temperature: 1.000000 Total energy: -753.082220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.082220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.695503 (E_RNA) where: Base-Base interactions energy: -494.094 where: short stacking energy: -226.061 Base-Backbone interact. energy: -0.648 local terms energy: -258.953351 where: bonds (distance) C4'-P energy: -48.317 bonds (distance) P-C4' energy: -47.735 flat angles C4'-P-C4' energy: -53.090 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -77.451 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -722.419570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.419570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.071759 (E_RNA) where: Base-Base interactions energy: -472.549 where: short stacking energy: -223.345 Base-Backbone interact. energy: -0.124 local terms energy: -250.398523 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -71.513 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -714.574926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.574926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.707095 (E_RNA) where: Base-Base interactions energy: -499.232 where: short stacking energy: -216.356 Base-Backbone interact. energy: -0.406 local terms energy: -215.069181 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -37.128 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -562.855348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.855348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.189153 (E_RNA) where: Base-Base interactions energy: -362.366 where: short stacking energy: -165.499 Base-Backbone interact. energy: -1.099 local terms energy: -199.724524 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -535.401846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.401846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.200314 (E_RNA) where: Base-Base interactions energy: -346.655 where: short stacking energy: -161.042 Base-Backbone interact. energy: 0.290 local terms energy: -189.835612 where: bonds (distance) C4'-P energy: -37.496 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 0.798 (S_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: 134 Temperature: 1.250000 Total energy: -490.946934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.946934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.394766 (E_RNA) where: Base-Base interactions energy: -310.251 where: short stacking energy: -136.685 Base-Backbone interact. energy: 5.066 local terms energy: -186.209633 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -40.885 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. 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: -457.283661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.283661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.570739 (E_RNA) where: Base-Base interactions energy: -301.960 where: short stacking energy: -127.175 Base-Backbone interact. energy: -0.512 local terms energy: -155.099229 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -24.946 Dist. restrs. and SS energy: 0.287 (S_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: -439.725289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.725289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.557580 (E_RNA) where: Base-Base interactions energy: -286.831 where: short stacking energy: -130.035 Base-Backbone interact. energy: 1.490 local terms energy: -161.217387 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -36.341 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -23.465 Dist. restrs. and SS energy: 6.832 (S_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: 135 Temperature: 0.900000 Total energy: -799.461132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.461132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.680096 (E_RNA) where: Base-Base interactions energy: -545.769 where: short stacking energy: -241.668 Base-Backbone interact. energy: -0.147 local terms energy: -253.764173 where: bonds (distance) C4'-P energy: -51.898 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -76.434 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -763.592387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.592387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.930819 (E_RNA) where: Base-Base interactions energy: -515.386 where: short stacking energy: -224.930 Base-Backbone interact. energy: -0.216 local terms energy: -248.328854 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: 0.338 (S_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: 135 Temperature: 1.000000 Total energy: -749.468561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.468561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.655974 (E_RNA) where: Base-Base interactions energy: -491.880 where: short stacking energy: -225.238 Base-Backbone interact. energy: -0.235 local terms energy: -257.540136 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -72.772 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -702.663216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.663216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.803129 (E_RNA) where: Base-Base interactions energy: -464.793 where: short stacking energy: -198.803 Base-Backbone interact. energy: 0.298 local terms energy: -238.308172 where: bonds (distance) C4'-P energy: -40.614 bonds (distance) P-C4' energy: -46.210 flat angles C4'-P-C4' energy: -55.540 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -61.630 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -704.978956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.978956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.418350 (E_RNA) where: Base-Base interactions energy: -485.396 where: short stacking energy: -189.873 Base-Backbone interact. energy: -0.330 local terms energy: -219.692540 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -45.074 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -62.308 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -564.140289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.140289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769363 (E_RNA) where: Base-Base interactions energy: -362.077 where: short stacking energy: -171.929 Base-Backbone interact. energy: -1.218 local terms energy: -201.474854 where: bonds (distance) C4'-P energy: -34.520 bonds (distance) P-C4' energy: -34.827 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -48.000 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -533.462469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.462469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.766153 (E_RNA) where: Base-Base interactions energy: -334.548 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.897 local terms energy: -198.321392 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.304 (S_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: -504.726170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.726170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.573903 (E_RNA) where: Base-Base interactions energy: -320.125 where: short stacking energy: -137.921 Base-Backbone interact. energy: 0.204 local terms energy: -185.653040 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -44.607 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.848 (S_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: 135 Temperature: 1.300000 Total energy: -472.973832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.973832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.309189 (E_RNA) where: Base-Base interactions energy: -308.785 where: short stacking energy: -136.496 Base-Backbone interact. energy: 0.486 local terms energy: -165.009925 where: bonds (distance) C4'-P energy: -32.927 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.335 (S_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: -412.759121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.759121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.640902 (E_RNA) where: Base-Base interactions energy: -261.288 where: short stacking energy: -107.009 Base-Backbone interact. energy: 0.534 local terms energy: -154.886511 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -37.209 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -23.750 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -773.531652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.531652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.936244 (E_RNA) where: Base-Base interactions energy: -514.296 where: short stacking energy: -227.092 Base-Backbone interact. energy: -0.276 local terms energy: -259.364559 where: bonds (distance) C4'-P energy: -52.227 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -76.530 Dist. restrs. and SS energy: 0.405 (S_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: -780.890040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.890040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.097703 (E_RNA) where: Base-Base interactions energy: -528.547 where: short stacking energy: -235.230 Base-Backbone interact. energy: -0.112 local terms energy: -252.438579 where: bonds (distance) C4'-P energy: -45.619 bonds (distance) P-C4' energy: -40.659 flat angles C4'-P-C4' energy: -56.045 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -712.728951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.728951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.836001 (E_RNA) where: Base-Base interactions energy: -473.580 where: short stacking energy: -213.556 Base-Backbone interact. energy: -0.441 local terms energy: -238.814907 where: bonds (distance) C4'-P energy: -52.170 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -67.812 Dist. restrs. and SS energy: 0.107 (S_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: 136 Temperature: 1.050000 Total energy: -722.137873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.137873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.741572 (E_RNA) where: Base-Base interactions energy: -493.497 where: short stacking energy: -225.519 Base-Backbone interact. energy: 2.204 local terms energy: -231.449167 where: bonds (distance) C4'-P energy: -35.849 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -66.430 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -708.524360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.524360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.614402 (E_RNA) where: Base-Base interactions energy: -481.581 where: short stacking energy: -197.417 Base-Backbone interact. energy: 3.282 local terms energy: -230.315036 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -58.963 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -537.876130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.876130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.145299 (E_RNA) where: Base-Base interactions energy: -344.292 where: short stacking energy: -153.016 Base-Backbone interact. energy: 1.290 local terms energy: -196.143082 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -35.724 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -515.595431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.595431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.081940 (E_RNA) where: Base-Base interactions energy: -343.114 where: short stacking energy: -152.064 Base-Backbone interact. energy: -0.694 local terms energy: -172.273837 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -534.694124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.694124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.120576 (E_RNA) where: Base-Base interactions energy: -331.941 where: short stacking energy: -141.341 Base-Backbone interact. energy: -1.241 local terms energy: -201.938259 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -46.012 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.426 (S_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: 136 Temperature: 1.300000 Total energy: -485.525812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.525812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.838478 (E_RNA) where: Base-Base interactions energy: -310.189 where: short stacking energy: -135.976 Base-Backbone interact. energy: -0.503 local terms energy: -175.146500 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.313 (S_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: -458.811319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.811319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.964641 (E_RNA) where: Base-Base interactions energy: -277.994 where: short stacking energy: -124.103 Base-Backbone interact. energy: -0.768 local terms energy: -181.202982 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -778.948871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.948871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.082965 (E_RNA) where: Base-Base interactions energy: -523.337 where: short stacking energy: -222.415 Base-Backbone interact. energy: -0.290 local terms energy: -255.456459 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -51.792 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -72.392 Dist. restrs. and SS energy: 0.134 (S_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: 137 Temperature: 0.950000 Total energy: -784.594444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.594444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.646444 (E_RNA) where: Base-Base interactions energy: -519.744 where: short stacking energy: -220.488 Base-Backbone interact. energy: 1.211 local terms energy: -266.113228 where: bonds (distance) C4'-P energy: -52.859 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -53.292 flat angles P-C4'-P energy: -41.151 tors. eta vs tors. theta energy: -72.992 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -716.726860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.726860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.823333 (E_RNA) where: Base-Base interactions energy: -474.765 where: short stacking energy: -212.584 Base-Backbone interact. energy: 0.716 local terms energy: -242.774250 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -55.931 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -733.626698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.626698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.960633 (E_RNA) where: Base-Base interactions energy: -503.654 where: short stacking energy: -219.201 Base-Backbone interact. energy: -0.371 local terms energy: -229.935750 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -40.635 flat angles C4'-P-C4' energy: -41.893 flat angles P-C4'-P energy: -38.137 tors. eta vs tors. theta energy: -70.546 Dist. restrs. and SS energy: 0.334 (S_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: -710.864856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.864856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.092994 (E_RNA) where: Base-Base interactions energy: -485.622 where: short stacking energy: -221.301 Base-Backbone interact. energy: -0.162 local terms energy: -225.308466 where: bonds (distance) C4'-P energy: -35.404 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -72.564 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -549.472425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.472425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.585643 (E_RNA) where: Base-Base interactions energy: -346.681 where: short stacking energy: -154.658 Base-Backbone interact. energy: -2.207 local terms energy: -200.697089 where: bonds (distance) C4'-P energy: -35.665 bonds (distance) P-C4' energy: -50.134 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -517.646791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.646791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.779093 (E_RNA) where: Base-Base interactions energy: -316.264 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.561 local terms energy: -200.954237 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -50.617 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.132 (S_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: 137 Temperature: 1.250000 Total energy: -500.082794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.082794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.345364 (E_RNA) where: Base-Base interactions energy: -324.232 where: short stacking energy: -133.415 Base-Backbone interact. energy: 0.045 local terms energy: -176.159063 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. 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: -469.787580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.787580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.040479 (E_RNA) where: Base-Base interactions energy: -299.014 where: short stacking energy: -139.488 Base-Backbone interact. energy: 0.720 local terms energy: -172.746251 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -46.738 flat angles C4'-P-C4' energy: -37.079 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 1.253 (S_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: -423.783350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.783350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.361644 (E_RNA) where: Base-Base interactions energy: -268.204 where: short stacking energy: -113.303 Base-Backbone interact. energy: -2.446 local terms energy: -155.711668 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -45.031 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 2.578 (S_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: 138 Temperature: 0.900000 Total energy: -796.543958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.543958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.305326 (E_RNA) where: Base-Base interactions energy: -535.009 where: short stacking energy: -242.613 Base-Backbone interact. energy: -0.153 local terms energy: -262.143613 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -75.152 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -769.952798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.952798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.184836 (E_RNA) where: Base-Base interactions energy: -514.634 where: short stacking energy: -226.730 Base-Backbone interact. energy: -1.400 local terms energy: -254.150266 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -53.101 flat angles P-C4'-P energy: -40.671 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -750.361354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.361354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.515499 (E_RNA) where: Base-Base interactions energy: -506.957 where: short stacking energy: -223.905 Base-Backbone interact. energy: -0.436 local terms energy: -243.122629 where: bonds (distance) C4'-P energy: -39.112 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -39.947 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -709.924625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.924625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.229786 (E_RNA) where: Base-Base interactions energy: -471.977 where: short stacking energy: -222.159 Base-Backbone interact. energy: -0.192 local terms energy: -238.060160 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -68.084 Dist. restrs. and SS energy: 0.305 (S_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: -700.979924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.979924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.283134 (E_RNA) where: Base-Base interactions energy: -463.180 where: short stacking energy: -197.152 Base-Backbone interact. energy: -0.121 local terms energy: -237.982263 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -46.442 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -542.237593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.237593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650831 (E_RNA) where: Base-Base interactions energy: -346.104 where: short stacking energy: -151.002 Base-Backbone interact. energy: -0.101 local terms energy: -196.445224 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -32.854 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -532.248276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.248276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.478949 (E_RNA) where: Base-Base interactions energy: -344.209 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.116 local terms energy: -188.153009 where: bonds (distance) C4'-P energy: -43.049 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -29.291 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.231 (S_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: 138 Temperature: 1.250000 Total energy: -511.968934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.968934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.500305 (E_RNA) where: Base-Base interactions energy: -331.493 where: short stacking energy: -132.258 Base-Backbone interact. energy: -0.773 local terms energy: -180.234032 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. 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: -466.033494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.033494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.987555 (E_RNA) where: Base-Base interactions energy: -294.811 where: short stacking energy: -119.198 Base-Backbone interact. energy: 1.498 local terms energy: -174.674620 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 1.954 (S_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: -422.928434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.928434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.470748 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -109.857 Base-Backbone interact. energy: -0.555 local terms energy: -159.661800 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.542 (S_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: 139 Temperature: 0.900000 Total energy: -802.458546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.458546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.829857 (E_RNA) where: Base-Base interactions energy: -537.773 where: short stacking energy: -245.333 Base-Backbone interact. energy: -0.236 local terms energy: -264.820738 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -56.278 flat angles P-C4'-P energy: -38.369 tors. eta vs tors. theta energy: -84.258 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -760.391237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.391237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.758078 (E_RNA) where: Base-Base interactions energy: -526.312 where: short stacking energy: -214.190 Base-Backbone interact. energy: -1.106 local terms energy: -233.340104 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -50.716 flat angles P-C4'-P energy: -40.024 tors. eta vs tors. theta energy: -56.036 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -742.590601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.590601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.677699 (E_RNA) where: Base-Base interactions energy: -499.769 where: short stacking energy: -222.086 Base-Backbone interact. energy: -0.876 local terms energy: -244.032765 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -46.485 flat angles C4'-P-C4' energy: -52.589 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 2.087 (S_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: 139 Temperature: 1.050000 Total energy: -726.122557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.122557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.721788 (E_RNA) where: Base-Base interactions energy: -489.680 where: short stacking energy: -208.430 Base-Backbone interact. energy: -1.001 local terms energy: -236.040833 where: bonds (distance) C4'-P energy: -37.796 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -705.071454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.071454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.296313 (E_RNA) where: Base-Base interactions energy: -478.071 where: short stacking energy: -214.061 Base-Backbone interact. energy: 1.433 local terms energy: -228.658475 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -71.707 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -535.889503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.889503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.069647 (E_RNA) where: Base-Base interactions energy: -355.206 where: short stacking energy: -157.011 Base-Backbone interact. energy: 2.113 local terms energy: -182.976882 where: bonds (distance) C4'-P energy: -36.705 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -28.356 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -515.311150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.311150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.016243 (E_RNA) where: Base-Base interactions energy: -314.562 where: short stacking energy: -132.083 Base-Backbone interact. energy: 1.690 local terms energy: -203.144662 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -55.445 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -500.422399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.422399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.574016 (E_RNA) where: Base-Base interactions energy: -324.435 where: short stacking energy: -143.367 Base-Backbone interact. energy: -0.301 local terms energy: -175.838077 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -45.748 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.152 (S_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: 139 Temperature: 1.300000 Total energy: -491.501797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.501797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.663006 (E_RNA) where: Base-Base interactions energy: -320.605 where: short stacking energy: -129.253 Base-Backbone interact. energy: 0.174 local terms energy: -171.232041 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -38.761 Dist. restrs. and SS energy: 0.161 (S_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: -429.394358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.394358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.443307 (E_RNA) where: Base-Base interactions energy: -281.102 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.400 local terms energy: -147.941659 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.049 (S_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: 140 Temperature: 0.900000 Total energy: -801.541830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.541830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.735610 (E_RNA) where: Base-Base interactions energy: -540.263 where: short stacking energy: -232.641 Base-Backbone interact. energy: -0.264 local terms energy: -261.208829 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -38.967 tors. eta vs tors. theta energy: -75.988 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -753.486503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.486503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.600141 (E_RNA) where: Base-Base interactions energy: -521.078 where: short stacking energy: -209.480 Base-Backbone interact. energy: 0.804 local terms energy: -233.325411 where: bonds (distance) C4'-P energy: -35.527 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -49.254 flat angles P-C4'-P energy: -42.619 tors. eta vs tors. theta energy: -59.952 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -738.527754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.527754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.989565 (E_RNA) where: Base-Base interactions energy: -498.625 where: short stacking energy: -220.002 Base-Backbone interact. energy: -0.321 local terms energy: -240.043394 where: bonds (distance) C4'-P energy: -37.094 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -73.426 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -730.948474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.948474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.700501 (E_RNA) where: Base-Base interactions energy: -487.104 where: short stacking energy: -217.677 Base-Backbone interact. energy: -0.307 local terms energy: -246.288841 where: bonds (distance) C4'-P energy: -35.485 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -39.155 tors. eta vs tors. theta energy: -77.978 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -689.957491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.957491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.368386 (E_RNA) where: Base-Base interactions energy: -460.819 where: short stacking energy: -204.171 Base-Backbone interact. energy: -1.047 local terms energy: -229.502258 where: bonds (distance) C4'-P energy: -42.952 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -556.591973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.591973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.808275 (E_RNA) where: Base-Base interactions energy: -364.543 where: short stacking energy: -156.547 Base-Backbone interact. energy: -0.902 local terms energy: -192.363326 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -39.424 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -39.673 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -523.994335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.994335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.481329 (E_RNA) where: Base-Base interactions energy: -329.512 where: short stacking energy: -137.735 Base-Backbone interact. energy: -1.083 local terms energy: -193.887174 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -32.549 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -499.079882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.079882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307594 (E_RNA) where: Base-Base interactions energy: -327.185 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.843 local terms energy: -171.278712 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -49.789 flat angles C4'-P-C4' energy: -39.066 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.228 (S_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: 140 Temperature: 1.300000 Total energy: -450.592468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.592468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.119665 (E_RNA) where: Base-Base interactions energy: -284.613 where: short stacking energy: -146.154 Base-Backbone interact. energy: 2.794 local terms energy: -171.300485 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -35.033 Dist. restrs. and SS energy: 2.527 (S_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: -432.150159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.150159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.727099 (E_RNA) where: Base-Base interactions energy: -290.656 where: short stacking energy: -127.574 Base-Backbone interact. energy: -1.629 local terms energy: -140.442416 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -38.645 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -17.793 Dist. restrs. and SS energy: 0.577 (S_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: 141 Temperature: 0.900000 Total energy: -797.818617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.818617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.880352 (E_RNA) where: Base-Base interactions energy: -541.935 where: short stacking energy: -250.591 Base-Backbone interact. energy: -0.460 local terms energy: -255.485343 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -53.268 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -771.798190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.798190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.934982 (E_RNA) where: Base-Base interactions energy: -521.760 where: short stacking energy: -224.121 Base-Backbone interact. energy: 0.032 local terms energy: -250.206347 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -45.935 flat angles C4'-P-C4' energy: -51.054 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -65.120 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -738.592270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.592270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.016421 (E_RNA) where: Base-Base interactions energy: -506.493 where: short stacking energy: -218.720 Base-Backbone interact. energy: -0.067 local terms energy: -232.456471 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -65.452 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -734.026078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.026078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.704163 (E_RNA) where: Base-Base interactions energy: -489.715 where: short stacking energy: -216.618 Base-Backbone interact. energy: -0.317 local terms energy: -246.672719 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -47.636 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -71.027 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -688.105442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.105442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.148284 (E_RNA) where: Base-Base interactions energy: -463.209 where: short stacking energy: -210.315 Base-Backbone interact. energy: -1.224 local terms energy: -223.715576 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -43.654 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -63.143 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -545.363829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.363829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.490269 (E_RNA) where: Base-Base interactions energy: -351.247 where: short stacking energy: -144.077 Base-Backbone interact. energy: -0.352 local terms energy: -193.890824 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -505.550293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.550293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.659905 (E_RNA) where: Base-Base interactions energy: -315.496 where: short stacking energy: -147.649 Base-Backbone interact. energy: 0.129 local terms energy: -191.292481 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -483.406027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.406027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.143042 (E_RNA) where: Base-Base interactions energy: -329.556 where: short stacking energy: -144.105 Base-Backbone interact. energy: -2.115 local terms energy: -153.472277 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -38.251 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 1.737 (S_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: 141 Temperature: 1.300000 Total energy: -454.898602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.898602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.527109 (E_RNA) where: Base-Base interactions energy: -280.809 where: short stacking energy: -132.735 Base-Backbone interact. energy: -1.957 local terms energy: -172.761299 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.629 (S_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: -448.288278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.288278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.890947 (E_RNA) where: Base-Base interactions energy: -276.979 where: short stacking energy: -106.516 Base-Backbone interact. energy: -2.087 local terms energy: -169.824883 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -38.579 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -24.042 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -756.829826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.829826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.941520 (E_RNA) where: Base-Base interactions energy: -507.876 where: short stacking energy: -225.114 Base-Backbone interact. energy: -0.364 local terms energy: -248.701375 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -45.373 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -37.303 tors. eta vs tors. theta energy: -68.704 Dist. restrs. and SS energy: 0.112 (S_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: -794.727330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.727330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.797739 (E_RNA) where: Base-Base interactions energy: -535.064 where: short stacking energy: -256.194 Base-Backbone interact. energy: -1.363 local terms energy: -258.370413 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -82.694 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -759.455972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.455972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.641780 (E_RNA) where: Base-Base interactions energy: -519.001 where: short stacking energy: -218.741 Base-Backbone interact. energy: -1.026 local terms energy: -239.615030 where: bonds (distance) C4'-P energy: -47.374 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -47.400 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -731.801669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.801669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.824997 (E_RNA) where: Base-Base interactions energy: -504.872 where: short stacking energy: -220.712 Base-Backbone interact. energy: 2.090 local terms energy: -232.042755 where: bonds (distance) C4'-P energy: -36.495 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -49.651 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -76.108 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -679.976060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.976060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.276040 (E_RNA) where: Base-Base interactions energy: -441.849 where: short stacking energy: -186.787 Base-Backbone interact. energy: -1.021 local terms energy: -237.405798 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -49.001 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -61.207 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -536.463196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.463196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691749 (E_RNA) where: Base-Base interactions energy: -355.610 where: short stacking energy: -153.068 Base-Backbone interact. energy: -1.115 local terms energy: -179.967374 where: bonds (distance) C4'-P energy: -38.853 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -540.776753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.776753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.962370 (E_RNA) where: Base-Base interactions energy: -338.012 where: short stacking energy: -148.222 Base-Backbone interact. energy: 0.061 local terms energy: -203.011040 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -47.183 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -478.567689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.567689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.862171 (E_RNA) where: Base-Base interactions energy: -302.163 where: short stacking energy: -126.463 Base-Backbone interact. energy: -0.434 local terms energy: -176.265380 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.294 (S_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: 142 Temperature: 1.300000 Total energy: -465.072730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.072730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.290230 (E_RNA) where: Base-Base interactions energy: -318.394 where: short stacking energy: -132.619 Base-Backbone interact. energy: -0.516 local terms energy: -146.379700 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.217 (S_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: 142 Temperature: 1.350000 Total energy: -444.208784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.208784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.415126 (E_RNA) where: Base-Base interactions energy: -284.066 where: short stacking energy: -108.469 Base-Backbone interact. energy: -1.014 local terms energy: -159.334947 where: bonds (distance) C4'-P energy: -35.342 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -37.346 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -772.701784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.701784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.839609 (E_RNA) where: Base-Base interactions energy: -528.424 where: short stacking energy: -232.309 Base-Backbone interact. energy: -1.446 local terms energy: -242.969269 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -53.118 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -62.956 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -760.297659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.297659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.606155 (E_RNA) where: Base-Base interactions energy: -514.785 where: short stacking energy: -242.714 Base-Backbone interact. energy: -0.564 local terms energy: -245.256481 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -43.620 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -73.059 Dist. restrs. and SS energy: 0.308 (S_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: -779.945360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.945360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.009717 (E_RNA) where: Base-Base interactions energy: -524.389 where: short stacking energy: -236.424 Base-Backbone interact. energy: -0.328 local terms energy: -255.292349 where: bonds (distance) C4'-P energy: -48.523 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -74.740 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -731.770251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.770251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.080258 (E_RNA) where: Base-Base interactions energy: -504.319 where: short stacking energy: -212.530 Base-Backbone interact. energy: 1.468 local terms energy: -231.229116 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -48.848 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -683.295614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.295614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.442107 (E_RNA) where: Base-Base interactions energy: -461.610 where: short stacking energy: -189.333 Base-Backbone interact. energy: 1.055 local terms energy: -222.887829 where: bonds (distance) C4'-P energy: -34.960 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -544.456492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.456492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.711713 (E_RNA) where: Base-Base interactions energy: -344.590 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.660 local terms energy: -199.460984 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -49.027 flat angles C4'-P-C4' energy: -49.610 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -513.722926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.722926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.167417 (E_RNA) where: Base-Base interactions energy: -314.364 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.399 local terms energy: -199.404354 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -499.501258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.501258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.752923 (E_RNA) where: Base-Base interactions energy: -331.082 where: short stacking energy: -145.299 Base-Backbone interact. energy: -0.841 local terms energy: -167.829888 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -435.760803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.760803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.080030 (E_RNA) where: Base-Base interactions energy: -281.208 where: short stacking energy: -133.503 Base-Backbone interact. energy: 3.483 local terms energy: -159.354779 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -38.313 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 1.319 (S_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: 143 Temperature: 1.350000 Total energy: -441.568035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.568035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.043729 (E_RNA) where: Base-Base interactions energy: -289.276 where: short stacking energy: -138.322 Base-Backbone interact. energy: -1.008 local terms energy: -151.759414 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -17.091 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -798.170386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.170386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.203194 (E_RNA) where: Base-Base interactions energy: -534.245 where: short stacking energy: -241.831 Base-Backbone interact. energy: 0.465 local terms energy: -264.422279 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -49.069 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -76.802 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -754.458919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.458919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.593039 (E_RNA) where: Base-Base interactions energy: -504.447 where: short stacking energy: -225.112 Base-Backbone interact. energy: 2.915 local terms energy: -253.061260 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -56.100 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -71.761 Dist. restrs. and SS energy: 0.134 (S_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: -783.745142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.745142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.384959 (E_RNA) where: Base-Base interactions energy: -527.448 where: short stacking energy: -227.789 Base-Backbone interact. energy: -0.584 local terms energy: -256.353385 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -50.872 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -75.397 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -734.593578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.593578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.940112 (E_RNA) where: Base-Base interactions energy: -495.607 where: short stacking energy: -218.866 Base-Backbone interact. energy: 0.725 local terms energy: -242.057647 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -74.215 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -640.531533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.531533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.743591 (E_RNA) where: Base-Base interactions energy: -434.465 where: short stacking energy: -183.467 Base-Backbone interact. energy: -0.762 local terms energy: -205.516921 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -53.667 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -531.595159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.595159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.819926 (E_RNA) where: Base-Base interactions energy: -340.713 where: short stacking energy: -150.295 Base-Backbone interact. energy: 1.408 local terms energy: -192.514102 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -506.045533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.045533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816218 (E_RNA) where: Base-Base interactions energy: -309.099 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.621 local terms energy: -197.096472 where: bonds (distance) C4'-P energy: -47.622 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -40.460 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -493.127821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.127821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.231235 (E_RNA) where: Base-Base interactions energy: -316.658 where: short stacking energy: -147.402 Base-Backbone interact. energy: 2.556 local terms energy: -182.128619 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -48.323 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 3.103 (S_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: 144 Temperature: 1.300000 Total energy: -482.234413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.234413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.970746 (E_RNA) where: Base-Base interactions energy: -322.539 where: short stacking energy: -142.154 Base-Backbone interact. energy: 1.241 local terms energy: -161.672266 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -443.559090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.559090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.701511 (E_RNA) where: Base-Base interactions energy: -282.318 where: short stacking energy: -135.608 Base-Backbone interact. energy: 1.364 local terms energy: -162.747521 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -788.751290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.751290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.867002 (E_RNA) where: Base-Base interactions energy: -528.226 where: short stacking energy: -237.283 Base-Backbone interact. energy: -1.350 local terms energy: -259.290955 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -51.334 flat angles C4'-P-C4' energy: -53.540 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -74.861 Dist. restrs. and SS energy: 0.116 (S_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: 145 Temperature: 0.950000 Total energy: -784.907770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.907770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.040324 (E_RNA) where: Base-Base interactions energy: -536.662 where: short stacking energy: -238.161 Base-Backbone interact. energy: -0.327 local terms energy: -248.051502 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -40.309 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -75.672 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -753.449083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.449083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.882757 (E_RNA) where: Base-Base interactions energy: -508.636 where: short stacking energy: -222.267 Base-Backbone interact. energy: 0.506 local terms energy: -245.753040 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -78.230 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -737.031732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.031732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.819420 (E_RNA) where: Base-Base interactions energy: -499.415 where: short stacking energy: -215.328 Base-Backbone interact. energy: -0.373 local terms energy: -239.031789 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -69.036 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -663.370389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.370389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.548881 (E_RNA) where: Base-Base interactions energy: -439.611 where: short stacking energy: -190.896 Base-Backbone interact. energy: -0.498 local terms energy: -223.439794 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -49.548 flat angles C4'-P-C4' energy: -44.392 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -56.676 Dist. restrs. and SS energy: 0.178 (S_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: 145 Temperature: 1.150000 Total energy: -533.175039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.175039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.531671 (E_RNA) where: Base-Base interactions energy: -340.001 where: short stacking energy: -163.129 Base-Backbone interact. energy: -0.345 local terms energy: -193.185506 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.357 (S_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: 145 Temperature: 1.200000 Total energy: -562.858911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.858911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.063660 (E_RNA) where: Base-Base interactions energy: -364.239 where: short stacking energy: -173.521 Base-Backbone interact. energy: 1.242 local terms energy: -200.066482 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -38.187 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -540.410288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.410288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.192742 (E_RNA) where: Base-Base interactions energy: -345.360 where: short stacking energy: -154.785 Base-Backbone interact. energy: 0.583 local terms energy: -196.415280 where: bonds (distance) C4'-P energy: -36.364 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -28.689 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.782 (S_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: 145 Temperature: 1.300000 Total energy: -463.663639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.663639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.735954 (E_RNA) where: Base-Base interactions energy: -297.717 where: short stacking energy: -135.583 Base-Backbone interact. energy: 2.051 local terms energy: -168.069687 where: bonds (distance) C4'-P energy: -40.363 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -471.530221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.530221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.114909 (E_RNA) where: Base-Base interactions energy: -285.608 where: short stacking energy: -112.901 Base-Backbone interact. energy: -0.249 local terms energy: -186.258465 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -46.286 flat angles P-C4'-P energy: -28.415 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.585 (S_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: 146 Temperature: 0.900000 Total energy: -789.268986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.268986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.368224 (E_RNA) where: Base-Base interactions energy: -538.226 where: short stacking energy: -223.434 Base-Backbone interact. energy: -0.538 local terms energy: -250.603782 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -50.171 flat angles C4'-P-C4' energy: -54.942 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -76.917 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -779.606768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.606768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.719384 (E_RNA) where: Base-Base interactions energy: -527.608 where: short stacking energy: -235.798 Base-Backbone interact. energy: -0.439 local terms energy: -251.671729 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -40.515 tors. eta vs tors. theta energy: -71.661 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -757.772253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.772253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.347115 (E_RNA) where: Base-Base interactions energy: -507.132 where: short stacking energy: -219.301 Base-Backbone interact. energy: -0.045 local terms energy: -253.170117 where: bonds (distance) C4'-P energy: -39.878 bonds (distance) P-C4' energy: -50.902 flat angles C4'-P-C4' energy: -52.339 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -74.437 Dist. restrs. and SS energy: 2.575 (S_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: 146 Temperature: 1.050000 Total energy: -719.765382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.765382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.130141 (E_RNA) where: Base-Base interactions energy: -471.096 where: short stacking energy: -206.261 Base-Backbone interact. energy: -1.060 local terms energy: -247.974135 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -666.262079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.262079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.409428 (E_RNA) where: Base-Base interactions energy: -443.486 where: short stacking energy: -199.488 Base-Backbone interact. energy: -0.679 local terms energy: -222.244576 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -38.329 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -62.427 Dist. restrs. and SS energy: 0.147 (S_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: 146 Temperature: 1.150000 Total energy: -551.880214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.880214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.136199 (E_RNA) where: Base-Base interactions energy: -346.962 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.231 local terms energy: -204.943898 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -578.432179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.432179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.727047 (E_RNA) where: Base-Base interactions energy: -388.218 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.749 local terms energy: -189.760248 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -38.417 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.295 (S_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: -535.139978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.139978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.224143 (E_RNA) where: Base-Base interactions energy: -348.171 where: short stacking energy: -130.873 Base-Backbone interact. energy: -1.122 local terms energy: -185.931282 where: bonds (distance) C4'-P energy: -37.774 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -492.897370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.897370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.557116 (E_RNA) where: Base-Base interactions energy: -309.276 where: short stacking energy: -129.893 Base-Backbone interact. energy: 0.020 local terms energy: -184.301059 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.660 (S_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: 146 Temperature: 1.350000 Total energy: -423.799373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.799373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.146503 (E_RNA) where: Base-Base interactions energy: -261.210 where: short stacking energy: -102.697 Base-Backbone interact. energy: -1.360 local terms energy: -161.576180 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -44.834 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.347 (S_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: 147 Temperature: 0.900000 Total energy: -799.100268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.100268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.561300 (E_RNA) where: Base-Base interactions energy: -540.390 where: short stacking energy: -235.989 Base-Backbone interact. energy: -1.558 local terms energy: -257.613828 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -75.063 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -773.366715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.366715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.471476 (E_RNA) where: Base-Base interactions energy: -515.812 where: short stacking energy: -241.496 Base-Backbone interact. energy: -0.326 local terms energy: -257.333361 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -34.269 tors. eta vs tors. theta energy: -73.866 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -758.658252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.658252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.477630 (E_RNA) where: Base-Base interactions energy: -508.672 where: short stacking energy: -231.804 Base-Backbone interact. energy: -0.058 local terms energy: -251.748226 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -50.339 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -79.791 Dist. restrs. and SS energy: 1.819 (S_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: 147 Temperature: 1.050000 Total energy: -708.561556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.561556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.021069 (E_RNA) where: Base-Base interactions energy: -480.252 where: short stacking energy: -208.203 Base-Backbone interact. energy: -0.295 local terms energy: -228.473596 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -668.448003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.448003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.724953 (E_RNA) where: Base-Base interactions energy: -453.766 where: short stacking energy: -203.316 Base-Backbone interact. energy: -1.327 local terms energy: -213.632360 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -60.448 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -617.159624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.159624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.369370 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -183.555 Base-Backbone interact. energy: -1.223 local terms energy: -202.081935 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -520.476432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.476432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.050049 (E_RNA) where: Base-Base interactions energy: -326.265 where: short stacking energy: -153.345 Base-Backbone interact. energy: 1.582 local terms energy: -196.366923 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -39.467 flat angles C4'-P-C4' energy: -36.623 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.574 (S_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: -513.565582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.565582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.085115 (E_RNA) where: Base-Base interactions energy: -338.777 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.713 local terms energy: -174.595624 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -30.339 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -477.507863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.507863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.684433 (E_RNA) where: Base-Base interactions energy: -304.154 where: short stacking energy: -137.671 Base-Backbone interact. energy: 0.761 local terms energy: -174.292031 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -27.313 tors. eta vs tors. theta energy: -32.235 Dist. restrs. and SS energy: 0.177 (S_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: 147 Temperature: 1.350000 Total energy: -416.588212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.588212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.222448 (E_RNA) where: Base-Base interactions energy: -242.852 where: short stacking energy: -105.416 Base-Backbone interact. energy: 4.556 local terms energy: -178.926019 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -52.472 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -24.981 Dist. restrs. and SS energy: 0.634 (S_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: 148 Temperature: 0.900000 Total energy: -802.729512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.729512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.821190 (E_RNA) where: Base-Base interactions energy: -550.983 where: short stacking energy: -238.699 Base-Backbone interact. energy: -0.395 local terms energy: -251.443007 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -49.277 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -70.722 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -765.743707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.743707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.249477 (E_RNA) where: Base-Base interactions energy: -508.421 where: short stacking energy: -217.807 Base-Backbone interact. energy: -0.656 local terms energy: -257.172031 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -41.742 tors. eta vs tors. theta energy: -75.082 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -750.700963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.700963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.195119 (E_RNA) where: Base-Base interactions energy: -511.464 where: short stacking energy: -223.605 Base-Backbone interact. energy: -0.006 local terms energy: -239.725036 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -39.004 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -72.084 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -750.302748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.302748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.162918 (E_RNA) where: Base-Base interactions energy: -515.793 where: short stacking energy: -224.278 Base-Backbone interact. energy: -0.131 local terms energy: -236.238732 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -38.247 flat angles C4'-P-C4' energy: -50.666 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -75.479 Dist. restrs. and SS energy: 1.860 (S_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: 148 Temperature: 1.100000 Total energy: -640.064161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.064161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.085212 (E_RNA) where: Base-Base interactions energy: -412.954 where: short stacking energy: -178.687 Base-Backbone interact. energy: -1.058 local terms energy: -226.074063 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -38.744 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -654.078232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.078232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.262442 (E_RNA) where: Base-Base interactions energy: -439.231 where: short stacking energy: -191.637 Base-Backbone interact. energy: -0.173 local terms energy: -214.858247 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -46.904 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: 0.184 (S_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: -501.588229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.588229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.938435 (E_RNA) where: Base-Base interactions energy: -319.740 where: short stacking energy: -131.066 Base-Backbone interact. energy: 3.085 local terms energy: -189.283345 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -46.341 flat angles C4'-P-C4' energy: -44.669 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -518.335669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.335669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.608039 (E_RNA) where: Base-Base interactions energy: -336.752 where: short stacking energy: -162.817 Base-Backbone interact. energy: 0.418 local terms energy: -183.274259 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -44.837 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -461.951737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.951737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.135756 (E_RNA) where: Base-Base interactions energy: -308.863 where: short stacking energy: -126.255 Base-Backbone interact. energy: 0.356 local terms energy: -153.628189 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.184 (S_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: 148 Temperature: 1.350000 Total energy: -428.493617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.493617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.450476 (E_RNA) where: Base-Base interactions energy: -267.802 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.715 local terms energy: -160.933709 where: bonds (distance) C4'-P energy: -34.678 bonds (distance) P-C4' energy: -36.279 flat angles C4'-P-C4' energy: -40.553 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.957 (S_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: 149 Temperature: 0.900000 Total energy: -805.168282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.168282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.339417 (E_RNA) where: Base-Base interactions energy: -536.296 where: short stacking energy: -231.582 Base-Backbone interact. energy: -0.869 local terms energy: -268.173910 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -56.702 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -79.849 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -772.983267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.983267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.338395 (E_RNA) where: Base-Base interactions energy: -525.961 where: short stacking energy: -219.558 Base-Backbone interact. energy: 0.743 local terms energy: -248.120503 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -44.342 flat angles P-C4'-P energy: -34.303 tors. eta vs tors. theta energy: -75.636 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -753.203605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.203605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.304154 (E_RNA) where: Base-Base interactions energy: -511.058 where: short stacking energy: -219.539 Base-Backbone interact. energy: -0.382 local terms energy: -241.864592 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -48.833 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -36.296 tors. eta vs tors. theta energy: -64.717 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -735.506447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.506447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.695580 (E_RNA) where: Base-Base interactions energy: -509.106 where: short stacking energy: -229.890 Base-Backbone interact. energy: -1.117 local terms energy: -227.472325 where: bonds (distance) C4'-P energy: -34.587 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -76.850 Dist. restrs. and SS energy: 2.189 (S_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: 149 Temperature: 1.100000 Total energy: -658.600756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.600756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.701482 (E_RNA) where: Base-Base interactions energy: -428.080 where: short stacking energy: -180.992 Base-Backbone interact. energy: -0.229 local terms energy: -230.392729 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -64.893 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -680.152235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.152235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.245935 (E_RNA) where: Base-Base interactions energy: -460.292 where: short stacking energy: -186.876 Base-Backbone interact. energy: 0.115 local terms energy: -220.069237 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -34.900 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -31.333 tors. eta vs tors. theta energy: -62.061 Dist. restrs. and SS energy: 0.094 (S_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: -527.816035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.816035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.762680 (E_RNA) where: Base-Base interactions energy: -345.595 where: short stacking energy: -157.372 Base-Backbone interact. energy: -1.653 local terms energy: -185.514352 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -37.931 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -523.192092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.192092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.810970 (E_RNA) where: Base-Base interactions energy: -333.676 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.910 local terms energy: -189.225168 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -28.543 tors. eta vs tors. theta energy: -45.062 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -453.926035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.926035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.055667 (E_RNA) where: Base-Base interactions energy: -280.935 where: short stacking energy: -122.118 Base-Backbone interact. energy: 1.659 local terms energy: -174.779121 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.130 (S_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: 149 Temperature: 1.350000 Total energy: -434.283755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.283755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.807216 (E_RNA) where: Base-Base interactions energy: -276.616 where: short stacking energy: -116.935 Base-Backbone interact. energy: -0.275 local terms energy: -159.916282 where: bonds (distance) C4'-P energy: -35.562 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -789.358037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.358037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.654672 (E_RNA) where: Base-Base interactions energy: -526.378 where: short stacking energy: -233.204 Base-Backbone interact. energy: -1.063 local terms energy: -262.213235 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -39.887 flat angles C4'-P-C4' energy: -52.730 flat angles P-C4'-P energy: -39.691 tors. eta vs tors. theta energy: -79.974 Dist. restrs. and SS energy: 0.297 (S_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: -777.611765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.611765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.782837 (E_RNA) where: Base-Base interactions energy: -545.099 where: short stacking energy: -234.315 Base-Backbone interact. energy: -0.332 local terms energy: -232.352209 where: bonds (distance) C4'-P energy: -34.946 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -68.964 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -750.930904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.930904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.765175 (E_RNA) where: Base-Base interactions energy: -523.622 where: short stacking energy: -231.938 Base-Backbone interact. energy: -0.217 local terms energy: -228.926286 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -73.768 Dist. restrs. and SS energy: 1.834 (S_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: 150 Temperature: 1.050000 Total energy: -713.995022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.995022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.297356 (E_RNA) where: Base-Base interactions energy: -475.953 where: short stacking energy: -224.362 Base-Backbone interact. energy: -0.027 local terms energy: -238.317051 where: bonds (distance) C4'-P energy: -42.599 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -69.392 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -650.753984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.753984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.800072 (E_RNA) where: Base-Base interactions energy: -438.994 where: short stacking energy: -188.528 Base-Backbone interact. energy: -0.148 local terms energy: -211.657643 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -43.156 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -57.258 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -664.934480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.934480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.226068 (E_RNA) where: Base-Base interactions energy: -454.833 where: short stacking energy: -192.088 Base-Backbone interact. energy: -0.795 local terms energy: -209.598478 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -46.770 flat angles P-C4'-P energy: -33.991 tors. eta vs tors. theta energy: -55.547 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -501.192656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.192656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.833564 (E_RNA) where: Base-Base interactions energy: -328.340 where: short stacking energy: -142.567 Base-Backbone interact. energy: -0.788 local terms energy: -172.704802 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -36.249 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.641 (S_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: -499.400947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.400947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.627195 (E_RNA) where: Base-Base interactions energy: -330.179 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.073 local terms energy: -169.375219 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -474.860574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.860574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.732513 (E_RNA) where: Base-Base interactions energy: -303.858 where: short stacking energy: -132.032 Base-Backbone interact. energy: -0.217 local terms energy: -172.657725 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -37.824 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 1.872 (S_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: 150 Temperature: 1.350000 Total energy: -463.461766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.461766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.671926 (E_RNA) where: Base-Base interactions energy: -304.401 where: short stacking energy: -128.184 Base-Backbone interact. energy: 0.256 local terms energy: -159.526765 where: bonds (distance) C4'-P energy: -39.460 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -31.043 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -804.116190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.116190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.180992 (E_RNA) where: Base-Base interactions energy: -542.225 where: short stacking energy: -239.925 Base-Backbone interact. energy: -1.681 local terms energy: -260.275143 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -74.676 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -788.710603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.710603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.000055 (E_RNA) where: Base-Base interactions energy: -535.776 where: short stacking energy: -233.752 Base-Backbone interact. energy: -0.650 local terms energy: -254.574231 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -44.416 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -78.160 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -775.608756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.608756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.925285 (E_RNA) where: Base-Base interactions energy: -528.788 where: short stacking energy: -230.353 Base-Backbone interact. energy: -0.751 local terms energy: -246.385597 where: bonds (distance) C4'-P energy: -43.868 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: 0.317 (S_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: 151 Temperature: 1.050000 Total energy: -667.338706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.338706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.637622 (E_RNA) where: Base-Base interactions energy: -438.033 where: short stacking energy: -196.186 Base-Backbone interact. energy: -0.416 local terms energy: -229.188559 where: bonds (distance) C4'-P energy: -36.576 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -59.981 Dist. restrs. and SS energy: 0.299 (S_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: 151 Temperature: 1.100000 Total energy: -713.158339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.158339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.455927 (E_RNA) where: Base-Base interactions energy: -474.882 where: short stacking energy: -200.419 Base-Backbone interact. energy: 2.613 local terms energy: -241.187734 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -66.564 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -642.114122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.114122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.221877 (E_RNA) where: Base-Base interactions energy: -433.118 where: short stacking energy: -176.195 Base-Backbone interact. energy: -0.087 local terms energy: -209.017015 where: bonds (distance) C4'-P energy: -40.113 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -494.738190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.135774 (E_RNA) where: Base-Base interactions energy: -327.456 where: short stacking energy: -151.394 Base-Backbone interact. energy: -1.061 local terms energy: -166.618947 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.398 (S_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: -522.737031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.737031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.229992 (E_RNA) where: Base-Base interactions energy: -335.574 where: short stacking energy: -148.917 Base-Backbone interact. energy: 0.222 local terms energy: -187.878184 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -447.645537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.645537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.415058 (E_RNA) where: Base-Base interactions energy: -276.148 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.204 local terms energy: -172.063031 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.770 (S_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: 151 Temperature: 1.350000 Total energy: -456.209097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.209097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.619109 (E_RNA) where: Base-Base interactions energy: -300.584 where: short stacking energy: -119.034 Base-Backbone interact. energy: -0.981 local terms energy: -155.054710 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -796.834548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.834548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.003411 (E_RNA) where: Base-Base interactions energy: -532.431 where: short stacking energy: -225.444 Base-Backbone interact. energy: -0.807 local terms energy: -263.765608 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -39.257 tors. eta vs tors. theta energy: -74.548 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -780.897737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.897737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.643785 (E_RNA) where: Base-Base interactions energy: -523.037 where: short stacking energy: -230.726 Base-Backbone interact. energy: -1.037 local terms energy: -259.570115 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -55.022 flat angles P-C4'-P energy: -39.647 tors. eta vs tors. theta energy: -72.567 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -750.097028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.097028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.222366 (E_RNA) where: Base-Base interactions energy: -522.116 where: short stacking energy: -215.077 Base-Backbone interact. energy: -0.792 local terms energy: -227.314559 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -64.290 Dist. restrs. and SS energy: 0.125 (S_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: 152 Temperature: 1.050000 Total energy: -644.717189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.717189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.050674 (E_RNA) where: Base-Base interactions energy: -415.201 where: short stacking energy: -188.674 Base-Backbone interact. energy: -0.544 local terms energy: -229.305831 where: bonds (distance) C4'-P energy: -48.494 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -59.524 Dist. restrs. and SS energy: 0.333 (S_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: 152 Temperature: 1.100000 Total energy: -719.499042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.499042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.019664 (E_RNA) where: Base-Base interactions energy: -494.142 where: short stacking energy: -211.765 Base-Backbone interact. energy: -0.886 local terms energy: -224.991559 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -40.954 flat angles C4'-P-C4' energy: -52.328 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -60.509 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -650.931801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.931801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.202633 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -176.334 Base-Backbone interact. energy: -0.608 local terms energy: -227.690652 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -58.468 Dist. restrs. and SS energy: 0.271 (S_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: 152 Temperature: 1.200000 Total energy: -542.367816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.367816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.435830 (E_RNA) where: Base-Base interactions energy: -375.102 where: short stacking energy: -168.371 Base-Backbone interact. energy: -1.312 local terms energy: -166.021784 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -40.686 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -512.772483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.772483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.273125 (E_RNA) where: Base-Base interactions energy: -321.311 where: short stacking energy: -145.225 Base-Backbone interact. energy: -1.571 local terms energy: -190.390763 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -33.830 Dist. restrs. and SS energy: 0.501 (S_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: 152 Temperature: 1.300000 Total energy: -462.703480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.703480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.864605 (E_RNA) where: Base-Base interactions energy: -297.136 where: short stacking energy: -142.944 Base-Backbone interact. energy: -0.938 local terms energy: -165.790643 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -405.526444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.526444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.099375 (E_RNA) where: Base-Base interactions energy: -255.586 where: short stacking energy: -101.912 Base-Backbone interact. energy: -0.611 local terms energy: -151.902111 where: bonds (distance) C4'-P energy: -42.100 bonds (distance) P-C4' energy: -42.977 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -792.199212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.199212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.558257 (E_RNA) where: Base-Base interactions energy: -541.701 where: short stacking energy: -241.045 Base-Backbone interact. energy: -0.868 local terms energy: -249.988977 where: bonds (distance) C4'-P energy: -36.856 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -54.194 flat angles P-C4'-P energy: -36.797 tors. eta vs tors. theta energy: -77.520 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -783.463648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.463648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.291320 (E_RNA) where: Base-Base interactions energy: -523.999 where: short stacking energy: -231.277 Base-Backbone interact. energy: -0.046 local terms energy: -262.246734 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -75.292 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -763.686253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.686253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.081605 (E_RNA) where: Base-Base interactions energy: -519.339 where: short stacking energy: -227.087 Base-Backbone interact. energy: -1.530 local terms energy: -243.213090 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -54.320 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -68.741 Dist. restrs. and SS energy: 0.395 (S_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: 153 Temperature: 1.050000 Total energy: -698.894071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.894071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.339816 (E_RNA) where: Base-Base interactions energy: -465.417 where: short stacking energy: -199.533 Base-Backbone interact. energy: -0.291 local terms energy: -233.631806 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -46.070 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -65.090 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -635.008305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.008305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.143084 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -175.558 Base-Backbone interact. energy: 1.026 local terms energy: -227.870130 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -58.333 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -647.589085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.589085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.875826 (E_RNA) where: Base-Base interactions energy: -436.170 where: short stacking energy: -181.544 Base-Backbone interact. energy: -0.274 local terms energy: -211.431657 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -41.108 flat angles P-C4'-P energy: -39.394 tors. eta vs tors. theta energy: -56.277 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -511.142901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.142901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.423244 (E_RNA) where: Base-Base interactions energy: -323.140 where: short stacking energy: -149.037 Base-Backbone interact. energy: 1.332 local terms energy: -189.615755 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -38.915 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.280 (S_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: 153 Temperature: 1.250000 Total energy: -507.851774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.851774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.282655 (E_RNA) where: Base-Base interactions energy: -310.199 where: short stacking energy: -130.438 Base-Backbone interact. energy: -1.077 local terms energy: -197.006163 where: bonds (distance) C4'-P energy: -48.717 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. 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: -494.537278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.537278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.907173 (E_RNA) where: Base-Base interactions energy: -316.561 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.655 local terms energy: -177.690950 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -38.926 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -442.814761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.814761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.049453 (E_RNA) where: Base-Base interactions energy: -284.621 where: short stacking energy: -122.901 Base-Backbone interact. energy: -0.749 local terms energy: -159.679724 where: bonds (distance) C4'-P energy: -39.882 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -792.231961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.231961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.282592 (E_RNA) where: Base-Base interactions energy: -527.183 where: short stacking energy: -232.909 Base-Backbone interact. energy: 0.744 local terms energy: -267.843216 where: bonds (distance) C4'-P energy: -52.209 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -73.205 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -778.338703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.338703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.703877 (E_RNA) where: Base-Base interactions energy: -534.092 where: short stacking energy: -235.016 Base-Backbone interact. energy: -0.513 local terms energy: -244.099174 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -69.762 Dist. restrs. and SS energy: 0.365 (S_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: 154 Temperature: 1.000000 Total energy: -760.771754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.771754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.925878 (E_RNA) where: Base-Base interactions energy: -515.591 where: short stacking energy: -219.320 Base-Backbone interact. energy: 0.209 local terms energy: -245.543880 where: bonds (distance) C4'-P energy: -49.061 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -56.880 flat angles P-C4'-P energy: -29.063 tors. eta vs tors. theta energy: -70.011 Dist. restrs. and SS energy: 0.154 (S_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: 154 Temperature: 1.050000 Total energy: -720.648251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.648251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.805826 (E_RNA) where: Base-Base interactions energy: -496.425 where: short stacking energy: -212.467 Base-Backbone interact. energy: 0.965 local terms energy: -225.346353 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -617.308710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.308710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.061383 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -175.104 Base-Backbone interact. energy: 0.992 local terms energy: -206.876769 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -646.141418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.141418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.755837 (E_RNA) where: Base-Base interactions energy: -438.701 where: short stacking energy: -192.586 Base-Backbone interact. energy: 0.093 local terms energy: -208.147893 where: bonds (distance) C4'-P energy: -39.352 bonds (distance) P-C4' energy: -35.494 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.614 (S_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: -534.695283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.695283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.861053 (E_RNA) where: Base-Base interactions energy: -347.543 where: short stacking energy: -141.494 Base-Backbone interact. energy: -1.568 local terms energy: -185.750459 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -36.190 Dist. restrs. and SS energy: 0.166 (S_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: 154 Temperature: 1.250000 Total energy: -495.240326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.240326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.468970 (E_RNA) where: Base-Base interactions energy: -324.778 where: short stacking energy: -137.762 Base-Backbone interact. energy: 4.112 local terms energy: -174.802728 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. 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: -473.275870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.275870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.380873 (E_RNA) where: Base-Base interactions energy: -306.696 where: short stacking energy: -128.270 Base-Backbone interact. energy: -0.844 local terms energy: -165.840507 where: bonds (distance) C4'-P energy: -37.561 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -440.267287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.267287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.559012 (E_RNA) where: Base-Base interactions energy: -272.444 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.170 local terms energy: -167.945573 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -37.056 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -808.364555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.364555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.439402 (E_RNA) where: Base-Base interactions energy: -551.694 where: short stacking energy: -251.778 Base-Backbone interact. energy: 0.376 local terms energy: -259.121409 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -52.066 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -76.794 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -792.741269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.741269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.914881 (E_RNA) where: Base-Base interactions energy: -542.370 where: short stacking energy: -250.238 Base-Backbone interact. energy: -0.876 local terms energy: -249.668769 where: bonds (distance) C4'-P energy: -38.407 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -52.295 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -75.657 Dist. restrs. and SS energy: 0.174 (S_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: 155 Temperature: 1.000000 Total energy: -735.736296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.736296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.973799 (E_RNA) where: Base-Base interactions energy: -507.251 where: short stacking energy: -211.386 Base-Backbone interact. energy: -0.535 local terms energy: -228.187108 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -49.625 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -60.681 Dist. restrs. and SS energy: 0.238 (S_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: 155 Temperature: 1.050000 Total energy: -726.476433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.476433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.730006 (E_RNA) where: Base-Base interactions energy: -496.159 where: short stacking energy: -212.133 Base-Backbone interact. energy: -0.179 local terms energy: -230.391463 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -43.690 flat angles C4'-P-C4' energy: -45.232 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -65.967 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -602.090313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.090313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.189549 (E_RNA) where: Base-Base interactions energy: -391.484 where: short stacking energy: -162.406 Base-Backbone interact. energy: -1.024 local terms energy: -209.681977 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -642.984674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.984674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.472976 (E_RNA) where: Base-Base interactions energy: -426.009 where: short stacking energy: -169.149 Base-Backbone interact. energy: 0.223 local terms energy: -217.687035 where: bonds (distance) C4'-P energy: -41.349 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.488 (S_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: -495.612136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.612136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.821725 (E_RNA) where: Base-Base interactions energy: -296.979 where: short stacking energy: -125.536 Base-Backbone interact. energy: -0.413 local terms energy: -198.430154 where: bonds (distance) C4'-P energy: -38.072 bonds (distance) P-C4' energy: -52.025 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -497.690826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.690826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.023515 (E_RNA) where: Base-Base interactions energy: -307.062 where: short stacking energy: -130.361 Base-Backbone interact. energy: 1.837 local terms energy: -192.798534 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.333 (S_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: 155 Temperature: 1.300000 Total energy: -477.704570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.704570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.169093 (E_RNA) where: Base-Base interactions energy: -292.620 where: short stacking energy: -124.319 Base-Backbone interact. energy: -0.470 local terms energy: -185.078734 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -31.911 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -473.961712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.961712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.575118 (E_RNA) where: Base-Base interactions energy: -306.324 where: short stacking energy: -131.335 Base-Backbone interact. energy: -1.225 local terms energy: -167.027016 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -801.711346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.711346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.306843 (E_RNA) where: Base-Base interactions energy: -533.436 where: short stacking energy: -255.991 Base-Backbone interact. energy: -0.326 local terms energy: -270.545037 where: bonds (distance) C4'-P energy: -51.755 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -80.897 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -764.074967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.074967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.161236 (E_RNA) where: Base-Base interactions energy: -518.101 where: short stacking energy: -236.090 Base-Backbone interact. energy: -0.603 local terms energy: -245.457332 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -72.542 Dist. restrs. and SS energy: 0.086 (S_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: 156 Temperature: 1.000000 Total energy: -741.677773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.677773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.893507 (E_RNA) where: Base-Base interactions energy: -500.547 where: short stacking energy: -211.987 Base-Backbone interact. energy: -0.431 local terms energy: -240.915645 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -40.107 flat angles C4'-P-C4' energy: -47.484 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -71.505 Dist. restrs. and SS energy: 0.216 (S_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: 156 Temperature: 1.050000 Total energy: -725.068041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.068041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.253175 (E_RNA) where: Base-Base interactions energy: -496.214 where: short stacking energy: -210.846 Base-Backbone interact. energy: -0.239 local terms energy: -228.799976 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -33.132 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 0.185 (S_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: 156 Temperature: 1.100000 Total energy: -653.909832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.909832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.296139 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -183.189 Base-Backbone interact. energy: 1.845 local terms energy: -214.998699 where: bonds (distance) C4'-P energy: -49.853 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -595.657059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.657059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.088475 (E_RNA) where: Base-Base interactions energy: -395.036 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.877 local terms energy: -200.175861 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -45.142 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -519.985880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.985880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.172261 (E_RNA) where: Base-Base interactions energy: -335.827 where: short stacking energy: -159.402 Base-Backbone interact. energy: -1.259 local terms energy: -183.086093 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.186 (S_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: -499.633612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.633612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.803608 (E_RNA) where: Base-Base interactions energy: -327.076 where: short stacking energy: -145.278 Base-Backbone interact. energy: -1.387 local terms energy: -171.340684 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.170 (S_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: 156 Temperature: 1.300000 Total energy: -464.788221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.788221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.130399 (E_RNA) where: Base-Base interactions energy: -295.867 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.596 local terms energy: -168.666874 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -44.840 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -443.964609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.964609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.567714 (E_RNA) where: Base-Base interactions energy: -304.058 where: short stacking energy: -124.358 Base-Backbone interact. energy: 1.481 local terms energy: -141.990535 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -791.903335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.903335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.126288 (E_RNA) where: Base-Base interactions energy: -540.864 where: short stacking energy: -246.770 Base-Backbone interact. energy: -0.139 local terms energy: -253.123342 where: bonds (distance) C4'-P energy: -34.961 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -38.752 tors. eta vs tors. theta energy: -78.778 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -758.432356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.432356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.712190 (E_RNA) where: Base-Base interactions energy: -510.657 where: short stacking energy: -227.207 Base-Backbone interact. energy: 0.361 local terms energy: -248.416207 where: bonds (distance) C4'-P energy: -44.575 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -48.780 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -69.809 Dist. restrs. and SS energy: 0.280 (S_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: 157 Temperature: 1.000000 Total energy: -742.725488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.725488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.555355 (E_RNA) where: Base-Base interactions energy: -504.338 where: short stacking energy: -219.422 Base-Backbone interact. energy: -0.278 local terms energy: -238.938964 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -31.947 tors. eta vs tors. theta energy: -68.669 Dist. restrs. and SS energy: 0.830 (S_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: 157 Temperature: 1.050000 Total energy: -729.280043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.280043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.430588 (E_RNA) where: Base-Base interactions energy: -475.156 where: short stacking energy: -204.166 Base-Backbone interact. energy: -0.296 local terms energy: -253.978444 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -50.029 flat angles P-C4'-P energy: -38.748 tors. eta vs tors. theta energy: -71.947 Dist. restrs. and SS energy: 0.151 (S_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: 157 Temperature: 1.100000 Total energy: -634.843653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.843653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.050787 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -172.618 Base-Backbone interact. energy: -0.307 local terms energy: -208.436150 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -601.482948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.761213 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -169.937 Base-Backbone interact. energy: -1.306 local terms energy: -195.082437 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -39.708 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -550.437843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.437843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.213873 (E_RNA) where: Base-Base interactions energy: -352.649 where: short stacking energy: -160.533 Base-Backbone interact. energy: 0.838 local terms energy: -199.402319 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.776 (S_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: 157 Temperature: 1.250000 Total energy: -486.930489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.930489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.062516 (E_RNA) where: Base-Base interactions energy: -304.093 where: short stacking energy: -133.959 Base-Backbone interact. energy: -0.929 local terms energy: -182.040689 where: bonds (distance) C4'-P energy: -38.533 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -471.524663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.524663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.701317 (E_RNA) where: Base-Base interactions energy: -297.720 where: short stacking energy: -129.296 Base-Backbone interact. energy: -0.336 local terms energy: -173.645169 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -39.565 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -29.050 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -462.293529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.293529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.032378 (E_RNA) where: Base-Base interactions energy: -296.876 where: short stacking energy: -128.338 Base-Backbone interact. energy: 1.993 local terms energy: -168.150068 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -37.662 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -801.638922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.638922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.261958 (E_RNA) where: Base-Base interactions energy: -537.128 where: short stacking energy: -234.721 Base-Backbone interact. energy: -0.008 local terms energy: -267.125933 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -57.652 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -76.500 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -776.779946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.779946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.953028 (E_RNA) where: Base-Base interactions energy: -519.989 where: short stacking energy: -229.804 Base-Backbone interact. energy: -0.096 local terms energy: -256.867566 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -77.510 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -769.032798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.032798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.574946 (E_RNA) where: Base-Base interactions energy: -502.814 where: short stacking energy: -236.375 Base-Backbone interact. energy: -0.013 local terms energy: -266.747752 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -50.009 flat angles C4'-P-C4' energy: -57.741 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -77.333 Dist. restrs. and SS energy: 0.542 (S_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: 158 Temperature: 1.050000 Total energy: -746.203859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.203859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.425616 (E_RNA) where: Base-Base interactions energy: -498.473 where: short stacking energy: -206.667 Base-Backbone interact. energy: 0.114 local terms energy: -248.066644 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -29.791 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: 0.222 (S_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: 158 Temperature: 1.100000 Total energy: -629.119374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.119374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.295416 (E_RNA) where: Base-Base interactions energy: -426.332 where: short stacking energy: -183.004 Base-Backbone interact. energy: -1.145 local terms energy: -201.818055 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -631.979845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.979845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.075041 (E_RNA) where: Base-Base interactions energy: -418.670 where: short stacking energy: -185.518 Base-Backbone interact. energy: -0.209 local terms energy: -213.195434 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -40.924 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -59.091 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -540.917813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.917813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242561 (E_RNA) where: Base-Base interactions energy: -350.004 where: short stacking energy: -150.016 Base-Backbone interact. energy: -0.738 local terms energy: -190.500538 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -35.758 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.325 (S_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: 158 Temperature: 1.250000 Total energy: -510.638978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.638978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.243147 (E_RNA) where: Base-Base interactions energy: -314.655 where: short stacking energy: -143.056 Base-Backbone interact. energy: -1.415 local terms energy: -195.173152 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -468.369977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.369977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.861326 (E_RNA) where: Base-Base interactions energy: -295.741 where: short stacking energy: -108.687 Base-Backbone interact. energy: 0.432 local terms energy: -173.552359 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -466.731880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.731880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.014952 (E_RNA) where: Base-Base interactions energy: -296.469 where: short stacking energy: -134.814 Base-Backbone interact. energy: -0.234 local terms energy: -170.312715 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -34.470 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -803.568935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.568935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.171251 (E_RNA) where: Base-Base interactions energy: -551.691 where: short stacking energy: -249.698 Base-Backbone interact. energy: -0.925 local terms energy: -253.555060 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -55.683 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -77.404 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -778.223366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.223366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.258832 (E_RNA) where: Base-Base interactions energy: -515.238 where: short stacking energy: -232.556 Base-Backbone interact. energy: -0.819 local terms energy: -262.201463 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -45.948 flat angles C4'-P-C4' energy: -49.688 flat angles P-C4'-P energy: -44.638 tors. eta vs tors. theta energy: -75.860 Dist. restrs. and SS energy: 0.035 (S_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: 159 Temperature: 1.000000 Total energy: -756.625213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.625213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.017111 (E_RNA) where: Base-Base interactions energy: -520.296 where: short stacking energy: -221.841 Base-Backbone interact. energy: -0.178 local terms energy: -236.543604 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -40.584 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -73.341 Dist. restrs. and SS energy: 0.392 (S_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: 159 Temperature: 1.050000 Total energy: -719.343866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.343866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.441570 (E_RNA) where: Base-Base interactions energy: -479.465 where: short stacking energy: -207.377 Base-Backbone interact. energy: -0.796 local terms energy: -239.180801 where: bonds (distance) C4'-P energy: -40.661 bonds (distance) P-C4' energy: -46.327 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -66.226 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -620.670786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.670786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.324326 (E_RNA) where: Base-Base interactions energy: -394.315 where: short stacking energy: -167.503 Base-Backbone interact. energy: -0.618 local terms energy: -226.391298 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -44.569 flat angles C4'-P-C4' energy: -47.283 flat angles P-C4'-P energy: -34.993 tors. eta vs tors. theta energy: -56.738 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -660.163063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.163063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.448511 (E_RNA) where: Base-Base interactions energy: -452.308 where: short stacking energy: -188.476 Base-Backbone interact. energy: -0.103 local terms energy: -208.037912 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -26.996 tors. eta vs tors. theta energy: -58.860 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -543.908289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.908289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.212154 (E_RNA) where: Base-Base interactions energy: -345.122 where: short stacking energy: -162.626 Base-Backbone interact. energy: -1.055 local terms energy: -198.034927 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -39.040 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 0.304 (S_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: 159 Temperature: 1.250000 Total energy: -501.169796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.169796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.781180 (E_RNA) where: Base-Base interactions energy: -291.238 where: short stacking energy: -129.137 Base-Backbone interact. energy: -0.652 local terms energy: -210.891597 where: bonds (distance) C4'-P energy: -49.606 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 1.611 (S_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: 159 Temperature: 1.300000 Total energy: -483.526592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.526592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.086245 (E_RNA) where: Base-Base interactions energy: -299.423 where: short stacking energy: -128.257 Base-Backbone interact. energy: -0.632 local terms energy: -184.031490 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -42.214 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -439.701303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.005800 (E_RNA) where: Base-Base interactions energy: -283.497 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.388 local terms energy: -156.121225 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -19.451 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -781.066303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.066303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.464633 (E_RNA) where: Base-Base interactions energy: -520.931 where: short stacking energy: -231.690 Base-Backbone interact. energy: -0.247 local terms energy: -262.287092 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -45.785 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -79.775 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -766.030815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.030815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.142138 (E_RNA) where: Base-Base interactions energy: -508.464 where: short stacking energy: -230.906 Base-Backbone interact. energy: 1.690 local terms energy: -259.368110 where: bonds (distance) C4'-P energy: -47.485 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -48.348 flat angles P-C4'-P energy: -39.494 tors. eta vs tors. theta energy: -74.045 Dist. restrs. and SS energy: 0.111 (S_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: 160 Temperature: 1.000000 Total energy: -769.852685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.852685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.937370 (E_RNA) where: Base-Base interactions energy: -514.954 where: short stacking energy: -224.491 Base-Backbone interact. energy: 1.449 local terms energy: -256.432240 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -50.500 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -75.017 Dist. restrs. and SS energy: 0.085 (S_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: 160 Temperature: 1.050000 Total energy: -750.294949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.294949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.372085 (E_RNA) where: Base-Base interactions energy: -495.260 where: short stacking energy: -216.831 Base-Backbone interact. energy: -0.339 local terms energy: -254.773375 where: bonds (distance) C4'-P energy: -33.172 bonds (distance) P-C4' energy: -53.794 flat angles C4'-P-C4' energy: -52.747 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -76.730 Dist. restrs. and SS energy: 0.077 (S_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: 160 Temperature: 1.100000 Total energy: -676.577424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.577424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.820319 (E_RNA) where: Base-Base interactions energy: -462.051 where: short stacking energy: -215.660 Base-Backbone interact. energy: -0.020 local terms energy: -214.750063 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -37.036 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -67.757 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -615.975995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.975995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.254403 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -177.383 Base-Backbone interact. energy: -0.987 local terms energy: -206.828157 where: bonds (distance) C4'-P energy: -38.802 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -545.066909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.066909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.896982 (E_RNA) where: Base-Base interactions energy: -342.820 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.548 local terms energy: -202.529654 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -41.006 Dist. restrs. and SS energy: 0.830 (S_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: 160 Temperature: 1.250000 Total energy: -507.759274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.759274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.630022 (E_RNA) where: Base-Base interactions energy: -329.542 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.418 local terms energy: -178.670383 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -37.739 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 0.871 (S_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: 160 Temperature: 1.300000 Total energy: -475.602736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.602736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.109673 (E_RNA) where: Base-Base interactions energy: -306.624 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.406 local terms energy: -169.079578 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -34.161 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -459.745453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.745453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.796453 (E_RNA) where: Base-Base interactions energy: -281.855 where: short stacking energy: -130.652 Base-Backbone interact. energy: -0.335 local terms energy: -178.606424 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -801.373486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.373486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.458044 (E_RNA) where: Base-Base interactions energy: -534.862 where: short stacking energy: -243.446 Base-Backbone interact. energy: -1.320 local terms energy: -267.276076 where: bonds (distance) C4'-P energy: -48.979 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -78.292 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -781.019141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.019141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.161301 (E_RNA) where: Base-Base interactions energy: -524.939 where: short stacking energy: -237.297 Base-Backbone interact. energy: 1.283 local terms energy: -257.505424 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -52.241 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -75.580 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -747.877592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.877592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.376159 (E_RNA) where: Base-Base interactions energy: -504.652 where: short stacking energy: -222.336 Base-Backbone interact. energy: -0.697 local terms energy: -243.027208 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -55.958 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -69.554 Dist. restrs. and SS energy: 0.499 (S_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: 161 Temperature: 1.050000 Total energy: -718.455873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.455873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.885093 (E_RNA) where: Base-Base interactions energy: -471.195 where: short stacking energy: -208.814 Base-Backbone interact. energy: -0.424 local terms energy: -247.265873 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -48.743 flat angles C4'-P-C4' energy: -47.878 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -70.377 Dist. restrs. and SS energy: 0.429 (S_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: 161 Temperature: 1.100000 Total energy: -668.168855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.168855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.432801 (E_RNA) where: Base-Base interactions energy: -456.284 where: short stacking energy: -207.930 Base-Backbone interact. energy: -0.122 local terms energy: -212.026937 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -56.976 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -615.166858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.166858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.490242 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -175.049 Base-Backbone interact. energy: 2.816 local terms energy: -221.106076 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -52.601 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -518.262009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.548258 (E_RNA) where: Base-Base interactions energy: -330.176 where: short stacking energy: -144.345 Base-Backbone interact. energy: 3.262 local terms energy: -191.633851 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -44.154 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.286 (S_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: 161 Temperature: 1.250000 Total energy: -498.510680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.510680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.146306 (E_RNA) where: Base-Base interactions energy: -325.871 where: short stacking energy: -148.429 Base-Backbone interact. energy: -1.209 local terms energy: -172.066508 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -35.529 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -41.682 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -479.976137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.976137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.312943 (E_RNA) where: Base-Base interactions energy: -320.619 where: short stacking energy: -120.880 Base-Backbone interact. energy: -1.356 local terms energy: -158.337687 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -448.688796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.688796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.073594 (E_RNA) where: Base-Base interactions energy: -280.652 where: short stacking energy: -135.523 Base-Backbone interact. energy: 3.528 local terms energy: -171.949151 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -788.171908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.171908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.450512 (E_RNA) where: Base-Base interactions energy: -530.705 where: short stacking energy: -233.594 Base-Backbone interact. energy: -0.023 local terms energy: -257.722644 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -770.035596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.035596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.431961 (E_RNA) where: Base-Base interactions energy: -523.538 where: short stacking energy: -219.296 Base-Backbone interact. energy: -1.249 local terms energy: -247.645745 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -35.627 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: 2.396 (S_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: 162 Temperature: 1.000000 Total energy: -760.363518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.363518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.511390 (E_RNA) where: Base-Base interactions energy: -514.304 where: short stacking energy: -214.128 Base-Backbone interact. energy: -0.184 local terms energy: -246.023700 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -53.110 flat angles P-C4'-P energy: -34.998 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: 0.148 (S_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: 162 Temperature: 1.050000 Total energy: -742.858610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.858610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.932887 (E_RNA) where: Base-Base interactions energy: -498.987 where: short stacking energy: -213.347 Base-Backbone interact. energy: -0.382 local terms energy: -243.563870 where: bonds (distance) C4'-P energy: -39.165 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -49.446 flat angles P-C4'-P energy: -39.830 tors. eta vs tors. theta energy: -75.522 Dist. restrs. and SS energy: 0.074 (S_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: 162 Temperature: 1.100000 Total energy: -667.071398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.071398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.577784 (E_RNA) where: Base-Base interactions energy: -444.111 where: short stacking energy: -203.833 Base-Backbone interact. energy: -0.159 local terms energy: -223.307305 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: -58.084 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -596.058333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.058333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.255139 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -156.717 Base-Backbone interact. energy: 2.153 local terms energy: -209.499198 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -40.515 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.197 (S_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: 162 Temperature: 1.200000 Total energy: -511.686335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.686335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.825170 (E_RNA) where: Base-Base interactions energy: -320.434 where: short stacking energy: -157.367 Base-Backbone interact. energy: -0.843 local terms energy: -191.548600 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -500.556315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.556315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.792289 (E_RNA) where: Base-Base interactions energy: -321.126 where: short stacking energy: -140.239 Base-Backbone interact. energy: 1.425 local terms energy: -181.091406 where: bonds (distance) C4'-P energy: -34.699 bonds (distance) P-C4' energy: -45.882 flat angles C4'-P-C4' energy: -39.604 flat angles P-C4'-P energy: -26.942 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -484.258083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.258083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.287283 (E_RNA) where: Base-Base interactions energy: -310.792 where: short stacking energy: -129.151 Base-Backbone interact. energy: -0.791 local terms energy: -172.704339 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -25.502 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -440.428925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.428925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.905319 (E_RNA) where: Base-Base interactions energy: -269.270 where: short stacking energy: -114.455 Base-Backbone interact. energy: -0.536 local terms energy: -171.099713 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -40.811 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -802.734298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.734298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.832165 (E_RNA) where: Base-Base interactions energy: -533.545 where: short stacking energy: -240.263 Base-Backbone interact. energy: -0.359 local terms energy: -268.928317 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -38.750 tors. eta vs tors. theta energy: -81.393 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -774.244308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.244308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.112564 (E_RNA) where: Base-Base interactions energy: -524.163 where: short stacking energy: -239.800 Base-Backbone interact. energy: -0.181 local terms energy: -252.768085 where: bonds (distance) C4'-P energy: -38.620 bonds (distance) P-C4' energy: -50.046 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -74.467 Dist. restrs. and SS energy: 2.868 (S_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: 163 Temperature: 1.000000 Total energy: -754.751791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.751791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.928872 (E_RNA) where: Base-Base interactions energy: -504.315 where: short stacking energy: -217.551 Base-Backbone interact. energy: -1.443 local terms energy: -249.171026 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -70.942 Dist. restrs. and SS energy: 0.177 (S_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: 163 Temperature: 1.050000 Total energy: -719.385478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.385478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.733867 (E_RNA) where: Base-Base interactions energy: -494.583 where: short stacking energy: -207.528 Base-Backbone interact. energy: -0.669 local terms energy: -224.482457 where: bonds (distance) C4'-P energy: -49.906 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -58.515 Dist. restrs. and SS energy: 0.348 (S_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: 163 Temperature: 1.100000 Total energy: -657.610500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.610500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.916998 (E_RNA) where: Base-Base interactions energy: -451.717 where: short stacking energy: -179.693 Base-Backbone interact. energy: -0.640 local terms energy: -205.559760 where: bonds (distance) C4'-P energy: -40.561 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -50.519 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -596.864162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.536896 (E_RNA) where: Base-Base interactions energy: -385.186 where: short stacking energy: -175.237 Base-Backbone interact. energy: -1.079 local terms energy: -211.272565 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -41.471 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.673 (S_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: 163 Temperature: 1.200000 Total energy: -527.582889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.582889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.772466 (E_RNA) where: Base-Base interactions energy: -338.943 where: short stacking energy: -148.161 Base-Backbone interact. energy: 0.265 local terms energy: -189.094748 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -512.830461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.830461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.620529 (E_RNA) where: Base-Base interactions energy: -337.849 where: short stacking energy: -123.868 Base-Backbone interact. energy: -1.041 local terms energy: -174.730150 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -29.691 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -466.814464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.814464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.319328 (E_RNA) where: Base-Base interactions energy: -307.237 where: short stacking energy: -129.144 Base-Backbone interact. energy: 0.853 local terms energy: -161.935329 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -431.886832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.886832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.940765 (E_RNA) where: Base-Base interactions energy: -266.824 where: short stacking energy: -112.308 Base-Backbone interact. energy: 1.428 local terms energy: -166.545513 where: bonds (distance) C4'-P energy: -43.038 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -779.275694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.275694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.886360 (E_RNA) where: Base-Base interactions energy: -535.140 where: short stacking energy: -241.110 Base-Backbone interact. energy: -0.105 local terms energy: -246.640985 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -772.769379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.769379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.196913 (E_RNA) where: Base-Base interactions energy: -514.169 where: short stacking energy: -226.828 Base-Backbone interact. energy: -0.216 local terms energy: -258.811720 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -48.125 flat angles C4'-P-C4' energy: -55.343 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -73.623 Dist. restrs. and SS energy: 0.428 (S_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: 164 Temperature: 1.000000 Total energy: -747.599275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.599275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.837577 (E_RNA) where: Base-Base interactions energy: -509.078 where: short stacking energy: -225.279 Base-Backbone interact. energy: -0.356 local terms energy: -238.402974 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -43.591 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -73.636 Dist. restrs. and SS energy: 0.238 (S_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: 164 Temperature: 1.050000 Total energy: -725.999184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.999184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.368308 (E_RNA) where: Base-Base interactions energy: -489.476 where: short stacking energy: -217.629 Base-Backbone interact. energy: -0.162 local terms energy: -236.730446 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -72.914 Dist. restrs. and SS energy: 0.369 (S_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: 164 Temperature: 1.100000 Total energy: -671.738598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.738598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.724189 (E_RNA) where: Base-Base interactions energy: -456.592 where: short stacking energy: -210.295 Base-Backbone interact. energy: 0.948 local terms energy: -217.080685 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -37.301 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -63.208 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -633.351934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.351934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.502037 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -186.778 Base-Backbone interact. energy: -0.513 local terms energy: -224.796346 where: bonds (distance) C4'-P energy: -46.852 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -562.284390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.284390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.531145 (E_RNA) where: Base-Base interactions energy: -368.965 where: short stacking energy: -168.613 Base-Backbone interact. energy: -0.627 local terms energy: -192.939445 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -38.714 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.247 (S_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: 164 Temperature: 1.250000 Total energy: -485.783827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.783827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.014290 (E_RNA) where: Base-Base interactions energy: -310.096 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.594 local terms energy: -176.325086 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -458.792669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.792669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.868920 (E_RNA) where: Base-Base interactions energy: -284.741 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.627 local terms energy: -174.501167 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -29.746 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -459.356494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.356494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.810750 (E_RNA) where: Base-Base interactions energy: -288.289 where: short stacking energy: -123.024 Base-Backbone interact. energy: 0.468 local terms energy: -171.990146 where: bonds (distance) C4'-P energy: -39.614 bonds (distance) P-C4' energy: -53.573 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -822.130152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.130152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.899286 (E_RNA) where: Base-Base interactions energy: -555.390 where: short stacking energy: -245.242 Base-Backbone interact. energy: -0.119 local terms energy: -268.390996 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -45.656 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -80.460 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -788.764238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.764238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.903341 (E_RNA) where: Base-Base interactions energy: -523.712 where: short stacking energy: -237.304 Base-Backbone interact. energy: -1.221 local terms energy: -263.969630 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -53.307 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -80.839 Dist. restrs. and SS energy: 0.139 (S_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: 165 Temperature: 1.000000 Total energy: -756.324217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.324217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.531691 (E_RNA) where: Base-Base interactions energy: -516.168 where: short stacking energy: -229.012 Base-Backbone interact. energy: -0.188 local terms energy: -240.174807 where: bonds (distance) C4'-P energy: -40.030 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -66.359 Dist. restrs. and SS energy: 0.207 (S_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: 165 Temperature: 1.050000 Total energy: -724.896654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.896654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.004862 (E_RNA) where: Base-Base interactions energy: -500.360 where: short stacking energy: -199.883 Base-Backbone interact. energy: -1.216 local terms energy: -223.428136 where: bonds (distance) C4'-P energy: -40.981 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -48.054 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -56.515 Dist. restrs. and SS energy: 0.108 (S_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: 165 Temperature: 1.100000 Total energy: -670.791223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.791223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.004177 (E_RNA) where: Base-Base interactions energy: -436.912 where: short stacking energy: -196.522 Base-Backbone interact. energy: -0.743 local terms energy: -233.349377 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -629.272978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.272978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.495922 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -195.498 Base-Backbone interact. energy: -1.334 local terms energy: -207.925411 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -58.848 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -518.216449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.216449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686626 (E_RNA) where: Base-Base interactions energy: -334.563 where: short stacking energy: -149.478 Base-Backbone interact. energy: -0.735 local terms energy: -185.388663 where: bonds (distance) C4'-P energy: -31.576 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -30.306 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 2.470 (S_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: 165 Temperature: 1.250000 Total energy: -510.115118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.115118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.338200 (E_RNA) where: Base-Base interactions energy: -316.051 where: short stacking energy: -122.699 Base-Backbone interact. energy: -1.700 local terms energy: -192.586686 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -35.875 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -467.425082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.425082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.494661 (E_RNA) where: Base-Base interactions energy: -304.266 where: short stacking energy: -129.493 Base-Backbone interact. energy: 0.543 local terms energy: -163.772089 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -36.191 flat angles C4'-P-C4' energy: -38.845 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -443.383523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.383523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.920390 (E_RNA) where: Base-Base interactions energy: -288.410 where: short stacking energy: -114.646 Base-Backbone interact. energy: -1.316 local terms energy: -154.194222 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -30.156 tors. eta vs tors. theta energy: -17.459 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -806.284519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.284519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.849239 (E_RNA) where: Base-Base interactions energy: -540.758 where: short stacking energy: -248.355 Base-Backbone interact. energy: -0.809 local terms energy: -267.281890 where: bonds (distance) C4'-P energy: -44.972 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -82.110 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -793.197011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.197011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.238256 (E_RNA) where: Base-Base interactions energy: -531.023 where: short stacking energy: -230.671 Base-Backbone interact. energy: 0.181 local terms energy: -262.396270 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -58.183 flat angles P-C4'-P energy: -43.898 tors. eta vs tors. theta energy: -79.458 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -755.625777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.625777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.896390 (E_RNA) where: Base-Base interactions energy: -505.100 where: short stacking energy: -216.223 Base-Backbone interact. energy: -0.683 local terms energy: -250.113326 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -52.646 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: 0.271 (S_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: 166 Temperature: 1.050000 Total energy: -740.967475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.967475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.120050 (E_RNA) where: Base-Base interactions energy: -503.089 where: short stacking energy: -225.437 Base-Backbone interact. energy: -0.419 local terms energy: -237.611596 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -69.274 Dist. restrs. and SS energy: 0.153 (S_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: 166 Temperature: 1.100000 Total energy: -655.742997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.742997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.166413 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -187.900 Base-Backbone interact. energy: -0.601 local terms energy: -208.239716 where: bonds (distance) C4'-P energy: -38.798 bonds (distance) P-C4' energy: -47.700 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -603.217484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.217484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.539214 (E_RNA) where: Base-Base interactions energy: -391.878 where: short stacking energy: -164.691 Base-Backbone interact. energy: 1.205 local terms energy: -212.866394 where: bonds (distance) C4'-P energy: -38.903 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -519.923418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.923418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.995979 (E_RNA) where: Base-Base interactions energy: -322.168 where: short stacking energy: -154.039 Base-Backbone interact. energy: -1.500 local terms energy: -196.327358 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.073 (S_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: 166 Temperature: 1.250000 Total energy: -489.914442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.914442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.931915 (E_RNA) where: Base-Base interactions energy: -313.424 where: short stacking energy: -125.240 Base-Backbone interact. energy: 4.458 local terms energy: -181.965504 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -28.338 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -515.925870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.925870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.108347 (E_RNA) where: Base-Base interactions energy: -321.554 where: short stacking energy: -130.047 Base-Backbone interact. energy: 1.449 local terms energy: -196.003401 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -30.915 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -472.303462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.303462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.600887 (E_RNA) where: Base-Base interactions energy: -309.362 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.924 local terms energy: -162.315389 where: bonds (distance) C4'-P energy: -39.121 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -806.110154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.110154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.581325 (E_RNA) where: Base-Base interactions energy: -551.439 where: short stacking energy: -246.216 Base-Backbone interact. energy: -0.011 local terms energy: -257.131049 where: bonds (distance) C4'-P energy: -47.859 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -78.727 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -797.949124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.949124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.993407 (E_RNA) where: Base-Base interactions energy: -537.513 where: short stacking energy: -240.960 Base-Backbone interact. energy: -0.057 local terms energy: -260.423627 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -56.826 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -36.090 tors. eta vs tors. theta energy: -75.115 Dist. restrs. and SS energy: 0.044 (S_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: 167 Temperature: 1.000000 Total energy: -767.450676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.450676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.571253 (E_RNA) where: Base-Base interactions energy: -506.507 where: short stacking energy: -232.131 Base-Backbone interact. energy: -0.470 local terms energy: -260.594401 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -52.201 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -74.610 Dist. restrs. and SS energy: 0.121 (S_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: 167 Temperature: 1.050000 Total energy: -715.964359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.964359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.287309 (E_RNA) where: Base-Base interactions energy: -474.299 where: short stacking energy: -196.466 Base-Backbone interact. energy: -0.316 local terms energy: -241.672595 where: bonds (distance) C4'-P energy: -40.689 bonds (distance) P-C4' energy: -48.893 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -62.384 Dist. restrs. and SS energy: 0.323 (S_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: 167 Temperature: 1.100000 Total energy: -675.166824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.166824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.496884 (E_RNA) where: Base-Base interactions energy: -465.126 where: short stacking energy: -194.592 Base-Backbone interact. energy: -0.055 local terms energy: -210.316515 where: bonds (distance) C4'-P energy: -39.515 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -621.691572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.691572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.901715 (E_RNA) where: Base-Base interactions energy: -424.145 where: short stacking energy: -174.741 Base-Backbone interact. energy: 3.759 local terms energy: -201.516036 where: bonds (distance) C4'-P energy: -40.351 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -535.428103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.428103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.776641 (E_RNA) where: Base-Base interactions energy: -338.406 where: short stacking energy: -144.882 Base-Backbone interact. energy: 0.212 local terms energy: -197.582307 where: bonds (distance) C4'-P energy: -42.151 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.349 (S_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: 167 Temperature: 1.250000 Total energy: -473.545020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.545020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.991834 (E_RNA) where: Base-Base interactions energy: -287.181 where: short stacking energy: -129.862 Base-Backbone interact. energy: -0.728 local terms energy: -186.083513 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -43.872 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. 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: -494.852781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.852781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.659320 (E_RNA) where: Base-Base interactions energy: -331.019 where: short stacking energy: -141.863 Base-Backbone interact. energy: 0.796 local terms energy: -165.437209 where: bonds (distance) C4'-P energy: -38.403 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.978 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -446.419062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.419062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.279095 (E_RNA) where: Base-Base interactions energy: -295.106 where: short stacking energy: -128.259 Base-Backbone interact. energy: -0.950 local terms energy: -151.223338 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -40.276 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -798.084384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.084384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.401591 (E_RNA) where: Base-Base interactions energy: -529.356 where: short stacking energy: -241.259 Base-Backbone interact. energy: -0.863 local terms energy: -270.182309 where: bonds (distance) C4'-P energy: -53.542 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -56.904 flat angles P-C4'-P energy: -39.216 tors. eta vs tors. theta energy: -79.672 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -760.454782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.454782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.481043 (E_RNA) where: Base-Base interactions energy: -515.206 where: short stacking energy: -225.386 Base-Backbone interact. energy: -0.837 local terms energy: -244.437621 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -69.010 Dist. restrs. and SS energy: 0.026 (S_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: 168 Temperature: 1.000000 Total energy: -769.879931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.879931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.072035 (E_RNA) where: Base-Base interactions energy: -505.365 where: short stacking energy: -229.483 Base-Backbone interact. energy: -0.442 local terms energy: -264.265006 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -37.821 tors. eta vs tors. theta energy: -81.012 Dist. restrs. and SS energy: 0.192 (S_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: 168 Temperature: 1.050000 Total energy: -712.745604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.745604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.941417 (E_RNA) where: Base-Base interactions energy: -476.606 where: short stacking energy: -196.517 Base-Backbone interact. energy: 0.375 local terms energy: -236.709764 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -63.839 Dist. restrs. and SS energy: 0.196 (S_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: 168 Temperature: 1.100000 Total energy: -678.026730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.026730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.513523 (E_RNA) where: Base-Base interactions energy: -456.029 where: short stacking energy: -186.879 Base-Backbone interact. energy: 0.054 local terms energy: -222.537839 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -616.698663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.698663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.069659 (E_RNA) where: Base-Base interactions energy: -392.946 where: short stacking energy: -178.556 Base-Backbone interact. energy: -0.964 local terms energy: -223.159693 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.371 (S_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: 168 Temperature: 1.200000 Total energy: -515.505678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.505678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.920026 (E_RNA) where: Base-Base interactions energy: -324.957 where: short stacking energy: -141.198 Base-Backbone interact. energy: -0.414 local terms energy: -190.549390 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. 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: -529.627885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.627885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.963363 (E_RNA) where: Base-Base interactions energy: -343.461 where: short stacking energy: -144.204 Base-Backbone interact. energy: -1.204 local terms energy: -186.298046 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -38.667 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -453.368776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.368776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.531411 (E_RNA) where: Base-Base interactions energy: -278.419 where: short stacking energy: -125.372 Base-Backbone interact. energy: -1.517 local terms energy: -174.595018 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -40.254 flat angles C4'-P-C4' energy: -49.470 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. 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: -457.165063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.165063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.480422 (E_RNA) where: Base-Base interactions energy: -279.077 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.293 local terms energy: -178.110614 where: bonds (distance) C4'-P energy: -37.781 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -40.945 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -809.318300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.318300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.133627 (E_RNA) where: Base-Base interactions energy: -552.048 where: short stacking energy: -254.650 Base-Backbone interact. energy: -1.753 local terms energy: -257.332647 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -31.095 tors. eta vs tors. theta energy: -81.783 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -782.794707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.794707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.194976 (E_RNA) where: Base-Base interactions energy: -530.511 where: short stacking energy: -235.008 Base-Backbone interact. energy: -1.185 local terms energy: -251.498314 where: bonds (distance) C4'-P energy: -48.864 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -50.318 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -76.365 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -753.414825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.414825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.485386 (E_RNA) where: Base-Base interactions energy: -503.776 where: short stacking energy: -232.628 Base-Backbone interact. energy: -0.270 local terms energy: -249.439448 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -56.246 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -73.111 Dist. restrs. and SS energy: 0.071 (S_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: 169 Temperature: 1.050000 Total energy: -708.732715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.732715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.798715 (E_RNA) where: Base-Base interactions energy: -472.037 where: short stacking energy: -182.712 Base-Backbone interact. energy: 1.518 local terms energy: -238.279275 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -38.759 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: 0.066 (S_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: 169 Temperature: 1.100000 Total energy: -673.067513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.067513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.398675 (E_RNA) where: Base-Base interactions energy: -454.641 where: short stacking energy: -201.826 Base-Backbone interact. energy: -0.305 local terms energy: -218.452165 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -39.964 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -64.115 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -595.646423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.646423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.977083 (E_RNA) where: Base-Base interactions energy: -376.473 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.168 local terms energy: -219.335752 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.331 (S_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: 169 Temperature: 1.200000 Total energy: -527.728510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.728510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.004415 (E_RNA) where: Base-Base interactions energy: -334.906 where: short stacking energy: -148.333 Base-Backbone interact. energy: -0.926 local terms energy: -192.172516 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -49.652 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. 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: -535.141237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.141237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.436500 (E_RNA) where: Base-Base interactions energy: -334.161 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.637 local terms energy: -200.637956 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -419.779181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.779181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.758473 (E_RNA) where: Base-Base interactions energy: -254.546 where: short stacking energy: -113.790 Base-Backbone interact. energy: -0.887 local terms energy: -165.325476 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -35.423 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -18.606 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. 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: -459.330479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.330479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.030458 (E_RNA) where: Base-Base interactions energy: -281.740 where: short stacking energy: -119.660 Base-Backbone interact. energy: -1.129 local terms energy: -177.161916 where: bonds (distance) C4'-P energy: -40.236 bonds (distance) P-C4' energy: -39.575 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -796.131461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.131461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.395825 (E_RNA) where: Base-Base interactions energy: -525.768 where: short stacking energy: -238.027 Base-Backbone interact. energy: -1.610 local terms energy: -269.017122 where: bonds (distance) C4'-P energy: -51.630 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -80.440 Dist. restrs. and SS energy: 0.264 (S_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: 170 Temperature: 0.950000 Total energy: -776.475823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.475823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.989113 (E_RNA) where: Base-Base interactions energy: -535.321 where: short stacking energy: -230.042 Base-Backbone interact. energy: 0.555 local terms energy: -244.223146 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -73.815 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -761.270129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.270129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.487565 (E_RNA) where: Base-Base interactions energy: -520.704 where: short stacking energy: -241.913 Base-Backbone interact. energy: 0.686 local terms energy: -241.469458 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -50.253 flat angles P-C4'-P energy: -28.161 tors. eta vs tors. theta energy: -79.455 Dist. restrs. and SS energy: 0.217 (S_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: 170 Temperature: 1.050000 Total energy: -744.416095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.416095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.544462 (E_RNA) where: Base-Base interactions energy: -511.151 where: short stacking energy: -213.993 Base-Backbone interact. energy: -0.027 local terms energy: -233.366084 where: bonds (distance) C4'-P energy: -42.262 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -46.163 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: 0.128 (S_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: 170 Temperature: 1.100000 Total energy: -625.780834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.780834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.907656 (E_RNA) where: Base-Base interactions energy: -410.293 where: short stacking energy: -175.347 Base-Backbone interact. energy: -0.481 local terms energy: -215.133210 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -52.647 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -644.729855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.729855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.264413 (E_RNA) where: Base-Base interactions energy: -429.245 where: short stacking energy: -191.429 Base-Backbone interact. energy: -0.331 local terms energy: -215.687916 where: bonds (distance) C4'-P energy: -38.502 bonds (distance) P-C4' energy: -41.050 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -53.255 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -537.603235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.603235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.410977 (E_RNA) where: Base-Base interactions energy: -332.253 where: short stacking energy: -136.664 Base-Backbone interact. energy: 1.593 local terms energy: -207.751016 where: bonds (distance) C4'-P energy: -46.884 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -48.697 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.808 (S_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: 170 Temperature: 1.250000 Total energy: -509.086893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.086893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.325338 (E_RNA) where: Base-Base interactions energy: -317.398 where: short stacking energy: -146.014 Base-Backbone interact. energy: 0.378 local terms energy: -192.305721 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -468.387659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.387659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.566082 (E_RNA) where: Base-Base interactions energy: -303.232 where: short stacking energy: -133.530 Base-Backbone interact. energy: -0.880 local terms energy: -164.454554 where: bonds (distance) C4'-P energy: -42.475 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -431.530236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.530236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.007445 (E_RNA) where: Base-Base interactions energy: -283.330 where: short stacking energy: -128.781 Base-Backbone interact. energy: -1.013 local terms energy: -148.664732 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -37.632 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -789.727923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.727923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.933223 (E_RNA) where: Base-Base interactions energy: -533.657 where: short stacking energy: -233.977 Base-Backbone interact. energy: -0.105 local terms energy: -256.171790 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -73.036 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -763.442530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.442530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.571408 (E_RNA) where: Base-Base interactions energy: -504.446 where: short stacking energy: -227.413 Base-Backbone interact. energy: -0.490 local terms energy: -260.635567 where: bonds (distance) C4'-P energy: -51.629 bonds (distance) P-C4' energy: -46.172 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -38.820 tors. eta vs tors. theta energy: -73.982 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -754.829896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.829896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.562867 (E_RNA) where: Base-Base interactions energy: -504.188 where: short stacking energy: -225.772 Base-Backbone interact. energy: -1.575 local terms energy: -249.799340 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -69.897 Dist. restrs. and SS energy: 0.733 (S_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: 171 Temperature: 1.050000 Total energy: -719.510521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.510521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.794485 (E_RNA) where: Base-Base interactions energy: -479.231 where: short stacking energy: -207.067 Base-Backbone interact. energy: 0.203 local terms energy: -240.766218 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -71.015 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -621.041872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.041872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.063499 (E_RNA) where: Base-Base interactions energy: -422.066 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.311 local terms energy: -198.686005 where: bonds (distance) C4'-P energy: -44.985 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -650.560375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.560375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.837444 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -173.092 Base-Backbone interact. energy: -0.452 local terms energy: -215.283752 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -521.021490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.021490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.106181 (E_RNA) where: Base-Base interactions energy: -337.846 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.264 local terms energy: -182.996723 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.085 (S_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: 171 Temperature: 1.250000 Total energy: -530.304991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.304991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.790198 (E_RNA) where: Base-Base interactions energy: -318.208 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.238 local terms energy: -212.343687 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -51.330 flat angles P-C4'-P energy: -32.765 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.485 (S_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: 171 Temperature: 1.300000 Total energy: -509.479652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.479652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.866085 (E_RNA) where: Base-Base interactions energy: -325.096 where: short stacking energy: -140.399 Base-Backbone interact. energy: -1.989 local terms energy: -182.781382 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -442.862862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.862862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.445392 (E_RNA) where: Base-Base interactions energy: -272.909 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.774 local terms energy: -169.762505 where: bonds (distance) C4'-P energy: -36.983 bonds (distance) P-C4' energy: -40.457 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -794.370276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.370276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.230687 (E_RNA) where: Base-Base interactions energy: -540.035 where: short stacking energy: -250.952 Base-Backbone interact. energy: -0.452 local terms energy: -256.743919 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -79.025 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -777.593710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.593710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.203014 (E_RNA) where: Base-Base interactions energy: -520.270 where: short stacking energy: -230.676 Base-Backbone interact. energy: 2.017 local terms energy: -259.949614 where: bonds (distance) C4'-P energy: -47.265 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -39.058 tors. eta vs tors. theta energy: -75.095 Dist. restrs. and SS energy: 0.609 (S_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: -758.122644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.122644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.369573 (E_RNA) where: Base-Base interactions energy: -520.042 where: short stacking energy: -236.123 Base-Backbone interact. energy: -0.059 local terms energy: -238.269321 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -74.689 Dist. restrs. and SS energy: 0.247 (S_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: 172 Temperature: 1.050000 Total energy: -731.998323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.998323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.128978 (E_RNA) where: Base-Base interactions energy: -505.766 where: short stacking energy: -217.332 Base-Backbone interact. energy: -0.477 local terms energy: -225.885214 where: bonds (distance) C4'-P energy: -34.424 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -29.741 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: 0.131 (S_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: 172 Temperature: 1.100000 Total energy: -667.360070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.360070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.766339 (E_RNA) where: Base-Base interactions energy: -461.545 where: short stacking energy: -199.605 Base-Backbone interact. energy: -0.463 local terms energy: -205.758056 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -55.768 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -630.268370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.268370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.530352 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -170.013 Base-Backbone interact. energy: -0.067 local terms energy: -217.258449 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -44.463 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -515.691172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.691172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.893546 (E_RNA) where: Base-Base interactions energy: -336.986 where: short stacking energy: -135.802 Base-Backbone interact. energy: -0.350 local terms energy: -178.557045 where: bonds (distance) C4'-P energy: -35.850 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.202 (S_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: 172 Temperature: 1.250000 Total energy: -536.162543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.162543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.582474 (E_RNA) where: Base-Base interactions energy: -355.248 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.359 local terms energy: -180.975744 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -37.653 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -44.713 Dist. restrs. and SS energy: 0.420 (S_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: 172 Temperature: 1.300000 Total energy: -527.891425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.891425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.861091 (E_RNA) where: Base-Base interactions energy: -345.023 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.534 local terms energy: -183.304634 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -448.954109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.954109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.496217 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -116.210 Base-Backbone interact. energy: -0.987 local terms energy: -180.116704 where: bonds (distance) C4'-P energy: -41.709 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -45.133 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -34.632 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -798.258283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.258283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.318230 (E_RNA) where: Base-Base interactions energy: -538.053 where: short stacking energy: -241.169 Base-Backbone interact. energy: -0.126 local terms energy: -262.139568 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -54.802 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -79.494 Dist. restrs. and SS energy: 2.060 (S_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: 173 Temperature: 0.950000 Total energy: -773.099175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.099175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.190207 (E_RNA) where: Base-Base interactions energy: -506.788 where: short stacking energy: -230.056 Base-Backbone interact. energy: -0.376 local terms energy: -266.025884 where: bonds (distance) C4'-P energy: -54.652 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -75.458 Dist. restrs. and SS energy: 0.091 (S_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: 173 Temperature: 1.000000 Total energy: -753.084107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.084107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.203606 (E_RNA) where: Base-Base interactions energy: -503.683 where: short stacking energy: -223.587 Base-Backbone interact. energy: -1.030 local terms energy: -248.490771 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -79.284 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -714.221100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.221100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.412330 (E_RNA) where: Base-Base interactions energy: -482.925 where: short stacking energy: -214.031 Base-Backbone interact. energy: -0.519 local terms energy: -230.968347 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -57.856 Dist. restrs. and SS energy: 0.191 (S_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: -712.745968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.745968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.048642 (E_RNA) where: Base-Base interactions energy: -479.042 where: short stacking energy: -201.066 Base-Backbone interact. energy: -0.121 local terms energy: -233.884994 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -50.179 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -660.596314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.596314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.116180 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -183.373 Base-Backbone interact. energy: -1.328 local terms energy: -242.662875 where: bonds (distance) C4'-P energy: -50.236 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -49.039 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -58.713 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -500.729738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.729738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.623953 (E_RNA) where: Base-Base interactions energy: -316.978 where: short stacking energy: -140.142 Base-Backbone interact. energy: -0.926 local terms energy: -183.720433 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -34.190 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.894 (S_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: -504.135926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.135926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.488982 (E_RNA) where: Base-Base interactions energy: -316.199 where: short stacking energy: -143.498 Base-Backbone interact. energy: 1.184 local terms energy: -189.474669 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -38.466 tors. eta vs tors. theta energy: -45.348 Dist. restrs. and SS energy: 0.353 (S_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: 173 Temperature: 1.300000 Total energy: -485.635201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.635201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.086503 (E_RNA) where: Base-Base interactions energy: -317.140 where: short stacking energy: -125.628 Base-Backbone interact. energy: -0.544 local terms energy: -172.403144 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -445.234116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.234116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.806366 (E_RNA) where: Base-Base interactions energy: -274.847 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.731 local terms energy: -170.227926 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -38.750 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -795.526469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.526469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.411921 (E_RNA) where: Base-Base interactions energy: -531.447 where: short stacking energy: -230.042 Base-Backbone interact. energy: -0.019 local terms energy: -266.945833 where: bonds (distance) C4'-P energy: -50.546 bonds (distance) P-C4' energy: -46.303 flat angles C4'-P-C4' energy: -55.303 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -78.537 Dist. restrs. and SS energy: 2.885 (S_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: 174 Temperature: 0.950000 Total energy: -763.509644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.509644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.581896 (E_RNA) where: Base-Base interactions energy: -518.138 where: short stacking energy: -232.341 Base-Backbone interact. energy: -0.465 local terms energy: -244.978581 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -50.875 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -77.003 Dist. restrs. and SS energy: 0.072 (S_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: 174 Temperature: 1.000000 Total energy: -775.615568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.615568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.714774 (E_RNA) where: Base-Base interactions energy: -525.269 where: short stacking energy: -239.449 Base-Backbone interact. energy: -0.297 local terms energy: -250.148301 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -75.621 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -715.428337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.428337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.953878 (E_RNA) where: Base-Base interactions energy: -474.150 where: short stacking energy: -227.693 Base-Backbone interact. energy: -0.234 local terms energy: -241.570068 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -52.530 flat angles P-C4'-P energy: -35.383 tors. eta vs tors. theta energy: -72.869 Dist. restrs. and SS energy: 0.526 (S_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: 174 Temperature: 1.100000 Total energy: -720.968446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.968446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.353278 (E_RNA) where: Base-Base interactions energy: -493.188 where: short stacking energy: -218.857 Base-Backbone interact. energy: -0.159 local terms energy: -228.005459 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -54.371 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -635.058852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.058852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.313978 (E_RNA) where: Base-Base interactions energy: -420.590 where: short stacking energy: -189.471 Base-Backbone interact. energy: -1.849 local terms energy: -212.874495 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -55.233 Dist. restrs. and SS energy: 0.255 (S_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: 174 Temperature: 1.200000 Total energy: -552.560891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.560891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.701347 (E_RNA) where: Base-Base interactions energy: -354.714 where: short stacking energy: -147.322 Base-Backbone interact. energy: -1.473 local terms energy: -196.514459 where: bonds (distance) C4'-P energy: -33.133 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -503.961328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.961328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.300305 (E_RNA) where: Base-Base interactions energy: -320.423 where: short stacking energy: -137.540 Base-Backbone interact. energy: 0.389 local terms energy: -185.267097 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -494.759836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.759836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.126962 (E_RNA) where: Base-Base interactions energy: -302.571 where: short stacking energy: -128.372 Base-Backbone interact. energy: -0.509 local terms energy: -192.047023 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.367 (S_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: 174 Temperature: 1.350000 Total energy: -477.729629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.729629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.117487 (E_RNA) where: Base-Base interactions energy: -303.434 where: short stacking energy: -127.489 Base-Backbone interact. energy: -1.106 local terms energy: -173.577429 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -41.039 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -38.240 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -799.071080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.071080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.141684 (E_RNA) where: Base-Base interactions energy: -544.694 where: short stacking energy: -237.937 Base-Backbone interact. energy: -0.077 local terms energy: -257.370765 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -48.584 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -35.587 tors. eta vs tors. theta energy: -69.193 Dist. restrs. and SS energy: 3.071 (S_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: -775.089139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.089139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.117366 (E_RNA) where: Base-Base interactions energy: -514.790 where: short stacking energy: -230.096 Base-Backbone interact. energy: -1.106 local terms energy: -259.220765 where: bonds (distance) C4'-P energy: -46.963 bonds (distance) P-C4' energy: -50.018 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -38.439 tors. eta vs tors. theta energy: -70.870 Dist. restrs. and SS energy: 0.028 (S_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: 175 Temperature: 1.000000 Total energy: -749.461150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.461150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.694535 (E_RNA) where: Base-Base interactions energy: -505.950 where: short stacking energy: -218.382 Base-Backbone interact. energy: -0.217 local terms energy: -243.528059 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -50.771 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -74.347 Dist. restrs. and SS energy: 0.233 (S_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: 175 Temperature: 1.050000 Total energy: -729.965117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.965117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.105169 (E_RNA) where: Base-Base interactions energy: -493.229 where: short stacking energy: -209.954 Base-Backbone interact. energy: -0.354 local terms energy: -236.521755 where: bonds (distance) C4'-P energy: -36.637 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -68.473 Dist. restrs. and SS energy: 0.140 (S_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: 175 Temperature: 1.100000 Total energy: -693.540139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.540139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.929281 (E_RNA) where: Base-Base interactions energy: -462.705 where: short stacking energy: -207.214 Base-Backbone interact. energy: -0.265 local terms energy: -230.959511 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -666.895336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.895336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.372628 (E_RNA) where: Base-Base interactions energy: -445.054 where: short stacking energy: -196.854 Base-Backbone interact. energy: -0.107 local terms energy: -222.211740 where: bonds (distance) C4'-P energy: -41.281 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -34.144 tors. eta vs tors. theta energy: -60.155 Dist. restrs. and SS energy: 0.477 (S_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: 175 Temperature: 1.200000 Total energy: -535.435153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.435153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.621191 (E_RNA) where: Base-Base interactions energy: -344.298 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.752 local terms energy: -190.571598 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. 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: -540.922919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.922919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.381834 (E_RNA) where: Base-Base interactions energy: -354.039 where: short stacking energy: -150.946 Base-Backbone interact. energy: -0.440 local terms energy: -186.902741 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -43.012 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -451.244715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.244715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.053014 (E_RNA) where: Base-Base interactions energy: -296.167 where: short stacking energy: -123.609 Base-Backbone interact. energy: 0.625 local terms energy: -156.510976 where: bonds (distance) C4'-P energy: -39.997 bonds (distance) P-C4' energy: -40.782 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.808 (S_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: 175 Temperature: 1.350000 Total energy: -449.870379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.145631 (E_RNA) where: Base-Base interactions energy: -292.443 where: short stacking energy: -114.381 Base-Backbone interact. energy: 2.920 local terms energy: -160.622932 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -39.545 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -805.503762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.503762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.686207 (E_RNA) where: Base-Base interactions energy: -550.153 where: short stacking energy: -246.936 Base-Backbone interact. energy: -0.017 local terms energy: -257.516383 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -43.737 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -79.955 Dist. restrs. and SS energy: 2.182 (S_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: -778.982216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.982216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.178265 (E_RNA) where: Base-Base interactions energy: -505.221 where: short stacking energy: -226.887 Base-Backbone interact. energy: -0.088 local terms energy: -273.869603 where: bonds (distance) C4'-P energy: -48.341 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -75.979 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -740.696003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.696003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.287300 (E_RNA) where: Base-Base interactions energy: -498.587 where: short stacking energy: -226.222 Base-Backbone interact. energy: -0.797 local terms energy: -241.903612 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -41.581 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -71.243 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -745.514254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.514254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.800623 (E_RNA) where: Base-Base interactions energy: -511.237 where: short stacking energy: -232.492 Base-Backbone interact. energy: -0.252 local terms energy: -234.311698 where: bonds (distance) C4'-P energy: -36.450 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -45.917 flat angles P-C4'-P energy: -29.141 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: 0.286 (S_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: 176 Temperature: 1.100000 Total energy: -723.753511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.753511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.389350 (E_RNA) where: Base-Base interactions energy: -475.551 where: short stacking energy: -206.246 Base-Backbone interact. energy: -0.207 local terms energy: -248.631437 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -53.156 flat angles C4'-P-C4' energy: -51.301 flat angles P-C4'-P energy: -36.550 tors. eta vs tors. theta energy: -70.639 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -643.729074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.729074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.840942 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -177.074 Base-Backbone interact. energy: -0.911 local terms energy: -207.512725 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -540.882097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.882097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.311982 (E_RNA) where: Base-Base interactions energy: -362.401 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.688 local terms energy: -178.222321 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -46.142 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.430 (S_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: 176 Temperature: 1.250000 Total energy: -531.390109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.390109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.614201 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -148.508 Base-Backbone interact. energy: -0.961 local terms energy: -189.383772 where: bonds (distance) C4'-P energy: -37.189 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -45.198 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 0.224 (S_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: 176 Temperature: 1.300000 Total energy: -489.325041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.325041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.754820 (E_RNA) where: Base-Base interactions energy: -311.093 where: short stacking energy: -138.767 Base-Backbone interact. energy: -0.633 local terms energy: -178.028280 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -36.544 flat angles C4'-P-C4' energy: -45.531 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -38.894 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -444.273228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.273228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.047351 (E_RNA) where: Base-Base interactions energy: -285.535 where: short stacking energy: -129.955 Base-Backbone interact. energy: 0.418 local terms energy: -159.931180 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -797.663017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.663017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.433926 (E_RNA) where: Base-Base interactions energy: -529.671 where: short stacking energy: -247.302 Base-Backbone interact. energy: -0.828 local terms energy: -269.935594 where: bonds (distance) C4'-P energy: -52.009 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: 2.771 (S_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: 177 Temperature: 0.950000 Total energy: -769.445001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.445001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.680455 (E_RNA) where: Base-Base interactions energy: -516.872 where: short stacking energy: -236.356 Base-Backbone interact. energy: -0.025 local terms energy: -252.783944 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -78.568 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -730.795660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.795660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.076071 (E_RNA) where: Base-Base interactions energy: -491.393 where: short stacking energy: -214.153 Base-Backbone interact. energy: -0.734 local terms energy: -238.949037 where: bonds (distance) C4'-P energy: -45.109 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -66.100 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -737.617695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.617695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.046405 (E_RNA) where: Base-Base interactions energy: -493.619 where: short stacking energy: -225.966 Base-Backbone interact. energy: -0.532 local terms energy: -244.895821 where: bonds (distance) C4'-P energy: -44.733 bonds (distance) P-C4' energy: -40.543 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -72.258 Dist. restrs. and SS energy: 1.429 (S_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: 177 Temperature: 1.100000 Total energy: -671.389615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.389615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.649899 (E_RNA) where: Base-Base interactions energy: -458.618 where: short stacking energy: -196.115 Base-Backbone interact. energy: 1.520 local terms energy: -214.552340 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -41.610 flat angles C4'-P-C4' energy: -49.220 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -56.040 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -663.383581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.383581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.447631 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -190.474 Base-Backbone interact. energy: -0.170 local terms energy: -215.988512 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -50.738 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -55.561 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -523.997176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.997176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.455175 (E_RNA) where: Base-Base interactions energy: -337.086 where: short stacking energy: -155.037 Base-Backbone interact. energy: -1.287 local terms energy: -186.082658 where: bonds (distance) C4'-P energy: -34.403 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.458 (S_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: 177 Temperature: 1.250000 Total energy: -492.700637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.700637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.029683 (E_RNA) where: Base-Base interactions energy: -301.938 where: short stacking energy: -136.401 Base-Backbone interact. energy: -0.218 local terms energy: -190.873830 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -45.527 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -30.380 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.329 (S_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: 177 Temperature: 1.300000 Total energy: -479.540809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.540809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.880573 (E_RNA) where: Base-Base interactions energy: -307.306 where: short stacking energy: -127.151 Base-Backbone interact. energy: 0.081 local terms energy: -172.654988 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -48.253 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -436.771072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.771072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.134348 (E_RNA) where: Base-Base interactions energy: -269.628 where: short stacking energy: -100.316 Base-Backbone interact. energy: -0.445 local terms energy: -168.061723 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -49.444 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -783.918768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.918768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.271953 (E_RNA) where: Base-Base interactions energy: -543.803 where: short stacking energy: -237.396 Base-Backbone interact. energy: -0.018 local terms energy: -242.450304 where: bonds (distance) C4'-P energy: -38.751 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -75.150 Dist. restrs. and SS energy: 2.353 (S_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: 178 Temperature: 0.950000 Total energy: -775.462653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.462653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.604069 (E_RNA) where: Base-Base interactions energy: -529.446 where: short stacking energy: -240.787 Base-Backbone interact. energy: -0.975 local terms energy: -245.182781 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -48.900 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -74.908 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -735.929385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.929385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.206283 (E_RNA) where: Base-Base interactions energy: -498.904 where: short stacking energy: -205.794 Base-Backbone interact. energy: -1.421 local terms energy: -235.881786 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -50.662 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -737.918331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.918331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.961289 (E_RNA) where: Base-Base interactions energy: -505.197 where: short stacking energy: -223.169 Base-Backbone interact. energy: 4.579 local terms energy: -237.344035 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -48.754 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -681.359055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.359055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.710118 (E_RNA) where: Base-Base interactions energy: -472.918 where: short stacking energy: -193.245 Base-Backbone interact. energy: 0.204 local terms energy: -208.995686 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -53.472 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -652.114125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.114125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.420792 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -193.007 Base-Backbone interact. energy: -0.182 local terms energy: -217.305145 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -35.805 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -61.870 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. 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: -563.585076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.585076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.137449 (E_RNA) where: Base-Base interactions energy: -377.417 where: short stacking energy: -164.671 Base-Backbone interact. energy: 0.507 local terms energy: -187.228283 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -45.965 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.552 (S_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: 178 Temperature: 1.250000 Total energy: -511.959825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.959825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.400779 (E_RNA) where: Base-Base interactions energy: -326.924 where: short stacking energy: -146.618 Base-Backbone interact. energy: -1.035 local terms energy: -184.442240 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -29.249 Dist. restrs. and SS energy: 0.441 (S_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: 178 Temperature: 1.300000 Total energy: -494.768206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.768206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.408542 (E_RNA) where: Base-Base interactions energy: -315.961 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.399 local terms energy: -179.048450 where: bonds (distance) C4'-P energy: -38.830 bonds (distance) P-C4' energy: -37.051 flat angles C4'-P-C4' energy: -38.684 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -452.457545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.457545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.496637 (E_RNA) where: Base-Base interactions energy: -289.912 where: short stacking energy: -135.775 Base-Backbone interact. energy: 0.258 local terms energy: -162.842358 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -33.565 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -795.391776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.391776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.552111 (E_RNA) where: Base-Base interactions energy: -541.572 where: short stacking energy: -235.890 Base-Backbone interact. energy: -0.430 local terms energy: -255.549365 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -73.564 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -763.408828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.408828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.827867 (E_RNA) where: Base-Base interactions energy: -525.213 where: short stacking energy: -230.734 Base-Backbone interact. energy: -0.367 local terms energy: -238.248103 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -36.141 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 0.419 (S_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: 179 Temperature: 1.000000 Total energy: -763.144897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.144897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.392426 (E_RNA) where: Base-Base interactions energy: -514.606 where: short stacking energy: -223.442 Base-Backbone interact. energy: 0.766 local terms energy: -251.552502 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -74.254 Dist. restrs. and SS energy: 2.248 (S_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: 179 Temperature: 1.050000 Total energy: -728.845299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.845299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.906355 (E_RNA) where: Base-Base interactions energy: -505.075 where: short stacking energy: -209.680 Base-Backbone interact. energy: -0.767 local terms energy: -223.064498 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -48.567 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -66.952 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -679.062537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.062537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.570676 (E_RNA) where: Base-Base interactions energy: -457.803 where: short stacking energy: -194.382 Base-Backbone interact. energy: 2.008 local terms energy: -223.775574 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -48.308 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -58.017 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -651.150529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.150529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.692551 (E_RNA) where: Base-Base interactions energy: -420.294 where: short stacking energy: -196.971 Base-Backbone interact. energy: 0.503 local terms energy: -231.901801 where: bonds (distance) C4'-P energy: -44.767 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -64.080 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -659.571418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.571418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.825959 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -210.201 Base-Backbone interact. energy: -0.088 local terms energy: -215.719020 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -67.737 Dist. restrs. and SS energy: 0.255 (S_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: 179 Temperature: 1.250000 Total energy: -496.299057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.299057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.851011 (E_RNA) where: Base-Base interactions energy: -313.271 where: short stacking energy: -148.827 Base-Backbone interact. energy: -0.891 local terms energy: -183.688309 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 1.552 (S_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: 179 Temperature: 1.300000 Total energy: -468.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.233602 (E_RNA) where: Base-Base interactions energy: -299.687 where: short stacking energy: -135.862 Base-Backbone interact. energy: -0.516 local terms energy: -169.031185 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -441.551648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.551648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.084387 (E_RNA) where: Base-Base interactions energy: -281.065 where: short stacking energy: -112.071 Base-Backbone interact. energy: 0.564 local terms energy: -161.583057 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -795.456393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.456393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.641406 (E_RNA) where: Base-Base interactions energy: -543.674 where: short stacking energy: -242.838 Base-Backbone interact. energy: -0.286 local terms energy: -254.681864 where: bonds (distance) C4'-P energy: -47.070 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -73.103 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -771.492869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.492869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.720680 (E_RNA) where: Base-Base interactions energy: -502.811 where: short stacking energy: -228.202 Base-Backbone interact. energy: -0.083 local terms energy: -268.826863 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -54.202 flat angles P-C4'-P energy: -40.656 tors. eta vs tors. theta energy: -75.059 Dist. restrs. and SS energy: 0.228 (S_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: -761.416148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.416148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.057520 (E_RNA) where: Base-Base interactions energy: -518.384 where: short stacking energy: -218.845 Base-Backbone interact. energy: 0.958 local terms energy: -244.631711 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -47.514 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -70.365 Dist. restrs. and SS energy: 0.641 (S_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: 180 Temperature: 1.050000 Total energy: -726.353059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.353059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.528137 (E_RNA) where: Base-Base interactions energy: -482.387 where: short stacking energy: -208.697 Base-Backbone interact. energy: -1.533 local terms energy: -242.608413 where: bonds (distance) C4'-P energy: -38.256 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -70.053 Dist. restrs. and SS energy: 0.175 (S_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: 180 Temperature: 1.100000 Total energy: -653.255895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.255895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.441884 (E_RNA) where: Base-Base interactions energy: -413.829 where: short stacking energy: -177.648 Base-Backbone interact. energy: -1.139 local terms energy: -238.473694 where: bonds (distance) C4'-P energy: -44.204 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -58.504 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -648.409123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.409123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.596631 (E_RNA) where: Base-Base interactions energy: -445.027 where: short stacking energy: -182.856 Base-Backbone interact. energy: -0.305 local terms energy: -203.264612 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -613.022355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.022355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.732227 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -173.536 Base-Backbone interact. energy: -0.259 local terms energy: -186.904666 where: bonds (distance) C4'-P energy: -33.100 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -29.017 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -521.734120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.734120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.520500 (E_RNA) where: Base-Base interactions energy: -336.097 where: short stacking energy: -139.809 Base-Backbone interact. energy: 0.814 local terms energy: -188.238271 where: bonds (distance) C4'-P energy: -37.720 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -39.628 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 1.786 (S_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: 180 Temperature: 1.300000 Total energy: -454.518135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.518135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.889409 (E_RNA) where: Base-Base interactions energy: -285.928 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.575 local terms energy: -168.386115 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -44.477 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -29.324 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -432.403629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.403629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.044480 (E_RNA) where: Base-Base interactions energy: -282.153 where: short stacking energy: -103.914 Base-Backbone interact. energy: 0.607 local terms energy: -151.498683 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -798.483478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.483478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.597083 (E_RNA) where: Base-Base interactions energy: -541.782 where: short stacking energy: -243.712 Base-Backbone interact. energy: 0.221 local terms energy: -259.036935 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -45.657 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -72.118 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -775.236117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.236117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.659641 (E_RNA) where: Base-Base interactions energy: -518.105 where: short stacking energy: -239.005 Base-Backbone interact. energy: -0.060 local terms energy: -257.494267 where: bonds (distance) C4'-P energy: -46.628 bonds (distance) P-C4' energy: -35.296 flat angles C4'-P-C4' energy: -60.200 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -75.086 Dist. restrs. and SS energy: 0.424 (S_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: -767.201803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.201803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.228475 (E_RNA) where: Base-Base interactions energy: -520.267 where: short stacking energy: -238.539 Base-Backbone interact. energy: -0.005 local terms energy: -246.955978 where: bonds (distance) C4'-P energy: -48.219 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -76.751 Dist. restrs. and SS energy: 0.027 (S_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: 181 Temperature: 1.050000 Total energy: -733.768722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.768722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.922497 (E_RNA) where: Base-Base interactions energy: -490.571 where: short stacking energy: -217.936 Base-Backbone interact. energy: 0.020 local terms energy: -243.370874 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -50.333 flat angles P-C4'-P energy: -31.112 tors. eta vs tors. theta energy: -69.389 Dist. restrs. and SS energy: 0.154 (S_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: 181 Temperature: 1.100000 Total energy: -645.044399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.044399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.400357 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -178.821 Base-Backbone interact. energy: -0.108 local terms energy: -222.225030 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -658.694028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.694028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.818700 (E_RNA) where: Base-Base interactions energy: -452.276 where: short stacking energy: -187.510 Base-Backbone interact. energy: -0.399 local terms energy: -206.143345 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -575.190494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.190494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.523349 (E_RNA) where: Base-Base interactions energy: -372.257 where: short stacking energy: -151.239 Base-Backbone interact. energy: -0.951 local terms energy: -202.315438 where: bonds (distance) C4'-P energy: -36.681 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -32.438 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -526.591610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.591610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.707838 (E_RNA) where: Base-Base interactions energy: -357.886 where: short stacking energy: -147.170 Base-Backbone interact. energy: -0.232 local terms energy: -169.590719 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 1.116 (S_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: 181 Temperature: 1.300000 Total energy: -433.198471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.198471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.849151 (E_RNA) where: Base-Base interactions energy: -259.018 where: short stacking energy: -112.476 Base-Backbone interact. energy: -1.050 local terms energy: -173.780468 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -32.139 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -450.002423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.002423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.672881 (E_RNA) where: Base-Base interactions energy: -301.663 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.509 local terms energy: -148.500819 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -41.420 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -789.205340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.205340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.279107 (E_RNA) where: Base-Base interactions energy: -525.954 where: short stacking energy: -232.629 Base-Backbone interact. energy: -0.043 local terms energy: -263.282379 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -75.773 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -790.141060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.141060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.078054 (E_RNA) where: Base-Base interactions energy: -523.059 where: short stacking energy: -236.188 Base-Backbone interact. energy: 0.310 local terms energy: -270.329860 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -76.327 Dist. restrs. and SS energy: 2.937 (S_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: -773.107559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.107559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.339899 (E_RNA) where: Base-Base interactions energy: -522.301 where: short stacking energy: -229.012 Base-Backbone interact. energy: -0.149 local terms energy: -250.889279 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -53.186 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -72.382 Dist. restrs. and SS energy: 0.232 (S_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: 182 Temperature: 1.050000 Total energy: -746.533857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.533857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.786713 (E_RNA) where: Base-Base interactions energy: -498.359 where: short stacking energy: -218.790 Base-Backbone interact. energy: -0.258 local terms energy: -248.169919 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -54.476 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -72.703 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -675.649273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.649273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.760273 (E_RNA) where: Base-Base interactions energy: -476.884 where: short stacking energy: -187.259 Base-Backbone interact. energy: -0.670 local terms energy: -198.206276 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -39.249 flat angles C4'-P-C4' energy: -45.822 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -652.616628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.616628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.446310 (E_RNA) where: Base-Base interactions energy: -461.824 where: short stacking energy: -210.352 Base-Backbone interact. energy: -0.244 local terms energy: -195.378195 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -61.695 Dist. restrs. and SS energy: 4.830 (S_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: 182 Temperature: 1.200000 Total energy: -600.093022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.093022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.941613 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -179.595 Base-Backbone interact. energy: -0.389 local terms energy: -189.450795 where: bonds (distance) C4'-P energy: -34.339 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -541.319708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666155 (E_RNA) where: Base-Base interactions energy: -352.983 where: short stacking energy: -153.255 Base-Backbone interact. energy: -1.080 local terms energy: -187.602879 where: bonds (distance) C4'-P energy: -34.451 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -49.181 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -461.975609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.975609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.392115 (E_RNA) where: Base-Base interactions energy: -299.835 where: short stacking energy: -129.829 Base-Backbone interact. energy: -0.480 local terms energy: -162.076698 where: bonds (distance) C4'-P energy: -36.255 bonds (distance) P-C4' energy: -34.893 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.417 (S_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: 182 Temperature: 1.350000 Total energy: -448.659016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.659016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.378110 (E_RNA) where: Base-Base interactions energy: -295.936 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.756 local terms energy: -152.685687 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -28.687 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -784.493975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.493975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.840992 (E_RNA) where: Base-Base interactions energy: -530.118 where: short stacking energy: -226.506 Base-Backbone interact. energy: -0.014 local terms energy: -254.708925 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -69.920 Dist. restrs. and SS energy: 0.347 (S_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: 183 Temperature: 0.950000 Total energy: -784.404117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.404117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.474880 (E_RNA) where: Base-Base interactions energy: -528.381 where: short stacking energy: -222.430 Base-Backbone interact. energy: -0.002 local terms energy: -256.092132 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -753.643463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.643463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.446875 (E_RNA) where: Base-Base interactions energy: -495.953 where: short stacking energy: -211.536 Base-Backbone interact. energy: -0.568 local terms energy: -258.925613 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -49.004 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -72.368 Dist. restrs. and SS energy: 1.803 (S_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: 183 Temperature: 1.050000 Total energy: -732.977313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.977313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.228290 (E_RNA) where: Base-Base interactions energy: -503.402 where: short stacking energy: -230.527 Base-Backbone interact. energy: -0.778 local terms energy: -229.047608 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -39.233 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -71.428 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -662.747940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.747940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.209231 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -178.889 Base-Backbone interact. energy: -0.313 local terms energy: -224.677324 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -55.438 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -675.874403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.874403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.119584 (E_RNA) where: Base-Base interactions energy: -450.514 where: short stacking energy: -190.901 Base-Backbone interact. energy: -0.608 local terms energy: -227.997872 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -45.354 flat angles C4'-P-C4' energy: -52.503 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -57.632 Dist. restrs. and SS energy: 3.245 (S_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: 183 Temperature: 1.200000 Total energy: -595.447231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.447231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.641219 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -150.653 Base-Backbone interact. energy: -1.834 local terms energy: -197.403710 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -42.649 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -557.880484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.880484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.294610 (E_RNA) where: Base-Base interactions energy: -357.181 where: short stacking energy: -163.850 Base-Backbone interact. energy: 0.379 local terms energy: -201.493004 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -463.298121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.298121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.658644 (E_RNA) where: Base-Base interactions energy: -285.305 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.324 local terms energy: -178.030480 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.361 (S_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: 183 Temperature: 1.350000 Total energy: -428.150292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.150292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.884585 (E_RNA) where: Base-Base interactions energy: -265.231 where: short stacking energy: -128.623 Base-Backbone interact. energy: -0.388 local terms energy: -164.265491 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -796.796331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.796331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.938190 (E_RNA) where: Base-Base interactions energy: -518.748 where: short stacking energy: -242.588 Base-Backbone interact. energy: -0.609 local terms energy: -277.581760 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -43.358 tors. eta vs tors. theta energy: -80.379 Dist. restrs. and SS energy: 0.142 (S_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: 184 Temperature: 0.950000 Total energy: -790.755181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.755181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.104121 (E_RNA) where: Base-Base interactions energy: -521.071 where: short stacking energy: -223.356 Base-Backbone interact. energy: -0.968 local terms energy: -269.064280 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -42.957 tors. eta vs tors. theta energy: -77.913 Dist. restrs. and SS energy: 0.349 (S_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: 184 Temperature: 1.000000 Total energy: -752.323617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.323617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.533676 (E_RNA) where: Base-Base interactions energy: -503.460 where: short stacking energy: -218.045 Base-Backbone interact. energy: 0.552 local terms energy: -249.624870 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -46.491 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -70.304 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -738.649477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.649477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.269719 (E_RNA) where: Base-Base interactions energy: -502.738 where: short stacking energy: -229.131 Base-Backbone interact. energy: -0.025 local terms energy: -238.507112 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -52.357 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -73.089 Dist. restrs. and SS energy: 2.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -676.929005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.929005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.493940 (E_RNA) where: Base-Base interactions energy: -469.346 where: short stacking energy: -197.567 Base-Backbone interact. energy: -0.340 local terms energy: -207.807661 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -55.024 Dist. restrs. and SS energy: 0.565 (S_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: 184 Temperature: 1.150000 Total energy: -629.353819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.353819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.811000 (E_RNA) where: Base-Base interactions energy: -418.460 where: short stacking energy: -193.938 Base-Backbone interact. energy: -0.643 local terms energy: -210.707655 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -57.322 Dist. restrs. and SS energy: 0.457 (S_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: 184 Temperature: 1.200000 Total energy: -597.205725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.205725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.469180 (E_RNA) where: Base-Base interactions energy: -404.964 where: short stacking energy: -166.279 Base-Backbone interact. energy: -0.740 local terms energy: -191.764907 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -54.280 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -517.532076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.532076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.923045 (E_RNA) where: Base-Base interactions energy: -341.023 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.078 local terms energy: -176.822557 where: bonds (distance) C4'-P energy: -34.329 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.391 (S_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: 184 Temperature: 1.300000 Total energy: -469.288072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.288072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.638581 (E_RNA) where: Base-Base interactions energy: -298.207 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.550 local terms energy: -170.881252 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -45.075 flat angles C4'-P-C4' energy: -38.650 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -451.481369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.481369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.271073 (E_RNA) where: Base-Base interactions energy: -270.907 where: short stacking energy: -110.707 Base-Backbone interact. energy: -0.474 local terms energy: -180.890238 where: bonds (distance) C4'-P energy: -50.436 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -801.992455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.992455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.220724 (E_RNA) where: Base-Base interactions energy: -528.645 where: short stacking energy: -252.609 Base-Backbone interact. energy: -0.693 local terms energy: -272.883428 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -56.694 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -81.029 Dist. restrs. and SS energy: 0.228 (S_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: 185 Temperature: 0.950000 Total energy: -779.853674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.853674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.978252 (E_RNA) where: Base-Base interactions energy: -521.393 where: short stacking energy: -237.167 Base-Backbone interact. energy: 0.899 local terms energy: -259.483603 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -77.875 Dist. restrs. and SS energy: 0.125 (S_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: 185 Temperature: 1.000000 Total energy: -739.077645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.077645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.448552 (E_RNA) where: Base-Base interactions energy: -496.952 where: short stacking energy: -223.573 Base-Backbone interact. energy: -1.781 local terms energy: -240.715170 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -51.422 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -73.951 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -740.675975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.675975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.041872 (E_RNA) where: Base-Base interactions energy: -486.844 where: short stacking energy: -206.760 Base-Backbone interact. energy: -1.285 local terms energy: -252.912542 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -49.120 flat angles C4'-P-C4' energy: -51.786 flat angles P-C4'-P energy: -38.974 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -647.852810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.852810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.246873 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -195.877 Base-Backbone interact. energy: -0.197 local terms energy: -220.147068 where: bonds (distance) C4'-P energy: -35.018 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -590.224453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.459136 (E_RNA) where: Base-Base interactions energy: -386.339 where: short stacking energy: -170.181 Base-Backbone interact. energy: 1.542 local terms energy: -205.661942 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -610.319572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.319572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.803626 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -161.953 Base-Backbone interact. energy: 1.102 local terms energy: -194.463388 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -42.156 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -511.937682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.937682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.632358 (E_RNA) where: Base-Base interactions energy: -320.677 where: short stacking energy: -140.816 Base-Backbone interact. energy: -1.266 local terms energy: -191.689292 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 1.695 (S_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: 185 Temperature: 1.300000 Total energy: -487.472309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.472309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.565093 (E_RNA) where: Base-Base interactions energy: -316.097 where: short stacking energy: -140.546 Base-Backbone interact. energy: -0.717 local terms energy: -170.751553 where: bonds (distance) C4'-P energy: -34.139 bonds (distance) P-C4' energy: -37.385 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -448.298647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.298647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.562281 (E_RNA) where: Base-Base interactions energy: -293.157 where: short stacking energy: -136.260 Base-Backbone interact. energy: -0.372 local terms energy: -155.032827 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -783.282693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.282693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.032762 (E_RNA) where: Base-Base interactions energy: -513.296 where: short stacking energy: -235.781 Base-Backbone interact. energy: -0.311 local terms energy: -270.425689 where: bonds (distance) C4'-P energy: -47.080 bonds (distance) P-C4' energy: -53.508 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -79.725 Dist. restrs. and SS energy: 0.750 (S_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: 186 Temperature: 0.950000 Total energy: -805.423582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.423582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.523400 (E_RNA) where: Base-Base interactions energy: -529.423 where: short stacking energy: -241.056 Base-Backbone interact. energy: -1.094 local terms energy: -275.005843 where: bonds (distance) C4'-P energy: -51.167 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -54.471 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -81.402 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -744.395169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.395169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.580795 (E_RNA) where: Base-Base interactions energy: -498.030 where: short stacking energy: -209.692 Base-Backbone interact. energy: -0.803 local terms energy: -245.747791 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -45.577 flat angles C4'-P-C4' energy: -52.924 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -740.563441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.563441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.887677 (E_RNA) where: Base-Base interactions energy: -490.604 where: short stacking energy: -211.655 Base-Backbone interact. energy: -0.597 local terms energy: -249.686530 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -53.945 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -67.201 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -680.820245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.820245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.093181 (E_RNA) where: Base-Base interactions energy: -451.299 where: short stacking energy: -196.920 Base-Backbone interact. energy: -0.585 local terms energy: -229.209136 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -46.372 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -33.525 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -594.406445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.406445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.752674 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -176.697 Base-Backbone interact. energy: -0.615 local terms energy: -187.920700 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -34.960 flat angles C4'-P-C4' energy: -39.242 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -620.689336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.689336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.938276 (E_RNA) where: Base-Base interactions energy: -429.110 where: short stacking energy: -172.980 Base-Backbone interact. energy: -0.518 local terms energy: -191.309563 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -527.297226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.297226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.436924 (E_RNA) where: Base-Base interactions energy: -330.152 where: short stacking energy: -149.130 Base-Backbone interact. energy: 1.294 local terms energy: -198.578453 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -472.933561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.933561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.315589 (E_RNA) where: Base-Base interactions energy: -301.225 where: short stacking energy: -127.918 Base-Backbone interact. energy: -0.437 local terms energy: -171.653854 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -30.975 Dist. restrs. and SS energy: 0.382 (S_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: 186 Temperature: 1.350000 Total energy: -451.717565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.717565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.520397 (E_RNA) where: Base-Base interactions energy: -277.350 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.643 local terms energy: -174.527093 where: bonds (distance) C4'-P energy: -41.853 bonds (distance) P-C4' energy: -44.274 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -35.735 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -770.366140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.366140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.552390 (E_RNA) where: Base-Base interactions energy: -523.045 where: short stacking energy: -235.815 Base-Backbone interact. energy: -0.164 local terms energy: -247.343163 where: bonds (distance) C4'-P energy: -40.476 bonds (distance) P-C4' energy: -47.116 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -38.521 tors. eta vs tors. theta energy: -69.953 Dist. restrs. and SS energy: 0.186 (S_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: -772.404376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.404376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.220766 (E_RNA) where: Base-Base interactions energy: -517.448 where: short stacking energy: -228.281 Base-Backbone interact. energy: -0.611 local terms energy: -255.161798 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -733.416702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.416702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.556455 (E_RNA) where: Base-Base interactions energy: -499.740 where: short stacking energy: -207.638 Base-Backbone interact. energy: -0.073 local terms energy: -233.742549 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -50.741 flat angles C4'-P-C4' energy: -44.141 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -71.361 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -736.825761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.825761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.878739 (E_RNA) where: Base-Base interactions energy: -501.428 where: short stacking energy: -223.050 Base-Backbone interact. energy: -0.474 local terms energy: -234.977086 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -684.932626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.932626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.218269 (E_RNA) where: Base-Base interactions energy: -458.244 where: short stacking energy: -184.012 Base-Backbone interact. energy: -0.310 local terms energy: -226.664394 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -53.326 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.286 (S_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: 187 Temperature: 1.150000 Total energy: -628.671287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.671287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.832653 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -177.491 Base-Backbone interact. energy: -0.911 local terms energy: -227.050797 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -55.935 Dist. restrs. and SS energy: 1.161 (S_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: 187 Temperature: 1.200000 Total energy: -602.697729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.697729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.073052 (E_RNA) where: Base-Base interactions energy: -407.215 where: short stacking energy: -185.908 Base-Backbone interact. energy: -0.719 local terms energy: -195.138593 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -56.232 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -510.854991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.854991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.304767 (E_RNA) where: Base-Base interactions energy: -328.222 where: short stacking energy: -143.499 Base-Backbone interact. energy: -1.207 local terms energy: -181.876336 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -41.396 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -483.519225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.519225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.846226 (E_RNA) where: Base-Base interactions energy: -320.103 where: short stacking energy: -138.400 Base-Backbone interact. energy: 1.181 local terms energy: -164.924067 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -41.222 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.327 (S_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: 187 Temperature: 1.350000 Total energy: -445.045665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.045665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.723024 (E_RNA) where: Base-Base interactions energy: -293.772 where: short stacking energy: -115.322 Base-Backbone interact. energy: -1.037 local terms energy: -150.914771 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -38.081 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.677 (S_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: -776.594970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.594970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.312917 (E_RNA) where: Base-Base interactions energy: -511.333 where: short stacking energy: -228.996 Base-Backbone interact. energy: -0.651 local terms energy: -265.328504 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -55.523 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -78.917 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -758.932539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.932539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.076349 (E_RNA) where: Base-Base interactions energy: -492.350 where: short stacking energy: -210.292 Base-Backbone interact. energy: -1.310 local terms energy: -265.416616 where: bonds (distance) C4'-P energy: -52.934 bonds (distance) P-C4' energy: -46.953 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -42.039 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -752.890682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.890682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.264755 (E_RNA) where: Base-Base interactions energy: -503.849 where: short stacking energy: -233.884 Base-Backbone interact. energy: -0.015 local terms energy: -249.400279 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -46.221 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -83.704 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -740.761020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.761020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.985933 (E_RNA) where: Base-Base interactions energy: -495.000 where: short stacking energy: -212.593 Base-Backbone interact. energy: -0.032 local terms energy: -245.954716 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -66.127 Dist. restrs. and SS energy: 0.225 (S_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: 188 Temperature: 1.100000 Total energy: -688.661106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.661106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.145412 (E_RNA) where: Base-Base interactions energy: -467.734 where: short stacking energy: -195.606 Base-Backbone interact. energy: -0.321 local terms energy: -221.090244 where: bonds (distance) C4'-P energy: -36.210 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -62.141 Dist. restrs. and SS energy: 0.484 (S_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: 188 Temperature: 1.150000 Total energy: -615.209322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.209322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.407720 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -167.160 Base-Backbone interact. energy: 0.586 local terms energy: -226.081628 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -52.756 flat angles C4'-P-C4' energy: -45.363 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -52.695 Dist. restrs. and SS energy: 0.198 (S_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: 188 Temperature: 1.200000 Total energy: -568.186148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.186148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.441517 (E_RNA) where: Base-Base interactions energy: -364.066 where: short stacking energy: -155.906 Base-Backbone interact. energy: -0.366 local terms energy: -205.009811 where: bonds (distance) C4'-P energy: -46.765 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -48.785 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -518.149633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.149633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.124812 (E_RNA) where: Base-Base interactions energy: -327.827 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.232 local terms energy: -191.065598 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -41.358 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -513.136426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.136426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.488598 (E_RNA) where: Base-Base interactions energy: -333.055 where: short stacking energy: -145.146 Base-Backbone interact. energy: 0.015 local terms energy: -180.448960 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -43.660 flat angles C4'-P-C4' energy: -45.099 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -40.174 Dist. restrs. and SS energy: 0.352 (S_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: 188 Temperature: 1.350000 Total energy: -451.501765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.501765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.056849 (E_RNA) where: Base-Base interactions energy: -295.239 where: short stacking energy: -117.877 Base-Backbone interact. energy: -1.093 local terms energy: -155.725422 where: bonds (distance) C4'-P energy: -36.023 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.555 (S_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: -791.968127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.968127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.018599 (E_RNA) where: Base-Base interactions energy: -526.590 where: short stacking energy: -228.880 Base-Backbone interact. energy: -0.251 local terms energy: -265.177983 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -38.079 tors. eta vs tors. theta energy: -74.887 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -762.651489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.651489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.980018 (E_RNA) where: Base-Base interactions energy: -505.645 where: short stacking energy: -226.939 Base-Backbone interact. energy: -0.255 local terms energy: -257.079819 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -55.475 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -75.425 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -754.013612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.013612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.314535 (E_RNA) where: Base-Base interactions energy: -502.758 where: short stacking energy: -224.338 Base-Backbone interact. energy: 0.216 local terms energy: -251.772899 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -55.431 flat angles P-C4'-P energy: -40.726 tors. eta vs tors. theta energy: -77.116 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -732.541170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.541170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.775647 (E_RNA) where: Base-Base interactions energy: -509.714 where: short stacking energy: -213.878 Base-Backbone interact. energy: -0.054 local terms energy: -223.008103 where: bonds (distance) C4'-P energy: -38.836 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: 0.234 (S_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: 189 Temperature: 1.100000 Total energy: -646.570547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.570547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.969714 (E_RNA) where: Base-Base interactions energy: -434.230 where: short stacking energy: -175.266 Base-Backbone interact. energy: -0.107 local terms energy: -212.632411 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -39.113 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -55.740 Dist. restrs. and SS energy: 0.399 (S_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: 189 Temperature: 1.150000 Total energy: -624.953900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.953900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.232541 (E_RNA) where: Base-Base interactions energy: -427.658 where: short stacking energy: -186.146 Base-Backbone interact. energy: -0.787 local terms energy: -197.787482 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 1.279 (S_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: 189 Temperature: 1.200000 Total energy: -572.337788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.337788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.520855 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.276 local terms energy: -198.684221 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -49.135 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -490.897668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.897668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.935251 (E_RNA) where: Base-Base interactions energy: -319.077 where: short stacking energy: -141.371 Base-Backbone interact. energy: 0.203 local terms energy: -172.060921 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -31.956 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -502.779222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.779222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.126745 (E_RNA) where: Base-Base interactions energy: -307.622 where: short stacking energy: -139.683 Base-Backbone interact. energy: 1.947 local terms energy: -197.451900 where: bonds (distance) C4'-P energy: -43.688 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -40.707 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.348 (S_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: 189 Temperature: 1.350000 Total energy: -456.086106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.086106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.117599 (E_RNA) where: Base-Base interactions energy: -297.042 where: short stacking energy: -134.911 Base-Backbone interact. energy: -0.893 local terms energy: -159.182331 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -36.867 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 1.031 (S_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: -778.590211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.590211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.774374 (E_RNA) where: Base-Base interactions energy: -517.167 where: short stacking energy: -235.742 Base-Backbone interact. energy: -0.568 local terms energy: -261.039761 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -48.103 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -39.197 tors. eta vs tors. theta energy: -73.405 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -767.171156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.171156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.205656 (E_RNA) where: Base-Base interactions energy: -518.351 where: short stacking energy: -232.307 Base-Backbone interact. energy: -0.183 local terms energy: -248.670910 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -732.743009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.743009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.820641 (E_RNA) where: Base-Base interactions energy: -474.245 where: short stacking energy: -201.208 Base-Backbone interact. energy: -1.220 local terms energy: -257.355606 where: bonds (distance) C4'-P energy: -50.640 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -35.202 tors. eta vs tors. theta energy: -72.890 Dist. restrs. and SS energy: 0.078 (S_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: 190 Temperature: 1.050000 Total energy: -745.740596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.740596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.020043 (E_RNA) where: Base-Base interactions energy: -503.463 where: short stacking energy: -205.037 Base-Backbone interact. energy: -0.336 local terms energy: -242.221446 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -37.193 tors. eta vs tors. theta energy: -67.585 Dist. restrs. and SS energy: 0.279 (S_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: 190 Temperature: 1.100000 Total energy: -681.459318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.459318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.999008 (E_RNA) where: Base-Base interactions energy: -459.287 where: short stacking energy: -197.925 Base-Backbone interact. energy: -0.157 local terms energy: -222.555023 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -37.884 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: 0.540 (S_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: 190 Temperature: 1.150000 Total energy: -616.072658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.072658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.331611 (E_RNA) where: Base-Base interactions energy: -416.435 where: short stacking energy: -172.458 Base-Backbone interact. energy: -1.296 local terms energy: -198.600224 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -44.437 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -45.368 Dist. restrs. and SS energy: 0.259 (S_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: 190 Temperature: 1.200000 Total energy: -582.264096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.264096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.409601 (E_RNA) where: Base-Base interactions energy: -370.643 where: short stacking energy: -143.753 Base-Backbone interact. energy: -1.332 local terms energy: -210.435262 where: bonds (distance) C4'-P energy: -37.331 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -550.015006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.015006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.299213 (E_RNA) where: Base-Base interactions energy: -357.595 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.411 local terms energy: -192.293680 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -40.353 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -28.506 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.284 (S_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: 190 Temperature: 1.300000 Total energy: -508.019282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.019282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134490 (E_RNA) where: Base-Base interactions energy: -337.660 where: short stacking energy: -152.561 Base-Backbone interact. energy: 3.249 local terms energy: -173.722787 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -465.648683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.648683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.019290 (E_RNA) where: Base-Base interactions energy: -299.680 where: short stacking energy: -127.909 Base-Backbone interact. energy: -0.438 local terms energy: -165.901279 where: bonds (distance) C4'-P energy: -36.801 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.371 (S_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: -800.155620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.155620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.494517 (E_RNA) where: Base-Base interactions energy: -539.209 where: short stacking energy: -250.788 Base-Backbone interact. energy: -0.586 local terms energy: -260.698973 where: bonds (distance) C4'-P energy: -46.579 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -76.841 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -766.837745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.837745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.197173 (E_RNA) where: Base-Base interactions energy: -512.597 where: short stacking energy: -232.756 Base-Backbone interact. energy: -0.706 local terms energy: -253.894102 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -78.978 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -739.275594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.275594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.542870 (E_RNA) where: Base-Base interactions energy: -492.992 where: short stacking energy: -222.657 Base-Backbone interact. energy: -0.120 local terms energy: -246.430708 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -34.674 tors. eta vs tors. theta energy: -74.758 Dist. restrs. and SS energy: 0.267 (S_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: 191 Temperature: 1.050000 Total energy: -706.573398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.573398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.819761 (E_RNA) where: Base-Base interactions energy: -479.461 where: short stacking energy: -207.399 Base-Backbone interact. energy: -0.284 local terms energy: -227.074041 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 0.246 (S_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: -717.421960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.421960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.845387 (E_RNA) where: Base-Base interactions energy: -484.478 where: short stacking energy: -209.302 Base-Backbone interact. energy: -0.010 local terms energy: -233.357703 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -37.491 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -30.981 tors. eta vs tors. theta energy: -68.371 Dist. restrs. and SS energy: 0.423 (S_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: 191 Temperature: 1.150000 Total energy: -674.076069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.076069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.569428 (E_RNA) where: Base-Base interactions energy: -446.622 where: short stacking energy: -193.794 Base-Backbone interact. energy: -1.128 local terms energy: -226.819224 where: bonds (distance) C4'-P energy: -42.841 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -56.119 Dist. restrs. and SS energy: 0.493 (S_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: 191 Temperature: 1.200000 Total energy: -593.779360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.829154 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -176.599 Base-Backbone interact. energy: 0.115 local terms energy: -195.925338 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -52.522 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -530.679023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.679023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.525368 (E_RNA) where: Base-Base interactions energy: -343.630 where: short stacking energy: -138.920 Base-Backbone interact. energy: -1.017 local terms energy: -186.878289 where: bonds (distance) C4'-P energy: -38.393 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 0.846 (S_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: 191 Temperature: 1.300000 Total energy: -481.232072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.232072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.541693 (E_RNA) where: Base-Base interactions energy: -303.932 where: short stacking energy: -131.097 Base-Backbone interact. energy: -0.310 local terms energy: -177.300005 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -472.155480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.155480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.561295 (E_RNA) where: Base-Base interactions energy: -292.405 where: short stacking energy: -125.033 Base-Backbone interact. energy: 0.181 local terms energy: -180.336951 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.406 (S_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: -816.588891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.588891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.654092 (E_RNA) where: Base-Base interactions energy: -544.535 where: short stacking energy: -254.929 Base-Backbone interact. energy: -0.101 local terms energy: -272.017911 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -54.750 flat angles P-C4'-P energy: -36.138 tors. eta vs tors. theta energy: -80.727 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -758.931857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.931857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.329208 (E_RNA) where: Base-Base interactions energy: -501.247 where: short stacking energy: -217.740 Base-Backbone interact. energy: -0.201 local terms energy: -257.881524 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -72.680 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -742.837806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.837806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.201505 (E_RNA) where: Base-Base interactions energy: -490.204 where: short stacking energy: -203.907 Base-Backbone interact. energy: -1.051 local terms energy: -251.946895 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -55.959 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -72.612 Dist. restrs. and SS energy: 0.364 (S_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: 192 Temperature: 1.050000 Total energy: -684.094255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.094255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.158488 (E_RNA) where: Base-Base interactions energy: -472.781 where: short stacking energy: -193.200 Base-Backbone interact. energy: 3.556 local terms energy: -214.934232 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -27.756 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.064 (S_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: -704.983863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.983863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.200835 (E_RNA) where: Base-Base interactions energy: -489.974 where: short stacking energy: -206.784 Base-Backbone interact. energy: -0.675 local terms energy: -214.551795 where: bonds (distance) C4'-P energy: -38.508 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -45.313 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: 0.217 (S_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: 192 Temperature: 1.150000 Total energy: -640.652600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.652600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.266849 (E_RNA) where: Base-Base interactions energy: -407.713 where: short stacking energy: -186.830 Base-Backbone interact. energy: -0.206 local terms energy: -233.348609 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -60.190 Dist. restrs. and SS energy: 0.614 (S_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: 192 Temperature: 1.200000 Total energy: -628.063126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.063126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.174819 (E_RNA) where: Base-Base interactions energy: -406.264 where: short stacking energy: -185.857 Base-Backbone interact. energy: -0.256 local terms energy: -221.654387 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -48.833 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -493.509996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.509996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.758110 (E_RNA) where: Base-Base interactions energy: -318.527 where: short stacking energy: -139.150 Base-Backbone interact. energy: 1.677 local terms energy: -176.907664 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -47.194 flat angles C4'-P-C4' energy: -36.848 flat angles P-C4'-P energy: -28.521 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.248 (S_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: 192 Temperature: 1.300000 Total energy: -483.599203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.599203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.061334 (E_RNA) where: Base-Base interactions energy: -312.439 where: short stacking energy: -135.715 Base-Backbone interact. energy: -0.589 local terms energy: -171.033501 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -34.168 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -449.379167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.379167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.417809 (E_RNA) where: Base-Base interactions energy: -285.929 where: short stacking energy: -127.286 Base-Backbone interact. energy: 3.315 local terms energy: -167.803975 where: bonds (distance) C4'-P energy: -36.319 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 1.039 (S_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: -798.091973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.091973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.577857 (E_RNA) where: Base-Base interactions energy: -526.408 where: short stacking energy: -256.185 Base-Backbone interact. energy: -0.406 local terms energy: -271.764556 where: bonds (distance) C4'-P energy: -49.970 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -82.846 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -795.514719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.514719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.514719 (E_RNA) where: Base-Base interactions energy: -540.058 where: short stacking energy: -249.592 Base-Backbone interact. energy: -0.103 local terms energy: -255.353116 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -81.386 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -716.003121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.003121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.236242 (E_RNA) where: Base-Base interactions energy: -483.363 where: short stacking energy: -199.952 Base-Backbone interact. energy: -1.556 local terms energy: -231.317720 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -56.516 Dist. restrs. and SS energy: 0.233 (S_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: 193 Temperature: 1.050000 Total energy: -726.973076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.973076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.340507 (E_RNA) where: Base-Base interactions energy: -486.276 where: short stacking energy: -207.016 Base-Backbone interact. energy: -0.039 local terms energy: -241.025916 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -52.318 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -69.732 Dist. restrs. and SS energy: 0.367 (S_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: 193 Temperature: 1.100000 Total energy: -697.739248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.739248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.070352 (E_RNA) where: Base-Base interactions energy: -471.850 where: short stacking energy: -210.517 Base-Backbone interact. energy: -0.422 local terms energy: -225.798881 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -61.520 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -620.532107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.532107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.956812 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -175.834 Base-Backbone interact. energy: -0.370 local terms energy: -215.609763 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -44.424 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -58.816 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -605.609129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.609129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.965641 (E_RNA) where: Base-Base interactions energy: -405.653 where: short stacking energy: -176.239 Base-Backbone interact. energy: 2.159 local terms energy: -202.471215 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -51.129 Dist. restrs. and SS energy: 0.357 (S_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: 193 Temperature: 1.250000 Total energy: -507.964005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.964005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.112006 (E_RNA) where: Base-Base interactions energy: -316.625 where: short stacking energy: -139.156 Base-Backbone interact. energy: -1.031 local terms energy: -190.456007 where: bonds (distance) C4'-P energy: -34.698 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -451.294152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.294152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.280335 (E_RNA) where: Base-Base interactions energy: -291.426 where: short stacking energy: -125.558 Base-Backbone interact. energy: -0.055 local terms energy: -160.799450 where: bonds (distance) C4'-P energy: -40.498 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -447.440044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.440044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.789087 (E_RNA) where: Base-Base interactions energy: -277.953 where: short stacking energy: -124.347 Base-Backbone interact. energy: -0.227 local terms energy: -178.609786 where: bonds (distance) C4'-P energy: -37.565 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -44.175 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -26.241 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -789.557791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.557791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.857391 (E_RNA) where: Base-Base interactions energy: -525.986 where: short stacking energy: -245.942 Base-Backbone interact. energy: -1.333 local terms energy: -262.538693 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -40.219 tors. eta vs tors. theta energy: -83.338 Dist. restrs. and SS energy: 0.300 (S_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: 194 Temperature: 0.950000 Total energy: -776.800144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.800144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.960755 (E_RNA) where: Base-Base interactions energy: -518.422 where: short stacking energy: -231.622 Base-Backbone interact. energy: -0.018 local terms energy: -258.520772 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -34.567 tors. eta vs tors. theta energy: -78.317 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -742.711555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.711555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.865973 (E_RNA) where: Base-Base interactions energy: -503.746 where: short stacking energy: -216.941 Base-Backbone interact. energy: -0.171 local terms energy: -238.948786 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -718.980961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.980961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.584349 (E_RNA) where: Base-Base interactions energy: -494.237 where: short stacking energy: -195.624 Base-Backbone interact. energy: -1.429 local terms energy: -223.918465 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -46.128 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -36.943 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -710.737524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.737524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.947820 (E_RNA) where: Base-Base interactions energy: -473.053 where: short stacking energy: -209.870 Base-Backbone interact. energy: -0.883 local terms energy: -237.011356 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -37.603 tors. eta vs tors. theta energy: -68.353 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -614.919223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.919223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.261958 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -181.983 Base-Backbone interact. energy: -0.073 local terms energy: -216.942243 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -27.088 tors. eta vs tors. theta energy: -54.130 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -597.944507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.944507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.971881 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -174.480 Base-Backbone interact. energy: 0.709 local terms energy: -196.591876 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 1.027 (S_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: 194 Temperature: 1.250000 Total energy: -506.404928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.404928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.706100 (E_RNA) where: Base-Base interactions energy: -328.321 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.701 local terms energy: -177.683946 where: bonds (distance) C4'-P energy: -32.858 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -462.355986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.355986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.275550 (E_RNA) where: Base-Base interactions energy: -283.924 where: short stacking energy: -122.879 Base-Backbone interact. energy: 0.534 local terms energy: -180.885481 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -46.390 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -442.768465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.768465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.707415 (E_RNA) where: Base-Base interactions energy: -291.221 where: short stacking energy: -127.467 Base-Backbone interact. energy: 1.355 local terms energy: -153.841290 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -792.734668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.734668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.046817 (E_RNA) where: Base-Base interactions energy: -542.682 where: short stacking energy: -236.349 Base-Backbone interact. energy: -0.266 local terms energy: -250.098523 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -73.892 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -780.422195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.422195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.749712 (E_RNA) where: Base-Base interactions energy: -530.767 where: short stacking energy: -228.780 Base-Backbone interact. energy: -0.127 local terms energy: -249.855254 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -55.260 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -74.450 Dist. restrs. and SS energy: 0.328 (S_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: 195 Temperature: 1.000000 Total energy: -750.463996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.463996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.628724 (E_RNA) where: Base-Base interactions energy: -515.067 where: short stacking energy: -221.544 Base-Backbone interact. energy: -0.217 local terms energy: -235.345239 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -68.867 Dist. restrs. and SS energy: 0.165 (S_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: 195 Temperature: 1.050000 Total energy: -747.425203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.425203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.697924 (E_RNA) where: Base-Base interactions energy: -509.711 where: short stacking energy: -217.040 Base-Backbone interact. energy: -0.467 local terms energy: -237.520194 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -52.251 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -70.298 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -675.662286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.662286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.109196 (E_RNA) where: Base-Base interactions energy: -468.039 where: short stacking energy: -202.303 Base-Backbone interact. energy: 1.267 local terms energy: -209.336923 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -53.802 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -624.063732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.063732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.318028 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -185.701 Base-Backbone interact. energy: -0.377 local terms energy: -210.435324 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -52.460 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -587.541909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.541909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472555 (E_RNA) where: Base-Base interactions energy: -391.140 where: short stacking energy: -155.664 Base-Backbone interact. energy: 0.380 local terms energy: -197.713222 where: bonds (distance) C4'-P energy: -40.175 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -52.356 Dist. restrs. and SS energy: 0.931 (S_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: 195 Temperature: 1.250000 Total energy: -492.125993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.125993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.240660 (E_RNA) where: Base-Base interactions energy: -325.666 where: short stacking energy: -145.838 Base-Backbone interact. energy: -1.067 local terms energy: -165.507775 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -477.252050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.252050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.759556 (E_RNA) where: Base-Base interactions energy: -304.221 where: short stacking energy: -133.117 Base-Backbone interact. energy: 0.176 local terms energy: -173.715303 where: bonds (distance) C4'-P energy: -33.087 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -29.938 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -435.165324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.165324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.235282 (E_RNA) where: Base-Base interactions energy: -290.674 where: short stacking energy: -108.224 Base-Backbone interact. energy: -0.785 local terms energy: -144.776538 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -18.716 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -792.756051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.756051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.962711 (E_RNA) where: Base-Base interactions energy: -542.656 where: short stacking energy: -232.770 Base-Backbone interact. energy: -1.569 local terms energy: -248.737782 where: bonds (distance) C4'-P energy: -39.648 bonds (distance) P-C4' energy: -49.872 flat angles C4'-P-C4' energy: -51.854 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -75.031 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -792.458779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.458779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.695323 (E_RNA) where: Base-Base interactions energy: -541.028 where: short stacking energy: -226.048 Base-Backbone interact. energy: -0.203 local terms energy: -251.464728 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -78.727 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -755.112630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.112630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.280400 (E_RNA) where: Base-Base interactions energy: -501.476 where: short stacking energy: -224.022 Base-Backbone interact. energy: 0.279 local terms energy: -254.083372 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -36.991 tors. eta vs tors. theta energy: -72.261 Dist. restrs. and SS energy: 0.168 (S_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: 196 Temperature: 1.050000 Total energy: -714.076420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.076420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.357814 (E_RNA) where: Base-Base interactions energy: -472.921 where: short stacking energy: -194.700 Base-Backbone interact. energy: -0.527 local terms energy: -240.909877 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -52.080 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -67.015 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -689.571925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.571925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.797622 (E_RNA) where: Base-Base interactions energy: -470.421 where: short stacking energy: -198.324 Base-Backbone interact. energy: 2.640 local terms energy: -222.016682 where: bonds (distance) C4'-P energy: -41.266 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -616.007863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.007863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.318355 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -164.854 Base-Backbone interact. energy: 0.226 local terms energy: -205.408709 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -46.839 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -567.607075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.135211 (E_RNA) where: Base-Base interactions energy: -371.388 where: short stacking energy: -145.946 Base-Backbone interact. energy: 0.121 local terms energy: -196.868337 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -37.518 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.528 (S_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: 196 Temperature: 1.250000 Total energy: -475.490673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.490673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.628978 (E_RNA) where: Base-Base interactions energy: -294.329 where: short stacking energy: -134.579 Base-Backbone interact. energy: -2.470 local terms energy: -178.829886 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -37.998 flat angles C4'-P-C4' energy: -36.864 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -449.450507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.450507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.937530 (E_RNA) where: Base-Base interactions energy: -278.302 where: short stacking energy: -121.354 Base-Backbone interact. energy: -1.076 local terms energy: -170.559172 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -38.336 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -473.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.408458 (E_RNA) where: Base-Base interactions energy: -297.758 where: short stacking energy: -133.954 Base-Backbone interact. energy: -0.146 local terms energy: -176.505133 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -773.961642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.961642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.254922 (E_RNA) where: Base-Base interactions energy: -520.227 where: short stacking energy: -222.484 Base-Backbone interact. energy: -0.711 local terms energy: -253.316509 where: bonds (distance) C4'-P energy: -49.208 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -70.793 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -807.654942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.654942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.836987 (E_RNA) where: Base-Base interactions energy: -553.287 where: short stacking energy: -231.949 Base-Backbone interact. energy: -0.684 local terms energy: -253.866281 where: bonds (distance) C4'-P energy: -43.785 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -52.815 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -72.222 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -748.034318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.034318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.275166 (E_RNA) where: Base-Base interactions energy: -503.619 where: short stacking energy: -220.174 Base-Backbone interact. energy: -1.049 local terms energy: -243.607624 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -69.743 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -716.528084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.528084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.689750 (E_RNA) where: Base-Base interactions energy: -492.399 where: short stacking energy: -238.261 Base-Backbone interact. energy: -0.966 local terms energy: -223.325420 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -34.410 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -71.092 Dist. restrs. and SS energy: 0.162 (S_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: 197 Temperature: 1.100000 Total energy: -720.591945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.591945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.898550 (E_RNA) where: Base-Base interactions energy: -478.057 where: short stacking energy: -219.805 Base-Backbone interact. energy: 0.022 local terms energy: -242.863538 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -34.006 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -628.048036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.048036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.074230 (E_RNA) where: Base-Base interactions energy: -420.451 where: short stacking energy: -181.355 Base-Backbone interact. energy: 1.159 local terms energy: -208.783034 where: bonds (distance) C4'-P energy: -38.285 bonds (distance) P-C4' energy: -40.202 flat angles C4'-P-C4' energy: -48.301 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -587.399711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.399711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.451207 (E_RNA) where: Base-Base interactions energy: -393.755 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.814 local terms energy: -192.882212 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -33.682 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -475.314727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.314727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.466340 (E_RNA) where: Base-Base interactions energy: -315.057 where: short stacking energy: -134.366 Base-Backbone interact. energy: -0.428 local terms energy: -159.982109 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -38.556 flat angles C4'-P-C4' energy: -41.990 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.152 (S_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: 197 Temperature: 1.300000 Total energy: -522.959548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.959548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.743951 (E_RNA) where: Base-Base interactions energy: -326.622 where: short stacking energy: -149.115 Base-Backbone interact. energy: 1.042 local terms energy: -198.163676 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -40.773 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -51.311 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -437.424856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.424856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.825554 (E_RNA) where: Base-Base interactions energy: -276.761 where: short stacking energy: -113.220 Base-Backbone interact. energy: -1.102 local terms energy: -159.963061 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -802.177735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.177735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.568014 (E_RNA) where: Base-Base interactions energy: -548.909 where: short stacking energy: -231.985 Base-Backbone interact. energy: 0.808 local terms energy: -254.467075 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -48.403 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -71.984 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -784.574858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.574858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.659856 (E_RNA) where: Base-Base interactions energy: -516.975 where: short stacking energy: -227.375 Base-Backbone interact. energy: -0.019 local terms energy: -267.665706 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -57.862 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -80.849 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -735.999213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.999213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.068549 (E_RNA) where: Base-Base interactions energy: -509.953 where: short stacking energy: -214.618 Base-Backbone interact. energy: -0.522 local terms energy: -225.593774 where: bonds (distance) C4'-P energy: -35.713 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -29.532 tors. eta vs tors. theta energy: -62.111 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -707.962539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.962539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.223359 (E_RNA) where: Base-Base interactions energy: -468.582 where: short stacking energy: -198.122 Base-Backbone interact. energy: 0.518 local terms energy: -240.158841 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -64.444 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -717.649140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.649140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.914546 (E_RNA) where: Base-Base interactions energy: -476.910 where: short stacking energy: -212.815 Base-Backbone interact. energy: -0.110 local terms energy: -240.894045 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -615.811794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.811794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.255936 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -194.879 Base-Backbone interact. energy: 2.090 local terms energy: -204.902489 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -530.363044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.363044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.708765 (E_RNA) where: Base-Base interactions energy: -341.893 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.638 local terms energy: -188.177530 where: bonds (distance) C4'-P energy: -41.469 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -548.707963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.707963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.367276 (E_RNA) where: Base-Base interactions energy: -369.296 where: short stacking energy: -156.410 Base-Backbone interact. energy: 2.799 local terms energy: -182.870585 where: bonds (distance) C4'-P energy: -33.060 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -38.701 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -42.998 Dist. restrs. and SS energy: 0.659 (S_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: 198 Temperature: 1.300000 Total energy: -501.474964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.474964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.713167 (E_RNA) where: Base-Base interactions energy: -342.175 where: short stacking energy: -148.134 Base-Backbone interact. energy: 2.974 local terms energy: -162.512107 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -39.990 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -38.315 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -479.607123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.607123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.979573 (E_RNA) where: Base-Base interactions energy: -306.288 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.257 local terms energy: -173.434040 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -35.649 flat angles C4'-P-C4' energy: -39.710 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -28.839 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -795.315274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.315274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.528615 (E_RNA) where: Base-Base interactions energy: -529.515 where: short stacking energy: -226.367 Base-Backbone interact. energy: -0.246 local terms energy: -265.767044 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -71.364 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -792.513087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.513087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.654781 (E_RNA) where: Base-Base interactions energy: -534.092 where: short stacking energy: -243.603 Base-Backbone interact. energy: -0.539 local terms energy: -258.023277 where: bonds (distance) C4'-P energy: -34.854 bonds (distance) P-C4' energy: -49.650 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -43.655 tors. eta vs tors. theta energy: -76.424 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -738.908207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.908207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.136451 (E_RNA) where: Base-Base interactions energy: -483.360 where: short stacking energy: -207.809 Base-Backbone interact. energy: -0.880 local terms energy: -254.896126 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -53.198 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -67.660 Dist. restrs. and SS energy: 0.228 (S_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: 199 Temperature: 1.050000 Total energy: -711.603156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.603156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.897391 (E_RNA) where: Base-Base interactions energy: -480.201 where: short stacking energy: -214.201 Base-Backbone interact. energy: -0.516 local terms energy: -231.181031 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -51.672 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -61.033 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -709.717206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.717206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.845116 (E_RNA) where: Base-Base interactions energy: -472.567 where: short stacking energy: -200.796 Base-Backbone interact. energy: -1.070 local terms energy: -236.208191 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -62.643 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -621.739375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.739375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.805266 (E_RNA) where: Base-Base interactions energy: -418.113 where: short stacking energy: -173.270 Base-Backbone interact. energy: 1.969 local terms energy: -205.661489 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -516.520309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.520309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.700084 (E_RNA) where: Base-Base interactions energy: -338.864 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.125 local terms energy: -177.710448 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -35.590 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.180 (S_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: 199 Temperature: 1.250000 Total energy: -524.776975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.776975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.132144 (E_RNA) where: Base-Base interactions energy: -348.635 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.495 local terms energy: -176.002408 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -35.264 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -503.440693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.440693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.372142 (E_RNA) where: Base-Base interactions energy: -328.896 where: short stacking energy: -135.672 Base-Backbone interact. energy: 0.893 local terms energy: -176.369420 where: bonds (distance) C4'-P energy: -35.167 bonds (distance) P-C4' energy: -39.852 flat angles C4'-P-C4' energy: -40.341 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -445.118246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.118246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.516707 (E_RNA) where: Base-Base interactions energy: -280.692 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.291 local terms energy: -164.533432 where: bonds (distance) C4'-P energy: -34.918 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -813.711840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.711840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.971052 (E_RNA) where: Base-Base interactions energy: -552.422 where: short stacking energy: -252.613 Base-Backbone interact. energy: -0.385 local terms energy: -261.164291 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -78.544 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -777.280641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.280641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.872532 (E_RNA) where: Base-Base interactions energy: -509.522 where: short stacking energy: -229.412 Base-Backbone interact. energy: 0.093 local terms energy: -268.443225 where: bonds (distance) C4'-P energy: -48.159 bonds (distance) P-C4' energy: -44.635 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -38.359 tors. eta vs tors. theta energy: -80.060 Dist. restrs. and SS energy: 0.592 (S_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: 200 Temperature: 1.000000 Total energy: -745.106416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.106416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.355701 (E_RNA) where: Base-Base interactions energy: -495.419 where: short stacking energy: -232.546 Base-Backbone interact. energy: -0.598 local terms energy: -249.337767 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -71.156 Dist. restrs. and SS energy: 0.249 (S_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: 200 Temperature: 1.050000 Total energy: -743.399451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.399451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.856744 (E_RNA) where: Base-Base interactions energy: -493.249 where: short stacking energy: -219.166 Base-Backbone interact. energy: -1.138 local terms energy: -249.470431 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -72.908 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -704.428658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.428658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.833537 (E_RNA) where: Base-Base interactions energy: -486.401 where: short stacking energy: -205.420 Base-Backbone interact. energy: -1.334 local terms energy: -217.098987 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -37.580 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -614.430468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.430468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.600598 (E_RNA) where: Base-Base interactions energy: -409.891 where: short stacking energy: -170.660 Base-Backbone interact. energy: -1.062 local terms energy: -203.648079 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -45.264 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -479.178386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.178386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.761770 (E_RNA) where: Base-Base interactions energy: -303.392 where: short stacking energy: -136.874 Base-Backbone interact. energy: -0.621 local terms energy: -175.748394 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -37.890 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.583 (S_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: 200 Temperature: 1.250000 Total energy: -528.970384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.701703 (E_RNA) where: Base-Base interactions energy: -338.230 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.378 local terms energy: -191.093659 where: bonds (distance) C4'-P energy: -41.261 bonds (distance) P-C4' energy: -43.199 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -30.319 tors. eta vs tors. theta energy: -32.792 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -464.743106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.743106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.138265 (E_RNA) where: Base-Base interactions energy: -295.757 where: short stacking energy: -132.153 Base-Backbone interact. energy: -0.559 local terms energy: -169.822153 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -438.303818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.303818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.129254 (E_RNA) where: Base-Base interactions energy: -278.816 where: short stacking energy: -117.404 Base-Backbone interact. energy: 3.583 local terms energy: -163.896595 where: bonds (distance) C4'-P energy: -39.700 bonds (distance) P-C4' energy: -35.505 flat angles C4'-P-C4' energy: -37.752 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -799.953348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.953348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.060967 (E_RNA) where: Base-Base interactions energy: -552.944 where: short stacking energy: -249.817 Base-Backbone interact. energy: -0.095 local terms energy: -247.021861 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -76.471 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -802.390984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.390984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.686876 (E_RNA) where: Base-Base interactions energy: -550.757 where: short stacking energy: -241.602 Base-Backbone interact. energy: -0.052 local terms energy: -251.877880 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -42.310 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -40.211 tors. eta vs tors. theta energy: -77.680 Dist. restrs. and SS energy: 0.296 (S_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: 201 Temperature: 1.000000 Total energy: -764.974899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.974899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.194409 (E_RNA) where: Base-Base interactions energy: -521.440 where: short stacking energy: -233.101 Base-Backbone interact. energy: 0.068 local terms energy: -243.822282 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -52.236 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -73.229 Dist. restrs. and SS energy: 0.220 (S_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: 201 Temperature: 1.050000 Total energy: -748.208499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.208499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.418775 (E_RNA) where: Base-Base interactions energy: -502.555 where: short stacking energy: -210.575 Base-Backbone interact. energy: -0.844 local terms energy: -245.019681 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -74.761 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -669.137783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.137783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.386727 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -186.420 Base-Backbone interact. energy: -1.538 local terms energy: -223.479577 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -45.952 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -58.993 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -620.085477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.085477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.347430 (E_RNA) where: Base-Base interactions energy: -407.257 where: short stacking energy: -171.747 Base-Backbone interact. energy: -0.161 local terms energy: -212.929609 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -48.591 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -56.627 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -473.364526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.364526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.126002 (E_RNA) where: Base-Base interactions energy: -296.337 where: short stacking energy: -125.409 Base-Backbone interact. energy: -0.470 local terms energy: -177.319534 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -30.547 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 0.761 (S_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: 201 Temperature: 1.250000 Total energy: -507.211385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.211385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.274685 (E_RNA) where: Base-Base interactions energy: -324.167 where: short stacking energy: -130.271 Base-Backbone interact. energy: 0.304 local terms energy: -183.412042 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -439.193084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.193084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.806100 (E_RNA) where: Base-Base interactions energy: -258.401 where: short stacking energy: -114.836 Base-Backbone interact. energy: -1.144 local terms energy: -182.260770 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -485.751557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.751557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.007559 (E_RNA) where: Base-Base interactions energy: -328.182 where: short stacking energy: -133.061 Base-Backbone interact. energy: -0.474 local terms energy: -157.352306 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -812.014598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.014598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.181111 (E_RNA) where: Base-Base interactions energy: -528.582 where: short stacking energy: -244.438 Base-Backbone interact. energy: -1.288 local terms energy: -282.310514 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -54.338 flat angles C4'-P-C4' energy: -57.895 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -80.470 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -781.972740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.972740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.008397 (E_RNA) where: Base-Base interactions energy: -522.052 where: short stacking energy: -234.152 Base-Backbone interact. energy: 0.185 local terms energy: -260.140834 where: bonds (distance) C4'-P energy: -46.379 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: 0.036 (S_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: -753.518958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.518958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.882126 (E_RNA) where: Base-Base interactions energy: -501.512 where: short stacking energy: -218.799 Base-Backbone interact. energy: -0.409 local terms energy: -251.961198 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -70.548 Dist. restrs. and SS energy: 0.363 (S_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: 202 Temperature: 1.050000 Total energy: -727.494414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.494414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.594137 (E_RNA) where: Base-Base interactions energy: -496.623 where: short stacking energy: -210.767 Base-Backbone interact. energy: -0.802 local terms energy: -230.169295 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -37.672 flat angles C4'-P-C4' energy: -53.362 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -662.356918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.356918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.556351 (E_RNA) where: Base-Base interactions energy: -457.888 where: short stacking energy: -199.012 Base-Backbone interact. energy: -0.377 local terms energy: -204.291159 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -40.306 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -620.857225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.857225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.511220 (E_RNA) where: Base-Base interactions energy: -421.473 where: short stacking energy: -171.211 Base-Backbone interact. energy: -0.492 local terms energy: -199.545842 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -528.709177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.709177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.055262 (E_RNA) where: Base-Base interactions energy: -337.061 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.041 local terms energy: -191.952801 where: bonds (distance) C4'-P energy: -42.359 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -41.630 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.346 (S_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: 202 Temperature: 1.250000 Total energy: -497.156058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.156058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.393406 (E_RNA) where: Base-Base interactions energy: -303.794 where: short stacking energy: -125.883 Base-Backbone interact. energy: 0.051 local terms energy: -193.650414 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -32.619 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -522.741372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.741372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.071707 (E_RNA) where: Base-Base interactions energy: -354.934 where: short stacking energy: -129.957 Base-Backbone interact. energy: 1.998 local terms energy: -170.135561 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -35.343 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -433.457569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.457569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.428246 (E_RNA) where: Base-Base interactions energy: -286.615 where: short stacking energy: -123.449 Base-Backbone interact. energy: 0.922 local terms energy: -150.735156 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -41.099 flat angles C4'-P-C4' energy: -36.058 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -809.400820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.400820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.742519 (E_RNA) where: Base-Base interactions energy: -554.624 where: short stacking energy: -253.686 Base-Backbone interact. energy: 1.724 local terms energy: -256.842357 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -49.599 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 0.342 (S_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: -780.227219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.227219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.821158 (E_RNA) where: Base-Base interactions energy: -524.733 where: short stacking energy: -237.843 Base-Backbone interact. energy: -1.256 local terms energy: -254.832887 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -40.403 tors. eta vs tors. theta energy: -73.379 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -753.244687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.244687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.344852 (E_RNA) where: Base-Base interactions energy: -508.767 where: short stacking energy: -212.180 Base-Backbone interact. energy: 0.457 local terms energy: -245.034719 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -49.682 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -29.600 tors. eta vs tors. theta energy: -67.998 Dist. restrs. and SS energy: 0.100 (S_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: 203 Temperature: 1.050000 Total energy: -731.122689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.122689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.474276 (E_RNA) where: Base-Base interactions energy: -493.761 where: short stacking energy: -226.532 Base-Backbone interact. energy: -0.106 local terms energy: -237.607297 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -40.665 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -69.345 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -714.893246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.893246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.448789 (E_RNA) where: Base-Base interactions energy: -462.449 where: short stacking energy: -199.411 Base-Backbone interact. energy: -0.287 local terms energy: -252.711999 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -52.070 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -62.107 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -625.354044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.354044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.521046 (E_RNA) where: Base-Base interactions energy: -419.329 where: short stacking energy: -178.871 Base-Backbone interact. energy: 2.482 local terms energy: -208.674148 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -53.242 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -523.802927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.245290 (E_RNA) where: Base-Base interactions energy: -345.631 where: short stacking energy: -137.408 Base-Backbone interact. energy: 1.331 local terms energy: -179.945984 where: bonds (distance) C4'-P energy: -44.683 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -560.316578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.316578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.532729 (E_RNA) where: Base-Base interactions energy: -379.656 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.522 local terms energy: -180.355016 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.216 (S_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: 203 Temperature: 1.300000 Total energy: -469.519748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.519748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.930694 (E_RNA) where: Base-Base interactions energy: -299.269 where: short stacking energy: -125.689 Base-Backbone interact. energy: -1.077 local terms energy: -169.584465 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -27.060 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -420.133877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.133877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.987743 (E_RNA) where: Base-Base interactions energy: -266.852 where: short stacking energy: -110.997 Base-Backbone interact. energy: -0.207 local terms energy: -154.928745 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -36.026 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -802.126832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.126832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.458355 (E_RNA) where: Base-Base interactions energy: -544.862 where: short stacking energy: -235.987 Base-Backbone interact. energy: -0.211 local terms energy: -257.385536 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -38.519 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: 0.332 (S_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: -779.587777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.587777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.790669 (E_RNA) where: Base-Base interactions energy: -523.024 where: short stacking energy: -239.538 Base-Backbone interact. energy: 0.274 local terms energy: -257.040681 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -76.539 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -753.400659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.400659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.917609 (E_RNA) where: Base-Base interactions energy: -519.338 where: short stacking energy: -226.656 Base-Backbone interact. energy: 0.659 local terms energy: -235.238468 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -41.756 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 0.517 (S_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: 204 Temperature: 1.050000 Total energy: -752.934293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.934293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.223914 (E_RNA) where: Base-Base interactions energy: -508.666 where: short stacking energy: -226.573 Base-Backbone interact. energy: 0.107 local terms energy: -244.664360 where: bonds (distance) C4'-P energy: -36.726 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -54.442 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -71.985 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -701.725226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.725226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.990857 (E_RNA) where: Base-Base interactions energy: -469.763 where: short stacking energy: -214.320 Base-Backbone interact. energy: -0.475 local terms energy: -231.753382 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -76.859 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -629.127557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.127557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.486193 (E_RNA) where: Base-Base interactions energy: -425.363 where: short stacking energy: -177.893 Base-Backbone interact. energy: 1.219 local terms energy: -205.341423 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -36.357 flat angles C4'-P-C4' energy: -41.421 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -53.602 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -566.526749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.526749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282396 (E_RNA) where: Base-Base interactions energy: -374.377 where: short stacking energy: -156.538 Base-Backbone interact. energy: -1.149 local terms energy: -191.755760 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -48.579 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -498.725336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.725336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.208514 (E_RNA) where: Base-Base interactions energy: -327.824 where: short stacking energy: -126.374 Base-Backbone interact. energy: -0.033 local terms energy: -171.351936 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -427.377909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.377909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.046953 (E_RNA) where: Base-Base interactions energy: -265.662 where: short stacking energy: -126.784 Base-Backbone interact. energy: 2.135 local terms energy: -165.520492 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -21.580 Dist. restrs. and SS energy: 1.669 (S_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: 204 Temperature: 1.350000 Total energy: -438.757142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.757142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.462269 (E_RNA) where: Base-Base interactions energy: -278.200 where: short stacking energy: -110.560 Base-Backbone interact. energy: -0.080 local terms energy: -161.182295 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -783.154154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.154154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.407356 (E_RNA) where: Base-Base interactions energy: -527.006 where: short stacking energy: -229.640 Base-Backbone interact. energy: -0.230 local terms energy: -256.170671 where: bonds (distance) C4'-P energy: -52.416 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -51.267 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -72.518 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -787.681953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.681953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.754294 (E_RNA) where: Base-Base interactions energy: -536.969 where: short stacking energy: -232.110 Base-Backbone interact. energy: -0.611 local terms energy: -250.174207 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -53.105 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -74.169 Dist. restrs. and SS energy: 0.072 (S_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: -748.083938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.083938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.242898 (E_RNA) where: Base-Base interactions energy: -502.517 where: short stacking energy: -217.542 Base-Backbone interact. energy: -1.222 local terms energy: -244.504249 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -39.560 flat angles C4'-P-C4' energy: -55.673 flat angles P-C4'-P energy: -29.875 tors. eta vs tors. theta energy: -72.694 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -740.258746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.258746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.634430 (E_RNA) where: Base-Base interactions energy: -496.671 where: short stacking energy: -214.169 Base-Backbone interact. energy: -0.068 local terms energy: -243.895269 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -42.196 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -35.322 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -700.066983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.066983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.261320 (E_RNA) where: Base-Base interactions energy: -455.546 where: short stacking energy: -208.687 Base-Backbone interact. energy: 0.009 local terms energy: -244.724523 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -50.261 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -34.473 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -670.416839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.416839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.650939 (E_RNA) where: Base-Base interactions energy: -451.225 where: short stacking energy: -197.621 Base-Backbone interact. energy: -0.125 local terms energy: -219.300375 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -48.836 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -568.936299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.936299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.941514 (E_RNA) where: Base-Base interactions energy: -385.971 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.713 local terms energy: -182.257607 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -38.998 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -501.768272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.768272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.899703 (E_RNA) where: Base-Base interactions energy: -319.376 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.557 local terms energy: -181.966980 where: bonds (distance) C4'-P energy: -39.762 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -452.466995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.466995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.045508 (E_RNA) where: Base-Base interactions energy: -277.021 where: short stacking energy: -114.261 Base-Backbone interact. energy: 0.085 local terms energy: -176.109420 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -29.385 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.579 (S_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: 205 Temperature: 1.350000 Total energy: -459.456481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.456481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.699110 (E_RNA) where: Base-Base interactions energy: -296.069 where: short stacking energy: -124.621 Base-Backbone interact. energy: -0.738 local terms energy: -162.891365 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -39.066 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -794.071633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.071633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.193395 (E_RNA) where: Base-Base interactions energy: -541.780 where: short stacking energy: -229.554 Base-Backbone interact. energy: -0.253 local terms energy: -252.160281 where: bonds (distance) C4'-P energy: -46.773 bonds (distance) P-C4' energy: -47.729 flat angles C4'-P-C4' energy: -49.775 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -73.447 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -784.617752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.617752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.117114 (E_RNA) where: Base-Base interactions energy: -529.778 where: short stacking energy: -232.775 Base-Backbone interact. energy: -0.162 local terms energy: -255.176856 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -73.431 Dist. restrs. and SS energy: 0.499 (S_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: 206 Temperature: 1.000000 Total energy: -758.901990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.901990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.104372 (E_RNA) where: Base-Base interactions energy: -514.074 where: short stacking energy: -228.082 Base-Backbone interact. energy: -0.065 local terms energy: -244.965301 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -51.088 flat angles P-C4'-P energy: -33.754 tors. eta vs tors. theta energy: -74.645 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -749.896797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.896797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.263175 (E_RNA) where: Base-Base interactions energy: -514.986 where: short stacking energy: -232.790 Base-Backbone interact. energy: -0.540 local terms energy: -234.737221 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -689.197952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.197952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.425167 (E_RNA) where: Base-Base interactions energy: -461.484 where: short stacking energy: -182.293 Base-Backbone interact. energy: -0.116 local terms energy: -227.824724 where: bonds (distance) C4'-P energy: -50.016 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -46.767 flat angles P-C4'-P energy: -28.160 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -693.233882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.233882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.440358 (E_RNA) where: Base-Base interactions energy: -479.291 where: short stacking energy: -211.612 Base-Backbone interact. energy: 1.711 local terms energy: -215.860319 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -41.189 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -59.137 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -559.104761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.104761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.741735 (E_RNA) where: Base-Base interactions energy: -361.478 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.523 local terms energy: -197.740758 where: bonds (distance) C4'-P energy: -42.513 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -48.749 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -538.377593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.377593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.471931 (E_RNA) where: Base-Base interactions energy: -333.787 where: short stacking energy: -137.612 Base-Backbone interact. energy: 0.883 local terms energy: -206.567533 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 1.094 (S_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: 206 Temperature: 1.300000 Total energy: -458.006632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.006632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.026204 (E_RNA) where: Base-Base interactions energy: -304.759 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.985 local terms energy: -157.281810 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -427.378707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.378707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.659014 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -107.547 Base-Backbone interact. energy: 0.188 local terms energy: -162.817181 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -38.496 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -791.533096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.533096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.562088 (E_RNA) where: Base-Base interactions energy: -532.535 where: short stacking energy: -234.067 Base-Backbone interact. energy: -1.289 local terms energy: -257.738470 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -42.979 tors. eta vs tors. theta energy: -72.340 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -786.608452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.608452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.787690 (E_RNA) where: Base-Base interactions energy: -534.701 where: short stacking energy: -226.692 Base-Backbone interact. energy: -0.641 local terms energy: -251.445732 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -49.048 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -71.041 Dist. restrs. and SS energy: 0.179 (S_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: 207 Temperature: 1.000000 Total energy: -737.202867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.202867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.586751 (E_RNA) where: Base-Base interactions energy: -495.931 where: short stacking energy: -208.258 Base-Backbone interact. energy: -0.334 local terms energy: -241.321642 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -31.622 tors. eta vs tors. theta energy: -66.342 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -720.995500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.995500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.329317 (E_RNA) where: Base-Base interactions energy: -485.151 where: short stacking energy: -224.559 Base-Backbone interact. energy: -0.831 local terms energy: -235.347210 where: bonds (distance) C4'-P energy: -35.348 bonds (distance) P-C4' energy: -37.629 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -76.554 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -705.730382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.730382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.986547 (E_RNA) where: Base-Base interactions energy: -468.306 where: short stacking energy: -215.374 Base-Backbone interact. energy: -1.799 local terms energy: -235.881889 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -34.670 tors. eta vs tors. theta energy: -72.856 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -684.233412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.233412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.414562 (E_RNA) where: Base-Base interactions energy: -463.054 where: short stacking energy: -184.415 Base-Backbone interact. energy: -0.122 local terms energy: -221.238182 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -571.009684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.009684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.996866 (E_RNA) where: Base-Base interactions energy: -365.612 where: short stacking energy: -180.262 Base-Backbone interact. energy: -1.463 local terms energy: -204.922117 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -552.666157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.666157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.775445 (E_RNA) where: Base-Base interactions energy: -367.973 where: short stacking energy: -170.851 Base-Backbone interact. energy: 0.715 local terms energy: -185.517614 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -38.432 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -53.818 Dist. restrs. and SS energy: 0.109 (S_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: 207 Temperature: 1.300000 Total energy: -485.028299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.028299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.647255 (E_RNA) where: Base-Base interactions energy: -315.531 where: short stacking energy: -126.900 Base-Backbone interact. energy: -1.025 local terms energy: -169.091651 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -432.244344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.244344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.053610 (E_RNA) where: Base-Base interactions energy: -269.345 where: short stacking energy: -120.419 Base-Backbone interact. energy: 0.075 local terms energy: -163.784354 where: bonds (distance) C4'-P energy: -37.631 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -42.104 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -791.846775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.846775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.931655 (E_RNA) where: Base-Base interactions energy: -530.487 where: short stacking energy: -232.329 Base-Backbone interact. energy: -0.168 local terms energy: -261.276548 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -35.079 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -38.483 tors. eta vs tors. theta energy: -82.260 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -793.503121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.503121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.710398 (E_RNA) where: Base-Base interactions energy: -545.986 where: short stacking energy: -235.728 Base-Backbone interact. energy: 0.409 local terms energy: -248.133248 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -75.858 Dist. restrs. and SS energy: 0.207 (S_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: -758.286292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.286292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.444509 (E_RNA) where: Base-Base interactions energy: -510.284 where: short stacking energy: -234.953 Base-Backbone interact. energy: -1.044 local terms energy: -247.116345 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -38.306 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -39.986 tors. eta vs tors. theta energy: -70.083 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -732.994006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.994006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.198406 (E_RNA) where: Base-Base interactions energy: -484.816 where: short stacking energy: -218.996 Base-Backbone interact. energy: -0.091 local terms energy: -248.291539 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -46.861 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -33.509 tors. eta vs tors. theta energy: -77.305 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -705.816860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.816860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.878006 (E_RNA) where: Base-Base interactions energy: -464.206 where: short stacking energy: -204.320 Base-Backbone interact. energy: -0.043 local terms energy: -242.628814 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -67.604 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -685.926061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.926061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.450802 (E_RNA) where: Base-Base interactions energy: -463.287 where: short stacking energy: -188.792 Base-Backbone interact. energy: -0.094 local terms energy: -223.070484 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -46.351 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -65.293 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -590.193494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.193494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.697281 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -168.599 Base-Backbone interact. energy: -0.617 local terms energy: -182.391341 where: bonds (distance) C4'-P energy: -33.674 bonds (distance) P-C4' energy: -37.851 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -544.231795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.231795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.740576 (E_RNA) where: Base-Base interactions energy: -354.831 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.056 local terms energy: -189.854045 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.509 (S_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: 208 Temperature: 1.300000 Total energy: -487.397785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.397785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.659647 (E_RNA) where: Base-Base interactions energy: -317.787 where: short stacking energy: -127.455 Base-Backbone interact. energy: -0.929 local terms energy: -168.943245 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -427.033208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.033208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.112145 (E_RNA) where: Base-Base interactions energy: -265.727 where: short stacking energy: -118.509 Base-Backbone interact. energy: 0.611 local terms energy: -162.996647 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -29.651 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -793.703220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.703220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.721570 (E_RNA) where: Base-Base interactions energy: -533.639 where: short stacking energy: -230.745 Base-Backbone interact. energy: -0.676 local terms energy: -259.406764 where: bonds (distance) C4'-P energy: -48.202 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -75.446 Dist. restrs. and SS energy: 0.018 (S_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: -766.985456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.985456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.252779 (E_RNA) where: Base-Base interactions energy: -516.212 where: short stacking energy: -227.881 Base-Backbone interact. energy: -0.354 local terms energy: -250.687124 where: bonds (distance) C4'-P energy: -53.102 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -66.874 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -785.853797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.853797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.985581 (E_RNA) where: Base-Base interactions energy: -538.571 where: short stacking energy: -226.017 Base-Backbone interact. energy: -0.211 local terms energy: -247.203512 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -74.227 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -743.228295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.228295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.657041 (E_RNA) where: Base-Base interactions energy: -496.834 where: short stacking energy: -219.244 Base-Backbone interact. energy: -0.427 local terms energy: -246.396178 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -53.193 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -72.384 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -692.081513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.081513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.214958 (E_RNA) where: Base-Base interactions energy: -464.744 where: short stacking energy: -202.711 Base-Backbone interact. energy: -0.247 local terms energy: -227.223482 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -56.922 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -699.004612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.004612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.355180 (E_RNA) where: Base-Base interactions energy: -462.684 where: short stacking energy: -185.728 Base-Backbone interact. energy: -0.384 local terms energy: -236.287423 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -60.781 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -602.784847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.784847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.076909 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -158.658 Base-Backbone interact. energy: -1.985 local terms energy: -197.283620 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -29.945 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -553.352095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.352095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.597191 (E_RNA) where: Base-Base interactions energy: -373.880 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.846 local terms energy: -178.871118 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.245 (S_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: 209 Temperature: 1.300000 Total energy: -493.607718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.607718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.930526 (E_RNA) where: Base-Base interactions energy: -325.571 where: short stacking energy: -137.168 Base-Backbone interact. energy: -0.485 local terms energy: -167.874696 where: bonds (distance) C4'-P energy: -34.990 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -42.618 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -432.941425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.941425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.279008 (E_RNA) where: Base-Base interactions energy: -277.691 where: short stacking energy: -119.889 Base-Backbone interact. energy: 1.684 local terms energy: -157.271727 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -39.535 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -793.738492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.738492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.416511 (E_RNA) where: Base-Base interactions energy: -533.549 where: short stacking energy: -243.747 Base-Backbone interact. energy: -0.105 local terms energy: -260.763113 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -47.382 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -78.423 Dist. restrs. and SS energy: 0.678 (S_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: -744.644072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.644072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.644072 (E_RNA) where: Base-Base interactions energy: -490.726 where: short stacking energy: -212.786 Base-Backbone interact. energy: -0.948 local terms energy: -252.970530 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -43.658 tors. eta vs tors. theta energy: -67.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -750.853539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.853539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.058068 (E_RNA) where: Base-Base interactions energy: -513.034 where: short stacking energy: -228.371 Base-Backbone interact. energy: -0.667 local terms energy: -237.356677 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -37.385 tors. eta vs tors. theta energy: -69.366 Dist. restrs. and SS energy: 0.205 (S_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: 210 Temperature: 1.050000 Total energy: -730.220178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.220178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.804635 (E_RNA) where: Base-Base interactions energy: -496.409 where: short stacking energy: -215.829 Base-Backbone interact. energy: -0.695 local terms energy: -233.700287 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -72.757 Dist. restrs. and SS energy: 0.584 (S_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: 210 Temperature: 1.100000 Total energy: -734.461515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.461515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.672236 (E_RNA) where: Base-Base interactions energy: -509.001 where: short stacking energy: -218.244 Base-Backbone interact. energy: -0.943 local terms energy: -224.727987 where: bonds (distance) C4'-P energy: -38.711 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -702.577283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.577283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.205408 (E_RNA) where: Base-Base interactions energy: -495.261 where: short stacking energy: -195.782 Base-Backbone interact. energy: -0.505 local terms energy: -207.439149 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -38.345 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -67.223 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -663.399128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.399128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.141658 (E_RNA) where: Base-Base interactions energy: -455.383 where: short stacking energy: -199.686 Base-Backbone interact. energy: -0.445 local terms energy: -208.313629 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -38.643 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -58.817 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -573.688256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.688256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.043824 (E_RNA) where: Base-Base interactions energy: -380.953 where: short stacking energy: -159.253 Base-Backbone interact. energy: 0.056 local terms energy: -193.147440 where: bonds (distance) C4'-P energy: -31.995 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.356 (S_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: 210 Temperature: 1.300000 Total energy: -511.347156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.347156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.562179 (E_RNA) where: Base-Base interactions energy: -317.626 where: short stacking energy: -152.967 Base-Backbone interact. energy: 1.067 local terms energy: -196.003643 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -474.255027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.255027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.843065 (E_RNA) where: Base-Base interactions energy: -294.458 where: short stacking energy: -131.628 Base-Backbone interact. energy: -0.781 local terms energy: -179.604857 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -800.063615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.063615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.110401 (E_RNA) where: Base-Base interactions energy: -524.875 where: short stacking energy: -237.410 Base-Backbone interact. energy: 0.036 local terms energy: -275.271287 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -53.941 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -81.966 Dist. restrs. and SS energy: 0.047 (S_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: 211 Temperature: 0.950000 Total energy: -784.294747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.294747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.584393 (E_RNA) where: Base-Base interactions energy: -517.948 where: short stacking energy: -224.630 Base-Backbone interact. energy: -0.322 local terms energy: -266.314427 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -51.551 flat angles C4'-P-C4' energy: -53.157 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -81.357 Dist. restrs. and SS energy: 0.290 (S_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: 211 Temperature: 1.000000 Total energy: -753.180263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.180263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.342274 (E_RNA) where: Base-Base interactions energy: -513.578 where: short stacking energy: -230.823 Base-Backbone interact. energy: -0.055 local terms energy: -239.709250 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: 0.162 (S_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: 211 Temperature: 1.050000 Total energy: -739.135955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.135955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.518581 (E_RNA) where: Base-Base interactions energy: -488.139 where: short stacking energy: -208.488 Base-Backbone interact. energy: -0.372 local terms energy: -251.007582 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -49.356 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -71.322 Dist. restrs. and SS energy: 0.383 (S_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: 211 Temperature: 1.100000 Total energy: -726.993455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.993455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.105841 (E_RNA) where: Base-Base interactions energy: -488.918 where: short stacking energy: -212.050 Base-Backbone interact. energy: -0.581 local terms energy: -237.606861 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -50.948 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -72.322 Dist. restrs. and SS energy: 0.112 (S_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: -685.024943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.024943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.366049 (E_RNA) where: Base-Base interactions energy: -459.079 where: short stacking energy: -194.212 Base-Backbone interact. energy: -0.467 local terms energy: -225.820600 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -44.019 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -67.783 Dist. restrs. and SS energy: 0.341 (S_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: 211 Temperature: 1.200000 Total energy: -668.945206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.945206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.078370 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -185.033 Base-Backbone interact. energy: -0.024 local terms energy: -234.455185 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -53.962 flat angles P-C4'-P energy: -29.841 tors. eta vs tors. theta energy: -59.268 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -530.924399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.924399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.182314 (E_RNA) where: Base-Base interactions energy: -356.420 where: short stacking energy: -141.684 Base-Backbone interact. energy: 0.324 local terms energy: -175.086452 where: bonds (distance) C4'-P energy: -44.891 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -40.659 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.258 (S_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: 211 Temperature: 1.300000 Total energy: -538.191284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.191284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.436908 (E_RNA) where: Base-Base interactions energy: -351.392 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.674 local terms energy: -186.371174 where: bonds (distance) C4'-P energy: -35.068 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -39.511 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -427.175030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.175030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.652061 (E_RNA) where: Base-Base interactions energy: -264.264 where: short stacking energy: -108.698 Base-Backbone interact. energy: -0.527 local terms energy: -162.861536 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -37.803 tors. eta vs tors. theta energy: -23.748 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -811.032321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.032321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.169616 (E_RNA) where: Base-Base interactions energy: -540.165 where: short stacking energy: -244.470 Base-Backbone interact. energy: -0.751 local terms energy: -270.253828 where: bonds (distance) C4'-P energy: -44.442 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -80.414 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -776.628966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.628966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.250561 (E_RNA) where: Base-Base interactions energy: -518.969 where: short stacking energy: -239.866 Base-Backbone interact. energy: 0.857 local terms energy: -259.138539 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -55.402 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -78.984 Dist. restrs. and SS energy: 0.622 (S_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: 212 Temperature: 1.000000 Total energy: -770.481818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.481818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.641496 (E_RNA) where: Base-Base interactions energy: -524.301 where: short stacking energy: -229.698 Base-Backbone interact. energy: -0.356 local terms energy: -245.984472 where: bonds (distance) C4'-P energy: -43.610 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -70.575 Dist. restrs. and SS energy: 0.160 (S_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: 212 Temperature: 1.050000 Total energy: -721.213662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.213662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.302976 (E_RNA) where: Base-Base interactions energy: -503.338 where: short stacking energy: -197.321 Base-Backbone interact. energy: 0.166 local terms energy: -218.130809 where: bonds (distance) C4'-P energy: -35.844 bonds (distance) P-C4' energy: -39.358 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -38.801 tors. eta vs tors. theta energy: -61.218 Dist. restrs. and SS energy: 0.089 (S_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: 212 Temperature: 1.100000 Total energy: -733.393691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.393691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.700145 (E_RNA) where: Base-Base interactions energy: -493.661 where: short stacking energy: -208.235 Base-Backbone interact. energy: -0.167 local terms energy: -239.872593 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -66.251 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -680.763794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.763794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.989759 (E_RNA) where: Base-Base interactions energy: -453.418 where: short stacking energy: -189.954 Base-Backbone interact. energy: 0.174 local terms energy: -227.745637 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -44.951 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -62.127 Dist. restrs. and SS energy: 0.226 (S_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: 212 Temperature: 1.200000 Total energy: -645.891815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.891815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.928840 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -188.023 Base-Backbone interact. energy: -0.390 local terms energy: -203.009800 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -488.458679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.458679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.294546 (E_RNA) where: Base-Base interactions energy: -293.819 where: short stacking energy: -133.476 Base-Backbone interact. energy: -0.372 local terms energy: -195.103350 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -49.414 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 0.836 (S_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: 212 Temperature: 1.300000 Total energy: -527.896810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.896810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.067901 (E_RNA) where: Base-Base interactions energy: -344.308 where: short stacking energy: -136.850 Base-Backbone interact. energy: -1.319 local terms energy: -182.440688 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -36.495 flat angles C4'-P-C4' energy: -48.962 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -39.878 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -478.032723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.032723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.489964 (E_RNA) where: Base-Base interactions energy: -307.029 where: short stacking energy: -112.134 Base-Backbone interact. energy: -0.334 local terms energy: -171.127045 where: bonds (distance) C4'-P energy: -45.490 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -22.976 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -800.345076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.345076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.555701 (E_RNA) where: Base-Base interactions energy: -538.606 where: short stacking energy: -250.960 Base-Backbone interact. energy: -0.508 local terms energy: -261.441985 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -57.745 flat angles P-C4'-P energy: -36.264 tors. eta vs tors. theta energy: -79.989 Dist. restrs. and SS energy: 0.211 (S_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: 213 Temperature: 0.950000 Total energy: -772.300907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.300907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.572336 (E_RNA) where: Base-Base interactions energy: -511.207 where: short stacking energy: -217.146 Base-Backbone interact. energy: -0.235 local terms energy: -261.130569 where: bonds (distance) C4'-P energy: -54.156 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: 0.271 (S_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: -748.804326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.804326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.936814 (E_RNA) where: Base-Base interactions energy: -508.078 where: short stacking energy: -205.864 Base-Backbone interact. energy: 2.143 local terms energy: -243.001220 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -46.504 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -65.057 Dist. restrs. and SS energy: 0.132 (S_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: 213 Temperature: 1.050000 Total energy: -745.602063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.602063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.000435 (E_RNA) where: Base-Base interactions energy: -495.624 where: short stacking energy: -216.121 Base-Backbone interact. energy: -0.147 local terms energy: -250.229630 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -49.035 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -68.588 Dist. restrs. and SS energy: 0.398 (S_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: 213 Temperature: 1.100000 Total energy: -726.455802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.455802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.653587 (E_RNA) where: Base-Base interactions energy: -509.120 where: short stacking energy: -226.386 Base-Backbone interact. energy: -0.284 local terms energy: -217.249561 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: 0.198 (S_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: 213 Temperature: 1.150000 Total energy: -661.341590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.341590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.563192 (E_RNA) where: Base-Base interactions energy: -455.081 where: short stacking energy: -194.954 Base-Backbone interact. energy: 0.620 local terms energy: -207.101530 where: bonds (distance) C4'-P energy: -38.165 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -37.781 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -61.279 Dist. restrs. and SS energy: 0.222 (S_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: 213 Temperature: 1.200000 Total energy: -639.809498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.809498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.516077 (E_RNA) where: Base-Base interactions energy: -438.660 where: short stacking energy: -194.173 Base-Backbone interact. energy: -0.174 local terms energy: -201.682724 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -45.366 flat angles P-C4'-P energy: -31.027 tors. eta vs tors. theta energy: -57.562 Dist. restrs. and SS energy: 0.707 (S_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: 213 Temperature: 1.250000 Total energy: -497.676044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.676044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.565418 (E_RNA) where: Base-Base interactions energy: -339.814 where: short stacking energy: -149.553 Base-Backbone interact. energy: -1.781 local terms energy: -156.970283 where: bonds (distance) C4'-P energy: -33.850 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -31.128 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -472.041096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.041096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.514776 (E_RNA) where: Base-Base interactions energy: -297.660 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.453 local terms energy: -174.401902 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -455.062128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.062128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.307427 (E_RNA) where: Base-Base interactions energy: -289.244 where: short stacking energy: -128.447 Base-Backbone interact. energy: -0.614 local terms energy: -166.449001 where: bonds (distance) C4'-P energy: -37.515 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -794.293053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.293053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.498045 (E_RNA) where: Base-Base interactions energy: -533.516 where: short stacking energy: -250.529 Base-Backbone interact. energy: 0.399 local terms energy: -261.381498 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -54.351 flat angles P-C4'-P energy: -40.450 tors. eta vs tors. theta energy: -77.715 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -774.064533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.064533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.133786 (E_RNA) where: Base-Base interactions energy: -518.756 where: short stacking energy: -227.893 Base-Backbone interact. energy: -1.535 local terms energy: -253.842749 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -76.114 Dist. restrs. and SS energy: 0.069 (S_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: -742.981653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.981653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.010267 (E_RNA) where: Base-Base interactions energy: -480.866 where: short stacking energy: -213.457 Base-Backbone interact. energy: -0.288 local terms energy: -261.855947 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -48.226 flat angles C4'-P-C4' energy: -56.271 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -73.463 Dist. restrs. and SS energy: 0.029 (S_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: 214 Temperature: 1.050000 Total energy: -756.621122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.621122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.397068 (E_RNA) where: Base-Base interactions energy: -516.697 where: short stacking energy: -236.776 Base-Backbone interact. energy: -0.025 local terms energy: -240.675049 where: bonds (distance) C4'-P energy: -32.907 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -80.718 Dist. restrs. and SS energy: 0.776 (S_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: -669.632423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.632423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.359291 (E_RNA) where: Base-Base interactions energy: -459.126 where: short stacking energy: -185.842 Base-Backbone interact. energy: 0.081 local terms energy: -211.315035 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -52.291 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -721.219169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.219169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.627102 (E_RNA) where: Base-Base interactions energy: -480.486 where: short stacking energy: -206.904 Base-Backbone interact. energy: 0.634 local terms energy: -241.775364 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -69.434 Dist. restrs. and SS energy: 0.408 (S_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: 214 Temperature: 1.200000 Total energy: -629.673125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.673125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.869697 (E_RNA) where: Base-Base interactions energy: -445.812 where: short stacking energy: -171.661 Base-Backbone interact. energy: 2.594 local terms energy: -186.651834 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -45.208 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.197 (S_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: 214 Temperature: 1.250000 Total energy: -525.937468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.937468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.494224 (E_RNA) where: Base-Base interactions energy: -339.750 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.493 local terms energy: -186.251113 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -40.154 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -477.281595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.281595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.914531 (E_RNA) where: Base-Base interactions energy: -318.544 where: short stacking energy: -133.636 Base-Backbone interact. energy: -1.111 local terms energy: -161.259595 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -472.579477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.579477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.174027 (E_RNA) where: Base-Base interactions energy: -293.900 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.983 local terms energy: -178.291333 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -36.082 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -789.981854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.981854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.078612 (E_RNA) where: Base-Base interactions energy: -522.241 where: short stacking energy: -236.219 Base-Backbone interact. energy: -0.094 local terms energy: -267.743739 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -53.657 flat angles C4'-P-C4' energy: -54.403 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -76.417 Dist. restrs. and SS energy: 0.097 (S_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: -758.075881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.075881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.206710 (E_RNA) where: Base-Base interactions energy: -512.756 where: short stacking energy: -227.853 Base-Backbone interact. energy: -0.693 local terms energy: -244.757937 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -762.353470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.353470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.371583 (E_RNA) where: Base-Base interactions energy: -515.565 where: short stacking energy: -230.514 Base-Backbone interact. energy: -0.118 local terms energy: -246.688308 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -50.039 flat angles C4'-P-C4' energy: -47.194 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -75.594 Dist. restrs. and SS energy: 0.018 (S_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: 215 Temperature: 1.050000 Total energy: -752.822734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.822734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.005333 (E_RNA) where: Base-Base interactions energy: -500.852 where: short stacking energy: -226.076 Base-Backbone interact. energy: -0.949 local terms energy: -252.204517 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -49.510 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -74.990 Dist. restrs. and SS energy: 1.183 (S_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: -614.183691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.183691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.315814 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -181.979 Base-Backbone interact. energy: 1.238 local terms energy: -192.182913 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.132 (S_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: -683.298848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.298848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.552678 (E_RNA) where: Base-Base interactions energy: -458.714 where: short stacking energy: -194.175 Base-Backbone interact. energy: -0.264 local terms energy: -224.575002 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -64.463 Dist. restrs. and SS energy: 0.254 (S_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: 215 Temperature: 1.200000 Total energy: -652.308317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.308317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.884269 (E_RNA) where: Base-Base interactions energy: -433.859 where: short stacking energy: -183.606 Base-Backbone interact. energy: -0.147 local terms energy: -218.878545 where: bonds (distance) C4'-P energy: -40.757 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -55.017 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -478.606559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.606559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.374962 (E_RNA) where: Base-Base interactions energy: -316.541 where: short stacking energy: -133.997 Base-Backbone interact. energy: 0.161 local terms energy: -166.994600 where: bonds (distance) C4'-P energy: -41.906 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -23.894 Dist. restrs. and SS energy: 4.768 (S_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: 215 Temperature: 1.300000 Total energy: -501.112536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.112536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.710281 (E_RNA) where: Base-Base interactions energy: -328.537 where: short stacking energy: -125.127 Base-Backbone interact. energy: -0.607 local terms energy: -172.566716 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -37.332 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -30.680 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -448.589361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.589361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.832676 (E_RNA) where: Base-Base interactions energy: -294.287 where: short stacking energy: -131.401 Base-Backbone interact. energy: 0.288 local terms energy: -154.833413 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -785.929330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.929330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.226567 (E_RNA) where: Base-Base interactions energy: -531.139 where: short stacking energy: -238.210 Base-Backbone interact. energy: -0.175 local terms energy: -254.913018 where: bonds (distance) C4'-P energy: -47.807 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -36.792 tors. eta vs tors. theta energy: -66.427 Dist. restrs. and SS energy: 0.297 (S_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: -750.953238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.953238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.136895 (E_RNA) where: Base-Base interactions energy: -504.944 where: short stacking energy: -225.698 Base-Backbone interact. energy: -1.541 local terms energy: -244.651637 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -44.205 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -761.195439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.195439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.649996 (E_RNA) where: Base-Base interactions energy: -507.048 where: short stacking energy: -221.193 Base-Backbone interact. energy: -0.163 local terms energy: -254.439048 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -52.881 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -73.796 Dist. restrs. and SS energy: 0.455 (S_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: 216 Temperature: 1.050000 Total energy: -722.985868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.985868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.274251 (E_RNA) where: Base-Base interactions energy: -481.815 where: short stacking energy: -205.576 Base-Backbone interact. energy: 2.233 local terms energy: -243.692459 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -53.426 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -71.172 Dist. restrs. and SS energy: 0.288 (S_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: 216 Temperature: 1.100000 Total energy: -682.627229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.627229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.930078 (E_RNA) where: Base-Base interactions energy: -459.616 where: short stacking energy: -203.182 Base-Backbone interact. energy: 0.088 local terms energy: -223.402484 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -69.763 Dist. restrs. and SS energy: 0.303 (S_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: 216 Temperature: 1.150000 Total energy: -624.840120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.840120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.299658 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -164.725 Base-Backbone interact. energy: 1.455 local terms energy: -206.713081 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 1.460 (S_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: 216 Temperature: 1.200000 Total energy: -623.724421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.724421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.178630 (E_RNA) where: Base-Base interactions energy: -431.226 where: short stacking energy: -183.645 Base-Backbone interact. energy: -0.569 local terms energy: -192.383292 where: bonds (distance) C4'-P energy: -32.149 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -49.514 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -483.892794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.892794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437283 (E_RNA) where: Base-Base interactions energy: -305.486 where: short stacking energy: -144.736 Base-Backbone interact. energy: -0.875 local terms energy: -179.076247 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 1.544 (S_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: 216 Temperature: 1.300000 Total energy: -485.525346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.525346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.813788 (E_RNA) where: Base-Base interactions energy: -305.957 where: short stacking energy: -126.102 Base-Backbone interact. energy: -0.903 local terms energy: -178.953836 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -30.525 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -452.431596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.431596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.761588 (E_RNA) where: Base-Base interactions energy: -297.327 where: short stacking energy: -115.935 Base-Backbone interact. energy: 2.265 local terms energy: -157.699511 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -794.683187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.683187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.773250 (E_RNA) where: Base-Base interactions energy: -537.286 where: short stacking energy: -237.666 Base-Backbone interact. energy: -0.083 local terms energy: -257.404582 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -49.381 flat angles C4'-P-C4' energy: -51.676 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: 0.090 (S_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: -782.065778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.065778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.291623 (E_RNA) where: Base-Base interactions energy: -525.434 where: short stacking energy: -233.118 Base-Backbone interact. energy: -0.518 local terms energy: -256.339398 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -38.861 tors. eta vs tors. theta energy: -75.131 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -764.013035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.013035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.179760 (E_RNA) where: Base-Base interactions energy: -519.343 where: short stacking energy: -214.388 Base-Backbone interact. energy: -0.791 local terms energy: -244.046056 where: bonds (distance) C4'-P energy: -46.946 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -52.649 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -66.401 Dist. restrs. and SS energy: 0.167 (S_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: 217 Temperature: 1.050000 Total energy: -711.792598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.792598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.358101 (E_RNA) where: Base-Base interactions energy: -488.697 where: short stacking energy: -221.297 Base-Backbone interact. energy: -0.530 local terms energy: -223.131293 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -64.918 Dist. restrs. and SS energy: 0.566 (S_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: 217 Temperature: 1.100000 Total energy: -710.236215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.236215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.459490 (E_RNA) where: Base-Base interactions energy: -486.953 where: short stacking energy: -210.332 Base-Backbone interact. energy: 0.643 local terms energy: -224.150230 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -52.916 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -65.410 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -675.637456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.637456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.119410 (E_RNA) where: Base-Base interactions energy: -462.587 where: short stacking energy: -187.053 Base-Backbone interact. energy: -0.069 local terms energy: -213.463774 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -35.162 flat angles C4'-P-C4' energy: -45.724 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -59.500 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -601.240795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.240795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.503819 (E_RNA) where: Base-Base interactions energy: -407.805 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.163 local terms energy: -193.535872 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.263 (S_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: 217 Temperature: 1.250000 Total energy: -498.153338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.153338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.835334 (E_RNA) where: Base-Base interactions energy: -330.327 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.718 local terms energy: -171.790502 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -41.562 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -466.516607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.516607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.686810 (E_RNA) where: Base-Base interactions energy: -280.842 where: short stacking energy: -114.928 Base-Backbone interact. energy: -0.166 local terms energy: -186.678920 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -417.931571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.931571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.127624 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -95.300 Base-Backbone interact. energy: -1.481 local terms energy: -159.952219 where: bonds (distance) C4'-P energy: -39.098 bonds (distance) P-C4' energy: -39.810 flat angles C4'-P-C4' energy: -37.511 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -801.846577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.846577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.960681 (E_RNA) where: Base-Base interactions energy: -544.070 where: short stacking energy: -242.474 Base-Backbone interact. energy: -0.509 local terms energy: -257.381374 where: bonds (distance) C4'-P energy: -39.384 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -41.498 tors. eta vs tors. theta energy: -79.102 Dist. restrs. and SS energy: 0.114 (S_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: 218 Temperature: 0.950000 Total energy: -775.342355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.342355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.442364 (E_RNA) where: Base-Base interactions energy: -510.363 where: short stacking energy: -227.221 Base-Backbone interact. energy: -1.199 local terms energy: -263.880150 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -56.827 flat angles P-C4'-P energy: -42.609 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -737.762449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.762449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.848305 (E_RNA) where: Base-Base interactions energy: -488.192 where: short stacking energy: -223.127 Base-Backbone interact. energy: -1.035 local terms energy: -248.622106 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -71.795 Dist. restrs. and SS energy: 0.086 (S_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: 218 Temperature: 1.050000 Total energy: -736.641948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.641948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.038834 (E_RNA) where: Base-Base interactions energy: -486.202 where: short stacking energy: -212.230 Base-Backbone interact. energy: -0.184 local terms energy: -250.652889 where: bonds (distance) C4'-P energy: -48.789 bonds (distance) P-C4' energy: -50.888 flat angles C4'-P-C4' energy: -47.396 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -68.856 Dist. restrs. and SS energy: 0.397 (S_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: 218 Temperature: 1.100000 Total energy: -701.118597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.118597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.261904 (E_RNA) where: Base-Base interactions energy: -481.111 where: short stacking energy: -212.116 Base-Backbone interact. energy: 0.115 local terms energy: -220.265705 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -65.922 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -651.292530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.292530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.540876 (E_RNA) where: Base-Base interactions energy: -433.407 where: short stacking energy: -183.326 Base-Backbone interact. energy: -0.189 local terms energy: -217.944841 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -38.133 flat angles C4'-P-C4' energy: -49.275 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: 0.248 (S_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: 218 Temperature: 1.200000 Total energy: -525.094837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.094837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.497430 (E_RNA) where: Base-Base interactions energy: -326.990 where: short stacking energy: -143.729 Base-Backbone interact. energy: 0.829 local terms energy: -199.335891 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -572.423778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.423778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.526583 (E_RNA) where: Base-Base interactions energy: -382.211 where: short stacking energy: -157.350 Base-Backbone interact. energy: -1.129 local terms energy: -189.186599 where: bonds (distance) C4'-P energy: -42.775 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -475.683836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.683836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.880135 (E_RNA) where: Base-Base interactions energy: -317.922 where: short stacking energy: -134.983 Base-Backbone interact. energy: -0.789 local terms energy: -157.168999 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -38.513 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -397.780525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.780525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.297312 (E_RNA) where: Base-Base interactions energy: -255.443 where: short stacking energy: -109.869 Base-Backbone interact. energy: 1.777 local terms energy: -144.631642 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -39.712 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -793.536114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.536114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.897513 (E_RNA) where: Base-Base interactions energy: -535.631 where: short stacking energy: -244.817 Base-Backbone interact. energy: 0.272 local terms energy: -258.538957 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -80.038 Dist. restrs. and SS energy: 0.361 (S_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: 219 Temperature: 0.950000 Total energy: -777.879084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.879084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.016416 (E_RNA) where: Base-Base interactions energy: -517.265 where: short stacking energy: -233.590 Base-Backbone interact. energy: -0.044 local terms energy: -260.706497 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -50.304 flat angles C4'-P-C4' energy: -50.974 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -746.913770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.913770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.128472 (E_RNA) where: Base-Base interactions energy: -503.075 where: short stacking energy: -227.618 Base-Backbone interact. energy: 2.993 local terms energy: -247.046401 where: bonds (distance) C4'-P energy: -50.214 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -70.189 Dist. restrs. and SS energy: 0.215 (S_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: 219 Temperature: 1.050000 Total energy: -726.191759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.191759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.546570 (E_RNA) where: Base-Base interactions energy: -498.888 where: short stacking energy: -211.878 Base-Backbone interact. energy: -1.173 local terms energy: -226.486278 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -65.730 Dist. restrs. and SS energy: 0.355 (S_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: 219 Temperature: 1.100000 Total energy: -704.012929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.012929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.913464 (E_RNA) where: Base-Base interactions energy: -468.541 where: short stacking energy: -197.680 Base-Backbone interact. energy: 3.703 local terms energy: -240.076372 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -44.794 flat angles C4'-P-C4' energy: -48.707 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -70.800 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -637.658698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.658698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.329522 (E_RNA) where: Base-Base interactions energy: -415.837 where: short stacking energy: -173.557 Base-Backbone interact. energy: -0.887 local terms energy: -221.605700 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -28.548 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.671 (S_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: 219 Temperature: 1.200000 Total energy: -532.905721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.905721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.263766 (E_RNA) where: Base-Base interactions energy: -350.929 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.548 local terms energy: -181.786907 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -35.911 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -566.126299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.126299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.851761 (E_RNA) where: Base-Base interactions energy: -365.847 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.245 local terms energy: -200.759718 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -481.756820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.756820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.173303 (E_RNA) where: Base-Base interactions energy: -303.801 where: short stacking energy: -132.301 Base-Backbone interact. energy: -0.161 local terms energy: -178.211659 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -38.390 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -399.763899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.763899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.137226 (E_RNA) where: Base-Base interactions energy: -246.961 where: short stacking energy: -117.344 Base-Backbone interact. energy: -2.224 local terms energy: -153.952494 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -40.239 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -24.658 Dist. restrs. and SS energy: 3.373 (S_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: -772.153806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.153806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.594586 (E_RNA) where: Base-Base interactions energy: -532.547 where: short stacking energy: -243.088 Base-Backbone interact. energy: -0.199 local terms energy: -239.848370 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -72.465 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -770.404269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.404269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.614119 (E_RNA) where: Base-Base interactions energy: -513.032 where: short stacking energy: -224.641 Base-Backbone interact. energy: -1.676 local terms energy: -255.905651 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -56.296 flat angles P-C4'-P energy: -41.042 tors. eta vs tors. theta energy: -76.310 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -742.835244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.835244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.266013 (E_RNA) where: Base-Base interactions energy: -502.851 where: short stacking energy: -227.381 Base-Backbone interact. energy: -0.312 local terms energy: -240.103587 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: 0.431 (S_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: 220 Temperature: 1.050000 Total energy: -725.624782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.624782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.730594 (E_RNA) where: Base-Base interactions energy: -483.133 where: short stacking energy: -209.349 Base-Backbone interact. energy: -0.373 local terms energy: -242.225191 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -729.072680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.072680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.335846 (E_RNA) where: Base-Base interactions energy: -483.315 where: short stacking energy: -205.938 Base-Backbone interact. energy: -1.066 local terms energy: -244.955105 where: bonds (distance) C4'-P energy: -48.306 bonds (distance) P-C4' energy: -43.939 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -34.643 tors. eta vs tors. theta energy: -68.414 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -612.206875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.206875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.776474 (E_RNA) where: Base-Base interactions energy: -410.846 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.748 local terms energy: -201.182127 where: bonds (distance) C4'-P energy: -43.329 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.570 (S_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: 220 Temperature: 1.200000 Total energy: -578.220487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.220487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.990597 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.304 local terms energy: -188.633734 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -53.641 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -555.424010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.424010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.960703 (E_RNA) where: Base-Base interactions energy: -359.758 where: short stacking energy: -154.779 Base-Backbone interact. energy: -0.458 local terms energy: -195.744372 where: bonds (distance) C4'-P energy: -32.482 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -51.305 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -432.414118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.414118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.639516 (E_RNA) where: Base-Base interactions energy: -278.239 where: short stacking energy: -96.196 Base-Backbone interact. energy: 1.801 local terms energy: -157.201111 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -454.397379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.397379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.585078 (E_RNA) where: Base-Base interactions energy: -309.643 where: short stacking energy: -123.122 Base-Backbone interact. energy: -1.951 local terms energy: -143.990975 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -38.566 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 1.188 (S_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: -788.895039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.895039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.375568 (E_RNA) where: Base-Base interactions energy: -525.189 where: short stacking energy: -240.662 Base-Backbone interact. energy: -0.082 local terms energy: -264.104623 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -52.251 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -79.309 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -765.511740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.511740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.674013 (E_RNA) where: Base-Base interactions energy: -507.528 where: short stacking energy: -235.477 Base-Backbone interact. energy: -0.322 local terms energy: -257.824208 where: bonds (distance) C4'-P energy: -51.266 bonds (distance) P-C4' energy: -48.861 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -750.423523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.423523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.888940 (E_RNA) where: Base-Base interactions energy: -512.891 where: short stacking energy: -239.706 Base-Backbone interact. energy: -0.339 local terms energy: -237.658786 where: bonds (distance) C4'-P energy: -48.769 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -49.707 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -74.205 Dist. restrs. and SS energy: 0.465 (S_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: 221 Temperature: 1.050000 Total energy: -720.697020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.697020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.867813 (E_RNA) where: Base-Base interactions energy: -482.616 where: short stacking energy: -203.646 Base-Backbone interact. energy: -0.733 local terms energy: -237.518819 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -38.698 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -68.266 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -725.673935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.673935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.063272 (E_RNA) where: Base-Base interactions energy: -484.222 where: short stacking energy: -211.905 Base-Backbone interact. energy: -1.691 local terms energy: -240.150707 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -27.704 tors. eta vs tors. theta energy: -69.065 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -610.548996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.548996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.971888 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.295 local terms energy: -202.271223 where: bonds (distance) C4'-P energy: -38.933 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.423 (S_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: 221 Temperature: 1.200000 Total energy: -597.059553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.059553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.307064 (E_RNA) where: Base-Base interactions energy: -393.455 where: short stacking energy: -178.219 Base-Backbone interact. energy: -0.486 local terms energy: -203.366999 where: bonds (distance) C4'-P energy: -37.393 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -46.408 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -47.342 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -522.636529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.636529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.915223 (E_RNA) where: Base-Base interactions energy: -349.124 where: short stacking energy: -130.015 Base-Backbone interact. energy: 1.741 local terms energy: -175.532462 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -41.737 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -456.062445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.062445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.470389 (E_RNA) where: Base-Base interactions energy: -278.213 where: short stacking energy: -110.973 Base-Backbone interact. energy: -0.144 local terms energy: -178.113818 where: bonds (distance) C4'-P energy: -48.506 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -458.173103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.173103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.430042 (E_RNA) where: Base-Base interactions energy: -296.747 where: short stacking energy: -125.088 Base-Backbone interact. energy: 1.050 local terms energy: -164.732424 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -37.165 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -21.124 Dist. restrs. and SS energy: 2.257 (S_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: -794.384840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.384840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.900842 (E_RNA) where: Base-Base interactions energy: -531.282 where: short stacking energy: -235.397 Base-Backbone interact. energy: -0.050 local terms energy: -263.568973 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -81.439 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -780.185710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.185710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.597948 (E_RNA) where: Base-Base interactions energy: -522.120 where: short stacking energy: -233.278 Base-Backbone interact. energy: -0.058 local terms energy: -258.420291 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -75.778 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -777.836136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.836136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.245405 (E_RNA) where: Base-Base interactions energy: -524.937 where: short stacking energy: -242.228 Base-Backbone interact. energy: 0.290 local terms energy: -253.598614 where: bonds (distance) C4'-P energy: -49.315 bonds (distance) P-C4' energy: -51.913 flat angles C4'-P-C4' energy: -46.039 flat angles P-C4'-P energy: -28.873 tors. eta vs tors. theta energy: -77.459 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -760.698444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.698444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.877067 (E_RNA) where: Base-Base interactions energy: -517.029 where: short stacking energy: -230.478 Base-Backbone interact. energy: -0.083 local terms energy: -243.765019 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -44.405 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -71.081 Dist. restrs. and SS energy: 0.179 (S_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: 222 Temperature: 1.100000 Total energy: -729.332373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.332373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.288023 (E_RNA) where: Base-Base interactions energy: -502.211 where: short stacking energy: -221.536 Base-Backbone interact. energy: -0.073 local terms energy: -228.003777 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -73.360 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -633.132897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.132897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.628009 (E_RNA) where: Base-Base interactions energy: -418.239 where: short stacking energy: -186.516 Base-Backbone interact. energy: -1.114 local terms energy: -214.275021 where: bonds (distance) C4'-P energy: -40.930 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -26.952 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 0.495 (S_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: 222 Temperature: 1.200000 Total energy: -571.844813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.844813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.092785 (E_RNA) where: Base-Base interactions energy: -376.628 where: short stacking energy: -146.699 Base-Backbone interact. energy: 4.589 local terms energy: -201.053341 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -515.610699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.610699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.682501 (E_RNA) where: Base-Base interactions energy: -348.857 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.211 local terms energy: -166.614349 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -37.020 flat angles C4'-P-C4' energy: -38.811 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -470.621084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.621084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187097 (E_RNA) where: Base-Base interactions energy: -313.596 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.940 local terms energy: -156.651165 where: bonds (distance) C4'-P energy: -40.243 bonds (distance) P-C4' energy: -35.602 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -28.134 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -456.575099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.575099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.279782 (E_RNA) where: Base-Base interactions energy: -311.644 where: short stacking energy: -126.645 Base-Backbone interact. energy: -0.327 local terms energy: -145.308613 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -23.725 Dist. restrs. and SS energy: 0.705 (S_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: -795.028357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.028357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.426745 (E_RNA) where: Base-Base interactions energy: -538.162 where: short stacking energy: -244.114 Base-Backbone interact. energy: -0.099 local terms energy: -257.165570 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -39.056 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -756.204973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.204973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.359637 (E_RNA) where: Base-Base interactions energy: -513.121 where: short stacking energy: -233.365 Base-Backbone interact. energy: -0.175 local terms energy: -243.064220 where: bonds (distance) C4'-P energy: -34.856 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -53.583 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -79.384 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -742.550707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.550707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.629081 (E_RNA) where: Base-Base interactions energy: -497.150 where: short stacking energy: -208.388 Base-Backbone interact. energy: -0.308 local terms energy: -245.171139 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -51.343 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -72.758 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -709.922185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.922185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.277528 (E_RNA) where: Base-Base interactions energy: -476.938 where: short stacking energy: -202.570 Base-Backbone interact. energy: -0.147 local terms energy: -233.193508 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -48.448 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -67.486 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -711.245720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.245720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.497521 (E_RNA) where: Base-Base interactions energy: -473.800 where: short stacking energy: -207.355 Base-Backbone interact. energy: -0.034 local terms energy: -237.663567 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -50.104 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -65.488 Dist. restrs. and SS energy: 0.252 (S_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: 223 Temperature: 1.150000 Total energy: -592.656539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.656539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938456 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -150.990 Base-Backbone interact. energy: -1.278 local terms energy: -192.193658 where: bonds (distance) C4'-P energy: -38.555 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.282 (S_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: 223 Temperature: 1.200000 Total energy: -626.060870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.060870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.376499 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -176.586 Base-Backbone interact. energy: 3.083 local terms energy: -211.037669 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -28.172 tors. eta vs tors. theta energy: -59.557 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -506.752353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.752353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.129364 (E_RNA) where: Base-Base interactions energy: -325.065 where: short stacking energy: -133.247 Base-Backbone interact. energy: 0.328 local terms energy: -182.392783 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -474.656111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.656111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.874366 (E_RNA) where: Base-Base interactions energy: -322.124 where: short stacking energy: -135.593 Base-Backbone interact. energy: 0.472 local terms energy: -153.221908 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -452.718271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.718271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.156190 (E_RNA) where: Base-Base interactions energy: -280.690 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.378 local terms energy: -173.088465 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 1.438 (S_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: 224 Temperature: 0.900000 Total energy: -804.280645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.280645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.375459 (E_RNA) where: Base-Base interactions energy: -536.450 where: short stacking energy: -246.722 Base-Backbone interact. energy: -0.921 local terms energy: -267.004096 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -53.300 flat angles C4'-P-C4' energy: -55.688 flat angles P-C4'-P energy: -41.013 tors. eta vs tors. theta energy: -75.637 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -750.372012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.372012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.640045 (E_RNA) where: Base-Base interactions energy: -508.506 where: short stacking energy: -219.291 Base-Backbone interact. energy: -0.310 local terms energy: -241.824472 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -72.309 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -744.236190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.236190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.379445 (E_RNA) where: Base-Base interactions energy: -498.273 where: short stacking energy: -205.558 Base-Backbone interact. energy: -0.766 local terms energy: -245.340284 where: bonds (distance) C4'-P energy: -44.969 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -42.604 tors. eta vs tors. theta energy: -64.583 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -728.082959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.082959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.202391 (E_RNA) where: Base-Base interactions energy: -480.858 where: short stacking energy: -215.632 Base-Backbone interact. energy: 1.198 local terms energy: -248.542819 where: bonds (distance) C4'-P energy: -43.301 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -53.731 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -74.717 Dist. restrs. and SS energy: 0.119 (S_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: 224 Temperature: 1.100000 Total energy: -701.943185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.943185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.040332 (E_RNA) where: Base-Base interactions energy: -489.081 where: short stacking energy: -198.169 Base-Backbone interact. energy: 2.973 local terms energy: -215.931990 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -41.397 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: 0.097 (S_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: 224 Temperature: 1.150000 Total energy: -609.078389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.078389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.350109 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -175.315 Base-Backbone interact. energy: -0.507 local terms energy: -196.276386 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -45.549 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -516.749559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.749559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.083023 (E_RNA) where: Base-Base interactions energy: -310.652 where: short stacking energy: -119.761 Base-Backbone interact. energy: -1.097 local terms energy: -205.334248 where: bonds (distance) C4'-P energy: -53.268 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -40.212 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.333 (S_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: 224 Temperature: 1.250000 Total energy: -538.131914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.131914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.538298 (E_RNA) where: Base-Base interactions energy: -363.442 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.915 local terms energy: -174.181215 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -439.520069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.520069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.187311 (E_RNA) where: Base-Base interactions energy: -265.562 where: short stacking energy: -98.471 Base-Backbone interact. energy: -0.493 local terms energy: -174.132685 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -53.691 flat angles C4'-P-C4' energy: -42.970 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -461.207378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.207378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.622912 (E_RNA) where: Base-Base interactions energy: -297.601 where: short stacking energy: -141.120 Base-Backbone interact. energy: -0.270 local terms energy: -163.752326 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -40.153 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.416 (S_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: 225 Temperature: 0.900000 Total energy: -789.565152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.565152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.745912 (E_RNA) where: Base-Base interactions energy: -538.865 where: short stacking energy: -234.723 Base-Backbone interact. energy: -0.197 local terms energy: -250.684249 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -50.035 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -73.700 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -770.169288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.169288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.309451 (E_RNA) where: Base-Base interactions energy: -514.368 where: short stacking energy: -231.093 Base-Backbone interact. energy: -0.436 local terms energy: -255.505354 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -50.445 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -70.004 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -774.824409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.824409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.967447 (E_RNA) where: Base-Base interactions energy: -537.462 where: short stacking energy: -234.484 Base-Backbone interact. energy: -0.086 local terms energy: -242.420343 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -45.445 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -74.506 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -729.182150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.182150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.695906 (E_RNA) where: Base-Base interactions energy: -489.139 where: short stacking energy: -204.574 Base-Backbone interact. energy: 1.339 local terms energy: -241.895587 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -51.289 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -37.950 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 0.514 (S_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: 225 Temperature: 1.100000 Total energy: -716.788345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.788345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.254076 (E_RNA) where: Base-Base interactions energy: -483.588 where: short stacking energy: -214.654 Base-Backbone interact. energy: -0.488 local terms energy: -233.178000 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -30.013 tors. eta vs tors. theta energy: -74.837 Dist. restrs. and SS energy: 0.466 (S_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: 225 Temperature: 1.150000 Total energy: -595.053294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.053294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182126 (E_RNA) where: Base-Base interactions energy: -406.986 where: short stacking energy: -168.580 Base-Backbone interact. energy: -0.645 local terms energy: -187.551344 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -552.799978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.799978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.115430 (E_RNA) where: Base-Base interactions energy: -352.888 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.149 local terms energy: -200.077718 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -43.443 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.315 (S_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: 225 Temperature: 1.250000 Total energy: -527.142637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.142637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.575614 (E_RNA) where: Base-Base interactions energy: -347.560 where: short stacking energy: -145.367 Base-Backbone interact. energy: -0.583 local terms energy: -179.432834 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -40.327 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -449.675383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.675383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.786149 (E_RNA) where: Base-Base interactions energy: -291.081 where: short stacking energy: -128.717 Base-Backbone interact. energy: -1.254 local terms energy: -158.450484 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -459.769852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.769852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.715720 (E_RNA) where: Base-Base interactions energy: -295.953 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.699 local terms energy: -164.063408 where: bonds (distance) C4'-P energy: -38.445 bonds (distance) P-C4' energy: -38.391 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -37.201 Dist. restrs. and SS energy: 0.946 (S_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: 226 Temperature: 0.900000 Total energy: -798.696830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.696830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.738249 (E_RNA) where: Base-Base interactions energy: -539.131 where: short stacking energy: -231.840 Base-Backbone interact. energy: 0.077 local terms energy: -259.684490 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -49.378 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -763.718487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.718487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.128479 (E_RNA) where: Base-Base interactions energy: -500.596 where: short stacking energy: -210.530 Base-Backbone interact. energy: -0.025 local terms energy: -263.506927 where: bonds (distance) C4'-P energy: -51.597 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -38.892 tors. eta vs tors. theta energy: -74.880 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -763.856195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.856195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.929899 (E_RNA) where: Base-Base interactions energy: -513.372 where: short stacking energy: -229.161 Base-Backbone interact. energy: -1.024 local terms energy: -254.533662 where: bonds (distance) C4'-P energy: -44.944 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: 5.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -726.666953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.666953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.507989 (E_RNA) where: Base-Base interactions energy: -482.708 where: short stacking energy: -208.460 Base-Backbone interact. energy: -0.785 local terms energy: -244.014921 where: bonds (distance) C4'-P energy: -46.221 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -47.741 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -67.777 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -709.682338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.682338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.873607 (E_RNA) where: Base-Base interactions energy: -466.956 where: short stacking energy: -203.738 Base-Backbone interact. energy: -0.492 local terms energy: -242.424894 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -47.819 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -74.502 Dist. restrs. and SS energy: 0.191 (S_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: 226 Temperature: 1.150000 Total energy: -616.187988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.187988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.586456 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -184.560 Base-Backbone interact. energy: -0.497 local terms energy: -210.326588 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -35.598 flat angles C4'-P-C4' energy: -48.424 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -56.087 Dist. restrs. and SS energy: 0.398 (S_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: 226 Temperature: 1.200000 Total energy: -565.476941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603257 (E_RNA) where: Base-Base interactions energy: -381.372 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.483 local terms energy: -183.747410 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -40.051 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -469.746609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.746609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.964766 (E_RNA) where: Base-Base interactions energy: -316.201 where: short stacking energy: -135.666 Base-Backbone interact. energy: 0.253 local terms energy: -154.016561 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -418.000450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.000450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.494141 (E_RNA) where: Base-Base interactions energy: -266.565 where: short stacking energy: -113.889 Base-Backbone interact. energy: -0.202 local terms energy: -154.727106 where: bonds (distance) C4'-P energy: -41.087 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -451.771030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.771030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.012015 (E_RNA) where: Base-Base interactions energy: -287.473 where: short stacking energy: -131.984 Base-Backbone interact. energy: 1.084 local terms energy: -165.622914 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.241 (S_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: 227 Temperature: 0.900000 Total energy: -789.563126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.563126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.655577 (E_RNA) where: Base-Base interactions energy: -527.541 where: short stacking energy: -235.924 Base-Backbone interact. energy: -1.016 local terms energy: -261.098580 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -50.364 flat angles C4'-P-C4' energy: -54.531 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -76.124 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -782.430857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.430857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.202531 (E_RNA) where: Base-Base interactions energy: -528.969 where: short stacking energy: -229.124 Base-Backbone interact. energy: -0.016 local terms energy: -254.217825 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -53.402 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -76.202 Dist. restrs. and SS energy: 0.772 (S_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: 227 Temperature: 1.000000 Total energy: -742.889861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.889861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.253311 (E_RNA) where: Base-Base interactions energy: -500.668 where: short stacking energy: -223.504 Base-Backbone interact. energy: -0.160 local terms energy: -242.425634 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 0.363 (S_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: 227 Temperature: 1.050000 Total energy: -722.684457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.684457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.305285 (E_RNA) where: Base-Base interactions energy: -495.587 where: short stacking energy: -224.600 Base-Backbone interact. energy: 3.658 local terms energy: -231.376054 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -54.770 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -70.001 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -689.292149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.292149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.840423 (E_RNA) where: Base-Base interactions energy: -470.369 where: short stacking energy: -192.834 Base-Backbone interact. energy: -0.774 local terms energy: -218.698020 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -47.265 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -55.249 Dist. restrs. and SS energy: 0.548 (S_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: 227 Temperature: 1.150000 Total energy: -568.970073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.970073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.026249 (E_RNA) where: Base-Base interactions energy: -377.568 where: short stacking energy: -171.118 Base-Backbone interact. energy: -1.097 local terms energy: -190.361323 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -44.042 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.056 (S_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: 227 Temperature: 1.200000 Total energy: -565.400172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.400172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.601462 (E_RNA) where: Base-Base interactions energy: -377.074 where: short stacking energy: -161.704 Base-Backbone interact. energy: -0.246 local terms energy: -188.281564 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -35.898 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -519.078487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.078487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.454041 (E_RNA) where: Base-Base interactions energy: -322.763 where: short stacking energy: -146.029 Base-Backbone interact. energy: -0.264 local terms energy: -196.426831 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -38.767 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -431.253540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.253540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.594606 (E_RNA) where: Base-Base interactions energy: -271.963 where: short stacking energy: -110.926 Base-Backbone interact. energy: 1.941 local terms energy: -161.573539 where: bonds (distance) C4'-P energy: -39.132 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -469.175545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.175545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.979458 (E_RNA) where: Base-Base interactions energy: -301.736 where: short stacking energy: -127.551 Base-Backbone interact. energy: -1.086 local terms energy: -167.157237 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -39.621 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -26.017 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -787.050511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.050511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.086997 (E_RNA) where: Base-Base interactions energy: -531.023 where: short stacking energy: -229.051 Base-Backbone interact. energy: -0.213 local terms energy: -255.850168 where: bonds (distance) C4'-P energy: -50.468 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: 0.036 (S_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: 228 Temperature: 0.950000 Total energy: -765.756243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.756243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.139723 (E_RNA) where: Base-Base interactions energy: -516.100 where: short stacking energy: -227.283 Base-Backbone interact. energy: -0.466 local terms energy: -249.574083 where: bonds (distance) C4'-P energy: -41.864 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -71.438 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -765.535621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.535621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.128842 (E_RNA) where: Base-Base interactions energy: -506.677 where: short stacking energy: -219.070 Base-Backbone interact. energy: -0.452 local terms energy: -259.000120 where: bonds (distance) C4'-P energy: -51.267 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: 0.593 (S_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: 228 Temperature: 1.050000 Total energy: -729.896107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.896107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.051062 (E_RNA) where: Base-Base interactions energy: -487.164 where: short stacking energy: -216.033 Base-Backbone interact. energy: 1.398 local terms energy: -244.284848 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -36.865 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -70.451 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -695.613030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.613030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.783046 (E_RNA) where: Base-Base interactions energy: -469.798 where: short stacking energy: -197.532 Base-Backbone interact. energy: -0.779 local terms energy: -225.205921 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -38.431 flat angles C4'-P-C4' energy: -49.935 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -65.100 Dist. restrs. and SS energy: 0.170 (S_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: 228 Temperature: 1.150000 Total energy: -557.579457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.579457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.368959 (E_RNA) where: Base-Base interactions energy: -368.879 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.826 local terms energy: -188.664124 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -36.576 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -45.429 Dist. restrs. and SS energy: 0.790 (S_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: 228 Temperature: 1.200000 Total energy: -559.123663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.123663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.771842 (E_RNA) where: Base-Base interactions energy: -362.229 where: short stacking energy: -139.415 Base-Backbone interact. energy: -3.474 local terms energy: -194.068230 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -521.086108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.086108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.258116 (E_RNA) where: Base-Base interactions energy: -331.032 where: short stacking energy: -146.301 Base-Backbone interact. energy: -0.381 local terms energy: -189.845291 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -445.041874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.041874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.927629 (E_RNA) where: Base-Base interactions energy: -293.359 where: short stacking energy: -128.215 Base-Backbone interact. energy: 0.464 local terms energy: -153.032687 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -39.639 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -404.741496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.741496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.160027 (E_RNA) where: Base-Base interactions energy: -258.313 where: short stacking energy: -101.831 Base-Backbone interact. energy: -0.961 local terms energy: -145.886217 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -37.045 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -793.667022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.667022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.811878 (E_RNA) where: Base-Base interactions energy: -540.898 where: short stacking energy: -238.523 Base-Backbone interact. energy: 0.123 local terms energy: -253.037664 where: bonds (distance) C4'-P energy: -37.725 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -55.989 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -74.025 Dist. restrs. and SS energy: 0.145 (S_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: 229 Temperature: 0.950000 Total energy: -758.732075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.732075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.344927 (E_RNA) where: Base-Base interactions energy: -512.837 where: short stacking energy: -220.763 Base-Backbone interact. energy: -1.205 local terms energy: -245.303120 where: bonds (distance) C4'-P energy: -47.418 bonds (distance) P-C4' energy: -42.969 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -763.380535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.380535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.681283 (E_RNA) where: Base-Base interactions energy: -512.981 where: short stacking energy: -226.495 Base-Backbone interact. energy: -0.507 local terms energy: -250.193463 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -48.387 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 0.301 (S_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: 229 Temperature: 1.050000 Total energy: -722.080971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.080971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.243646 (E_RNA) where: Base-Base interactions energy: -485.166 where: short stacking energy: -210.475 Base-Backbone interact. energy: -1.320 local terms energy: -235.757601 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -46.170 flat angles C4'-P-C4' energy: -53.013 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -63.570 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -718.665865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.665865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.873409 (E_RNA) where: Base-Base interactions energy: -499.537 where: short stacking energy: -208.576 Base-Backbone interact. energy: 0.751 local terms energy: -220.087595 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -47.924 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -69.027 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -601.812560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.812560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.118126 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -180.164 Base-Backbone interact. energy: -0.114 local terms energy: -195.943523 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.306 (S_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: 229 Temperature: 1.200000 Total energy: -594.386281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.386281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.088482 (E_RNA) where: Base-Base interactions energy: -380.028 where: short stacking energy: -178.080 Base-Backbone interact. energy: 0.339 local terms energy: -215.399699 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -41.081 flat angles C4'-P-C4' energy: -46.214 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -479.118398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.118398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.561184 (E_RNA) where: Base-Base interactions energy: -322.176 where: short stacking energy: -120.971 Base-Backbone interact. energy: 0.821 local terms energy: -158.205755 where: bonds (distance) C4'-P energy: -49.922 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -537.938019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.938019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.329126 (E_RNA) where: Base-Base interactions energy: -343.511 where: short stacking energy: -143.241 Base-Backbone interact. energy: -2.197 local terms energy: -192.621210 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -423.067013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.067013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.591994 (E_RNA) where: Base-Base interactions energy: -277.854 where: short stacking energy: -116.009 Base-Backbone interact. energy: 0.699 local terms energy: -146.437394 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -34.741 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.525 (S_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: 230 Temperature: 0.900000 Total energy: -792.884407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.884407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.005476 (E_RNA) where: Base-Base interactions energy: -530.296 where: short stacking energy: -226.956 Base-Backbone interact. energy: 0.476 local terms energy: -263.185110 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -53.998 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -795.308837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.308837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.869482 (E_RNA) where: Base-Base interactions energy: -544.495 where: short stacking energy: -246.789 Base-Backbone interact. energy: -0.125 local terms energy: -251.249863 where: bonds (distance) C4'-P energy: -43.620 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -761.871247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.871247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.090656 (E_RNA) where: Base-Base interactions energy: -522.412 where: short stacking energy: -230.980 Base-Backbone interact. energy: -0.594 local terms energy: -239.085313 where: bonds (distance) C4'-P energy: -41.733 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -72.619 Dist. restrs. and SS energy: 0.219 (S_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: 230 Temperature: 1.050000 Total energy: -714.952808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.952808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.496537 (E_RNA) where: Base-Base interactions energy: -476.651 where: short stacking energy: -201.261 Base-Backbone interact. energy: -2.554 local terms energy: -236.291947 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -49.184 flat angles P-C4'-P energy: -38.958 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -737.979883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.979883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.122006 (E_RNA) where: Base-Base interactions energy: -496.122 where: short stacking energy: -219.147 Base-Backbone interact. energy: -0.223 local terms energy: -241.776540 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -64.923 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -598.566812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.566812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.795714 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -156.199 Base-Backbone interact. energy: 0.380 local terms energy: -204.108576 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.229 (S_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: 230 Temperature: 1.200000 Total energy: -599.676748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.880211 (E_RNA) where: Base-Base interactions energy: -395.021 where: short stacking energy: -173.875 Base-Backbone interact. energy: -0.171 local terms energy: -204.688143 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -39.281 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -53.347 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -495.924320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.924320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.668007 (E_RNA) where: Base-Base interactions energy: -316.824 where: short stacking energy: -131.730 Base-Backbone interact. energy: -0.126 local terms energy: -181.717992 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -42.405 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -488.789469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.789469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.046772 (E_RNA) where: Base-Base interactions energy: -307.592 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.207 local terms energy: -181.247301 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -455.264527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.264527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.904084 (E_RNA) where: Base-Base interactions energy: -286.822 where: short stacking energy: -107.937 Base-Backbone interact. energy: -0.854 local terms energy: -169.228576 where: bonds (distance) C4'-P energy: -40.608 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 1.640 (S_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: 231 Temperature: 0.900000 Total energy: -779.322994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.322994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.453052 (E_RNA) where: Base-Base interactions energy: -516.507 where: short stacking energy: -228.692 Base-Backbone interact. energy: -0.013 local terms energy: -262.932712 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -45.033 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -777.268694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.268694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.621361 (E_RNA) where: Base-Base interactions energy: -519.146 where: short stacking energy: -230.566 Base-Backbone interact. energy: -0.553 local terms energy: -259.922595 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -50.720 flat angles P-C4'-P energy: -35.302 tors. eta vs tors. theta energy: -73.363 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -731.059231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.059231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.204081 (E_RNA) where: Base-Base interactions energy: -491.972 where: short stacking energy: -201.584 Base-Backbone interact. energy: 0.563 local terms energy: -239.794374 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -45.560 flat angles C4'-P-C4' energy: -51.124 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -65.658 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -741.821636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.821636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.019142 (E_RNA) where: Base-Base interactions energy: -501.089 where: short stacking energy: -213.739 Base-Backbone interact. energy: -0.068 local terms energy: -240.861534 where: bonds (distance) C4'-P energy: -44.169 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -69.853 Dist. restrs. and SS energy: 0.198 (S_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: 231 Temperature: 1.100000 Total energy: -713.663957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.663957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.982653 (E_RNA) where: Base-Base interactions energy: -479.286 where: short stacking energy: -201.323 Base-Backbone interact. energy: -0.004 local terms energy: -234.692341 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -33.920 flat angles C4'-P-C4' energy: -50.213 flat angles P-C4'-P energy: -38.324 tors. eta vs tors. theta energy: -66.651 Dist. restrs. and SS energy: 0.319 (S_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: 231 Temperature: 1.150000 Total energy: -634.245100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.245100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.419128 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -185.172 Base-Backbone interact. energy: 3.115 local terms energy: -206.160554 where: bonds (distance) C4'-P energy: -35.557 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -52.709 Dist. restrs. and SS energy: 0.174 (S_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: 231 Temperature: 1.200000 Total energy: -603.626172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.626172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.376719 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -178.381 Base-Backbone interact. energy: 2.697 local terms energy: -216.465915 where: bonds (distance) C4'-P energy: -48.767 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -45.879 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -52.806 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -476.080248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.080248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.198337 (E_RNA) where: Base-Base interactions energy: -308.289 where: short stacking energy: -149.771 Base-Backbone interact. energy: 0.585 local terms energy: -169.495045 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -453.886255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.886255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.220545 (E_RNA) where: Base-Base interactions energy: -292.123 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.010 local terms energy: -162.088080 where: bonds (distance) C4'-P energy: -41.343 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -37.745 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -444.003062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.003062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.149252 (E_RNA) where: Base-Base interactions energy: -293.150 where: short stacking energy: -124.153 Base-Backbone interact. energy: 2.295 local terms energy: -153.294338 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -785.496861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.496861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.718355 (E_RNA) where: Base-Base interactions energy: -535.910 where: short stacking energy: -245.931 Base-Backbone interact. energy: -0.030 local terms energy: -249.778134 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -36.214 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -74.147 Dist. restrs. and SS energy: 0.221 (S_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: 232 Temperature: 0.950000 Total energy: -772.584975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.584975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.881316 (E_RNA) where: Base-Base interactions energy: -520.648 where: short stacking energy: -231.230 Base-Backbone interact. energy: -1.031 local terms energy: -251.202148 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -47.710 flat angles C4'-P-C4' energy: -49.839 flat angles P-C4'-P energy: -34.764 tors. eta vs tors. theta energy: -74.587 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -741.214475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.214475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.838335 (E_RNA) where: Base-Base interactions energy: -494.666 where: short stacking energy: -222.510 Base-Backbone interact. energy: -0.086 local terms energy: -247.086350 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -51.496 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -71.310 Dist. restrs. and SS energy: 0.624 (S_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: 232 Temperature: 1.050000 Total energy: -728.753322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.753322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.503172 (E_RNA) where: Base-Base interactions energy: -496.765 where: short stacking energy: -214.703 Base-Backbone interact. energy: 0.078 local terms energy: -232.816838 where: bonds (distance) C4'-P energy: -45.373 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -46.154 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -64.962 Dist. restrs. and SS energy: 0.750 (S_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: 232 Temperature: 1.100000 Total energy: -710.028687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.028687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.443566 (E_RNA) where: Base-Base interactions energy: -483.255 where: short stacking energy: -207.973 Base-Backbone interact. energy: 1.158 local terms energy: -228.345983 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -51.060 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -66.974 Dist. restrs. and SS energy: 0.415 (S_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: 232 Temperature: 1.150000 Total energy: -663.379372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.379372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.447264 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -204.453 Base-Backbone interact. energy: -0.545 local terms energy: -222.368607 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -48.476 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -58.749 Dist. restrs. and SS energy: 0.068 (S_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: 232 Temperature: 1.200000 Total energy: -609.278694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.278694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.420671 (E_RNA) where: Base-Base interactions energy: -395.103 where: short stacking energy: -188.107 Base-Backbone interact. energy: -0.300 local terms energy: -214.018065 where: bonds (distance) C4'-P energy: -39.999 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -58.093 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -497.673827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.673827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.900340 (E_RNA) where: Base-Base interactions energy: -349.347 where: short stacking energy: -148.748 Base-Backbone interact. energy: -1.480 local terms energy: -147.073336 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -456.189084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.189084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.606038 (E_RNA) where: Base-Base interactions energy: -299.750 where: short stacking energy: -133.691 Base-Backbone interact. energy: -0.420 local terms energy: -156.435559 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -37.502 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -462.933002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.933002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.599287 (E_RNA) where: Base-Base interactions energy: -292.127 where: short stacking energy: -119.536 Base-Backbone interact. energy: -1.366 local terms energy: -170.106371 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -798.332301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.332301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.510324 (E_RNA) where: Base-Base interactions energy: -538.085 where: short stacking energy: -243.899 Base-Backbone interact. energy: -1.253 local terms energy: -259.171901 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -78.219 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -751.520697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.520697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.770255 (E_RNA) where: Base-Base interactions energy: -513.863 where: short stacking energy: -229.859 Base-Backbone interact. energy: 0.771 local terms energy: -238.678650 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -53.053 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -67.579 Dist. restrs. and SS energy: 0.250 (S_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: 233 Temperature: 1.000000 Total energy: -747.674025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.674025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.897236 (E_RNA) where: Base-Base interactions energy: -504.029 where: short stacking energy: -224.394 Base-Backbone interact. energy: -1.300 local terms energy: -242.567867 where: bonds (distance) C4'-P energy: -48.678 bonds (distance) P-C4' energy: -42.151 flat angles C4'-P-C4' energy: -46.236 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -70.548 Dist. restrs. and SS energy: 0.223 (S_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: 233 Temperature: 1.050000 Total energy: -724.068680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.068680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.287481 (E_RNA) where: Base-Base interactions energy: -496.349 where: short stacking energy: -211.169 Base-Backbone interact. energy: -1.015 local terms energy: -226.923475 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -51.221 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -65.375 Dist. restrs. and SS energy: 0.219 (S_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: 233 Temperature: 1.100000 Total energy: -678.765692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.765692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.957897 (E_RNA) where: Base-Base interactions energy: -456.483 where: short stacking energy: -193.041 Base-Backbone interact. energy: -1.309 local terms energy: -221.165888 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -46.334 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.192 (S_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: 233 Temperature: 1.150000 Total energy: -643.360426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.360426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.691264 (E_RNA) where: Base-Base interactions energy: -430.153 where: short stacking energy: -168.239 Base-Backbone interact. energy: 0.160 local terms energy: -213.698670 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -35.625 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -28.442 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.331 (S_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: 233 Temperature: 1.200000 Total energy: -619.445512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.445512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.536383 (E_RNA) where: Base-Base interactions energy: -429.023 where: short stacking energy: -195.905 Base-Backbone interact. energy: -0.482 local terms energy: -190.031755 where: bonds (distance) C4'-P energy: -37.042 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -28.832 tors. eta vs tors. theta energy: -56.282 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -490.841459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.841459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.408253 (E_RNA) where: Base-Base interactions energy: -308.835 where: short stacking energy: -124.135 Base-Backbone interact. energy: -0.203 local terms energy: -182.370641 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -469.264042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.264042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.747189 (E_RNA) where: Base-Base interactions energy: -314.230 where: short stacking energy: -128.021 Base-Backbone interact. energy: 0.056 local terms energy: -155.573161 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -37.397 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -481.328027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.328027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.582306 (E_RNA) where: Base-Base interactions energy: -310.896 where: short stacking energy: -130.412 Base-Backbone interact. energy: 0.139 local terms energy: -170.824848 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -816.530361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.530361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.795714 (E_RNA) where: Base-Base interactions energy: -541.717 where: short stacking energy: -246.103 Base-Backbone interact. energy: -0.360 local terms energy: -274.719504 where: bonds (distance) C4'-P energy: -48.974 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -79.089 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -759.897660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.897660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.023363 (E_RNA) where: Base-Base interactions energy: -513.030 where: short stacking energy: -231.433 Base-Backbone interact. energy: -0.254 local terms energy: -246.739595 where: bonds (distance) C4'-P energy: -42.541 bonds (distance) P-C4' energy: -45.178 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -71.785 Dist. restrs. and SS energy: 0.126 (S_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: -744.344956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.344956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.474970 (E_RNA) where: Base-Base interactions energy: -507.958 where: short stacking energy: -208.518 Base-Backbone interact. energy: -0.254 local terms energy: -236.262880 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -53.568 flat angles P-C4'-P energy: -39.963 tors. eta vs tors. theta energy: -58.057 Dist. restrs. and SS energy: 0.130 (S_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: 234 Temperature: 1.050000 Total energy: -719.287824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.287824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.332677 (E_RNA) where: Base-Base interactions energy: -491.517 where: short stacking energy: -225.252 Base-Backbone interact. energy: -0.598 local terms energy: -227.218035 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -41.234 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -73.080 Dist. restrs. and SS energy: 0.045 (S_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: 234 Temperature: 1.100000 Total energy: -662.889050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.889050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.062820 (E_RNA) where: Base-Base interactions energy: -448.559 where: short stacking energy: -203.528 Base-Backbone interact. energy: -0.371 local terms energy: -214.132583 where: bonds (distance) C4'-P energy: -38.965 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -51.273 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -61.200 Dist. restrs. and SS energy: 0.174 (S_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: 234 Temperature: 1.150000 Total energy: -672.548020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.548020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.006822 (E_RNA) where: Base-Base interactions energy: -454.739 where: short stacking energy: -194.343 Base-Backbone interact. energy: -0.537 local terms energy: -217.730959 where: bonds (distance) C4'-P energy: -40.790 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 0.459 (S_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: 234 Temperature: 1.200000 Total energy: -591.927718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.927718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.129882 (E_RNA) where: Base-Base interactions energy: -394.688 where: short stacking energy: -171.489 Base-Backbone interact. energy: -0.646 local terms energy: -196.794972 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -484.876620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.876620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.686091 (E_RNA) where: Base-Base interactions energy: -316.448 where: short stacking energy: -133.215 Base-Backbone interact. energy: 0.767 local terms energy: -170.004357 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -39.823 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -455.221365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.221365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.529801 (E_RNA) where: Base-Base interactions energy: -285.744 where: short stacking energy: -124.216 Base-Backbone interact. energy: 0.229 local terms energy: -170.014833 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -454.352354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.352354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.520092 (E_RNA) where: Base-Base interactions energy: -278.709 where: short stacking energy: -112.040 Base-Backbone interact. energy: 0.185 local terms energy: -175.996611 where: bonds (distance) C4'-P energy: -38.857 bonds (distance) P-C4' energy: -41.660 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -814.972112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.972112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.424842 (E_RNA) where: Base-Base interactions energy: -550.965 where: short stacking energy: -240.223 Base-Backbone interact. energy: -2.148 local terms energy: -262.312260 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -48.628 flat angles C4'-P-C4' energy: -54.374 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -77.589 Dist. restrs. and SS energy: 0.453 (S_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: 235 Temperature: 0.950000 Total energy: -775.553158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.553158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.243657 (E_RNA) where: Base-Base interactions energy: -525.760 where: short stacking energy: -236.562 Base-Backbone interact. energy: -0.452 local terms energy: -250.031386 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -73.427 Dist. restrs. and SS energy: 0.690 (S_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: 235 Temperature: 1.000000 Total energy: -738.556400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.556400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.747377 (E_RNA) where: Base-Base interactions energy: -499.494 where: short stacking energy: -222.262 Base-Backbone interact. energy: 3.575 local terms energy: -242.827775 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 0.191 (S_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: 235 Temperature: 1.050000 Total energy: -725.906608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.906608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.481854 (E_RNA) where: Base-Base interactions energy: -488.841 where: short stacking energy: -210.722 Base-Backbone interact. energy: -0.158 local terms energy: -237.482910 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -42.463 flat angles C4'-P-C4' energy: -48.127 flat angles P-C4'-P energy: -40.260 tors. eta vs tors. theta energy: -61.214 Dist. restrs. and SS energy: 0.575 (S_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: -667.933614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.933614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.460323 (E_RNA) where: Base-Base interactions energy: -458.049 where: short stacking energy: -189.032 Base-Backbone interact. energy: -0.954 local terms energy: -209.456706 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -34.370 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: 0.527 (S_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: 235 Temperature: 1.150000 Total energy: -666.118948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.118948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.403001 (E_RNA) where: Base-Base interactions energy: -442.612 where: short stacking energy: -188.523 Base-Backbone interact. energy: -1.346 local terms energy: -222.444880 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -61.238 Dist. restrs. and SS energy: 0.284 (S_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: 235 Temperature: 1.200000 Total energy: -568.861133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.861133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.450575 (E_RNA) where: Base-Base interactions energy: -358.899 where: short stacking energy: -175.111 Base-Backbone interact. energy: -0.218 local terms energy: -210.333873 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -36.766 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -52.049 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -486.911306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.911306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.507411 (E_RNA) where: Base-Base interactions energy: -292.728 where: short stacking energy: -127.555 Base-Backbone interact. energy: -1.125 local terms energy: -193.653945 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -51.357 flat angles C4'-P-C4' energy: -48.609 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -465.181121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.181121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.279972 (E_RNA) where: Base-Base interactions energy: -301.538 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.795 local terms energy: -162.946585 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -454.148150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.148150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.430346 (E_RNA) where: Base-Base interactions energy: -277.376 where: short stacking energy: -119.092 Base-Backbone interact. energy: -1.073 local terms energy: -175.981245 where: bonds (distance) C4'-P energy: -41.098 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -806.416238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.416238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.183333 (E_RNA) where: Base-Base interactions energy: -536.927 where: short stacking energy: -237.802 Base-Backbone interact. energy: -0.410 local terms energy: -269.846968 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -41.922 tors. eta vs tors. theta energy: -80.986 Dist. restrs. and SS energy: 0.767 (S_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: 236 Temperature: 0.950000 Total energy: -770.900448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.900448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.008339 (E_RNA) where: Base-Base interactions energy: -525.258 where: short stacking energy: -226.352 Base-Backbone interact. energy: -0.533 local terms energy: -245.217130 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -66.132 Dist. restrs. and SS energy: 0.108 (S_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: 236 Temperature: 1.000000 Total energy: -738.992239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.992239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.170493 (E_RNA) where: Base-Base interactions energy: -501.603 where: short stacking energy: -209.401 Base-Backbone interact. energy: -0.340 local terms energy: -237.226959 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -65.960 Dist. restrs. and SS energy: 0.178 (S_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: 236 Temperature: 1.050000 Total energy: -705.580127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.580127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.761381 (E_RNA) where: Base-Base interactions energy: -472.614 where: short stacking energy: -208.954 Base-Backbone interact. energy: -0.822 local terms energy: -232.325103 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -43.776 flat angles C4'-P-C4' energy: -47.552 flat angles P-C4'-P energy: -36.493 tors. eta vs tors. theta energy: -69.177 Dist. restrs. and SS energy: 0.181 (S_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: -646.217236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.217236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.424242 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -181.941 Base-Backbone interact. energy: -1.349 local terms energy: -212.790183 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -50.630 flat angles C4'-P-C4' energy: -51.519 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.207 (S_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: 236 Temperature: 1.150000 Total energy: -682.199438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.199438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.600377 (E_RNA) where: Base-Base interactions energy: -460.419 where: short stacking energy: -191.039 Base-Backbone interact. energy: -0.159 local terms energy: -222.022263 where: bonds (distance) C4'-P energy: -47.867 bonds (distance) P-C4' energy: -42.092 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -55.618 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -488.324789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.324789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.056193 (E_RNA) where: Base-Base interactions energy: -311.185 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.371 local terms energy: -177.499440 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.731 (S_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: 236 Temperature: 1.250000 Total energy: -581.902064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.902064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.016648 (E_RNA) where: Base-Base interactions energy: -383.621 where: short stacking energy: -159.176 Base-Backbone interact. energy: -0.942 local terms energy: -197.453895 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -38.290 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -463.044606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.044606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.219311 (E_RNA) where: Base-Base interactions energy: -305.270 where: short stacking energy: -125.603 Base-Backbone interact. energy: -0.461 local terms energy: -157.487775 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -461.295122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.295122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.747135 (E_RNA) where: Base-Base interactions energy: -302.645 where: short stacking energy: -115.923 Base-Backbone interact. energy: 0.573 local terms energy: -159.675618 where: bonds (distance) C4'-P energy: -36.749 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -17.934 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -802.018308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.018308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.158942 (E_RNA) where: Base-Base interactions energy: -549.676 where: short stacking energy: -246.452 Base-Backbone interact. energy: -0.145 local terms energy: -252.338164 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: 0.141 (S_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: 237 Temperature: 0.950000 Total energy: -788.411661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.411661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.432679 (E_RNA) where: Base-Base interactions energy: -527.240 where: short stacking energy: -234.556 Base-Backbone interact. energy: -0.952 local terms energy: -260.240721 where: bonds (distance) C4'-P energy: -50.826 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -71.827 Dist. restrs. and SS energy: 0.021 (S_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: 237 Temperature: 1.000000 Total energy: -755.157217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.157217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.401386 (E_RNA) where: Base-Base interactions energy: -496.556 where: short stacking energy: -219.081 Base-Backbone interact. energy: -0.702 local terms energy: -258.143921 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -37.401 tors. eta vs tors. theta energy: -71.318 Dist. restrs. and SS energy: 0.244 (S_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: 237 Temperature: 1.050000 Total energy: -712.446269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.446269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.247641 (E_RNA) where: Base-Base interactions energy: -478.901 where: short stacking energy: -218.006 Base-Backbone interact. energy: -0.379 local terms energy: -233.967767 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -40.920 flat angles C4'-P-C4' energy: -52.149 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 0.801 (S_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: 237 Temperature: 1.100000 Total energy: -663.173581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.173581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.485859 (E_RNA) where: Base-Base interactions energy: -433.998 where: short stacking energy: -208.719 Base-Backbone interact. energy: -0.220 local terms energy: -229.267671 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -48.167 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -60.762 Dist. restrs. and SS energy: 0.312 (S_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: 237 Temperature: 1.150000 Total energy: -667.366770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.366770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.655728 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -183.387 Base-Backbone interact. energy: -1.304 local terms energy: -221.507163 where: bonds (distance) C4'-P energy: -44.877 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -58.447 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -523.830771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.830771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.046020 (E_RNA) where: Base-Base interactions energy: -347.103 where: short stacking energy: -143.377 Base-Backbone interact. energy: -0.566 local terms energy: -176.377532 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -37.356 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.215 (S_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: 237 Temperature: 1.250000 Total energy: -568.086740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.258860 (E_RNA) where: Base-Base interactions energy: -381.118 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.993 local terms energy: -186.147726 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -44.726 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -469.447836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.447836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.791485 (E_RNA) where: Base-Base interactions energy: -301.765 where: short stacking energy: -116.835 Base-Backbone interact. energy: -1.200 local terms energy: -166.826788 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -488.888770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.888770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.061453 (E_RNA) where: Base-Base interactions energy: -326.755 where: short stacking energy: -154.104 Base-Backbone interact. energy: -1.700 local terms energy: -160.605992 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -35.534 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -38.184 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -807.815410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.815410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.978220 (E_RNA) where: Base-Base interactions energy: -544.296 where: short stacking energy: -242.817 Base-Backbone interact. energy: -0.046 local terms energy: -263.636103 where: bonds (distance) C4'-P energy: -40.935 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -59.268 flat angles P-C4'-P energy: -38.636 tors. eta vs tors. theta energy: -79.909 Dist. restrs. and SS energy: 0.163 (S_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: 238 Temperature: 0.950000 Total energy: -769.297383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.297383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.697831 (E_RNA) where: Base-Base interactions energy: -507.242 where: short stacking energy: -225.015 Base-Backbone interact. energy: -0.085 local terms energy: -262.370340 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -53.534 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -75.229 Dist. restrs. and SS energy: 0.400 (S_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: 238 Temperature: 1.000000 Total energy: -739.343485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.343485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.498784 (E_RNA) where: Base-Base interactions energy: -497.675 where: short stacking energy: -201.230 Base-Backbone interact. energy: -0.197 local terms energy: -241.627380 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -52.074 flat angles P-C4'-P energy: -34.997 tors. eta vs tors. theta energy: -71.336 Dist. restrs. and SS energy: 0.155 (S_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: 238 Temperature: 1.050000 Total energy: -707.662110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.662110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.794379 (E_RNA) where: Base-Base interactions energy: -472.891 where: short stacking energy: -204.022 Base-Backbone interact. energy: -0.356 local terms energy: -234.547139 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -65.020 Dist. restrs. and SS energy: 0.132 (S_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: 238 Temperature: 1.100000 Total energy: -655.631625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.631625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.907245 (E_RNA) where: Base-Base interactions energy: -431.084 where: short stacking energy: -193.560 Base-Backbone interact. energy: -0.065 local terms energy: -224.758048 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -657.301450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.301450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.246776 (E_RNA) where: Base-Base interactions energy: -448.129 where: short stacking energy: -180.011 Base-Backbone interact. energy: -0.229 local terms energy: -209.888317 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -43.321 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -55.030 Dist. restrs. and SS energy: 0.945 (S_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: 238 Temperature: 1.200000 Total energy: -560.770711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.770711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293150 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.758 local terms energy: -191.113788 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -46.808 flat angles C4'-P-C4' energy: -35.793 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -504.303810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.303810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558408 (E_RNA) where: Base-Base interactions energy: -311.230 where: short stacking energy: -136.690 Base-Backbone interact. energy: 0.925 local terms energy: -194.253781 where: bonds (distance) C4'-P energy: -42.368 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -496.794150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.794150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.182476 (E_RNA) where: Base-Base interactions energy: -311.458 where: short stacking energy: -137.715 Base-Backbone interact. energy: -0.439 local terms energy: -185.285689 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -46.800 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -431.318490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.318490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.639193 (E_RNA) where: Base-Base interactions energy: -287.738 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.827 local terms energy: -143.074209 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -36.191 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -794.541289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.541289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.593716 (E_RNA) where: Base-Base interactions energy: -527.489 where: short stacking energy: -228.795 Base-Backbone interact. energy: -1.374 local terms energy: -265.730676 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -55.721 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -76.072 Dist. restrs. and SS energy: 0.052 (S_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: 239 Temperature: 0.950000 Total energy: -769.233469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.233469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.434998 (E_RNA) where: Base-Base interactions energy: -512.838 where: short stacking energy: -233.942 Base-Backbone interact. energy: -0.126 local terms energy: -256.471292 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -55.056 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -67.570 Dist. restrs. and SS energy: 0.202 (S_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: 239 Temperature: 1.000000 Total energy: -744.649957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.649957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.953220 (E_RNA) where: Base-Base interactions energy: -507.964 where: short stacking energy: -225.852 Base-Backbone interact. energy: 2.336 local terms energy: -239.324924 where: bonds (distance) C4'-P energy: -51.651 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: -66.211 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -687.110928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.110928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.422556 (E_RNA) where: Base-Base interactions energy: -467.467 where: short stacking energy: -201.546 Base-Backbone interact. energy: -0.236 local terms energy: -219.720045 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -34.341 tors. eta vs tors. theta energy: -57.560 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -714.645208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.645208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.821421 (E_RNA) where: Base-Base interactions energy: -484.771 where: short stacking energy: -219.946 Base-Backbone interact. energy: -0.724 local terms energy: -229.326389 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.176 (S_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: 239 Temperature: 1.150000 Total energy: -685.474264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.474264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.652150 (E_RNA) where: Base-Base interactions energy: -475.036 where: short stacking energy: -189.094 Base-Backbone interact. energy: -0.406 local terms energy: -210.209571 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -52.783 Dist. restrs. and SS energy: 0.178 (S_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: 239 Temperature: 1.200000 Total energy: -580.658090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.658090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.982691 (E_RNA) where: Base-Base interactions energy: -370.243 where: short stacking energy: -147.461 Base-Backbone interact. energy: -0.572 local terms energy: -210.167370 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -55.194 flat angles C4'-P-C4' energy: -48.454 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -512.667467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.667467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.327943 (E_RNA) where: Base-Base interactions energy: -337.502 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.260 local terms energy: -175.566115 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -33.358 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -450.605543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.605543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.013435 (E_RNA) where: Base-Base interactions energy: -297.086 where: short stacking energy: -124.784 Base-Backbone interact. energy: -0.046 local terms energy: -153.881969 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -36.379 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -444.877256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.877256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.287093 (E_RNA) where: Base-Base interactions energy: -279.423 where: short stacking energy: -130.000 Base-Backbone interact. energy: -0.407 local terms energy: -165.457105 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -798.744728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.744728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.968663 (E_RNA) where: Base-Base interactions energy: -530.171 where: short stacking energy: -230.537 Base-Backbone interact. energy: -0.865 local terms energy: -267.932494 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -50.762 flat angles P-C4'-P energy: -39.277 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: 0.224 (S_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: 240 Temperature: 0.950000 Total energy: -756.065582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.065582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.202237 (E_RNA) where: Base-Base interactions energy: -502.873 where: short stacking energy: -216.781 Base-Backbone interact. energy: -0.459 local terms energy: -252.869959 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -35.664 tors. eta vs tors. theta energy: -71.457 Dist. restrs. and SS energy: 0.137 (S_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: 240 Temperature: 1.000000 Total energy: -735.179403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.179403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.317723 (E_RNA) where: Base-Base interactions energy: -485.383 where: short stacking energy: -208.153 Base-Backbone interact. energy: -0.291 local terms energy: -249.643794 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -45.541 tors. eta vs tors. theta energy: -65.630 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. 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: -694.794843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.794843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.050194 (E_RNA) where: Base-Base interactions energy: -458.653 where: short stacking energy: -185.853 Base-Backbone interact. energy: -0.805 local terms energy: -235.592298 where: bonds (distance) C4'-P energy: -42.794 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -65.481 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -704.042670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.042670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.863841 (E_RNA) where: Base-Base interactions energy: -484.158 where: short stacking energy: -221.456 Base-Backbone interact. energy: -0.749 local terms energy: -219.956459 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -65.357 Dist. restrs. and SS energy: 0.821 (S_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: 240 Temperature: 1.150000 Total energy: -629.118766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.118766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.253563 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -167.547 Base-Backbone interact. energy: -0.129 local terms energy: -202.857139 where: bonds (distance) C4'-P energy: -41.940 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -530.036018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.036018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155125 (E_RNA) where: Base-Base interactions energy: -334.742 where: short stacking energy: -138.860 Base-Backbone interact. energy: -0.935 local terms energy: -194.477647 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -32.285 Dist. restrs. and SS energy: 0.119 (S_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: 240 Temperature: 1.250000 Total energy: -543.738954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.738954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.031072 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.172 local terms energy: -172.536772 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -499.459587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.459587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.853283 (E_RNA) where: Base-Base interactions energy: -310.738 where: short stacking energy: -130.940 Base-Backbone interact. energy: -1.127 local terms energy: -187.987860 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -46.937 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -30.625 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -470.368906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.368906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.170814 (E_RNA) where: Base-Base interactions energy: -302.993 where: short stacking energy: -115.342 Base-Backbone interact. energy: 0.625 local terms energy: -168.802652 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -42.571 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -805.168146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.168146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.901469 (E_RNA) where: Base-Base interactions energy: -540.370 where: short stacking energy: -230.355 Base-Backbone interact. energy: -0.081 local terms energy: -265.450637 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -77.800 Dist. restrs. and SS energy: 0.733 (S_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: 241 Temperature: 0.950000 Total energy: -767.664471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.664471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.760082 (E_RNA) where: Base-Base interactions energy: -512.731 where: short stacking energy: -237.849 Base-Backbone interact. energy: -0.057 local terms energy: -254.972275 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -68.795 Dist. restrs. and SS energy: 0.096 (S_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: 241 Temperature: 1.000000 Total energy: -745.776012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.776012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.979753 (E_RNA) where: Base-Base interactions energy: -504.777 where: short stacking energy: -230.881 Base-Backbone interact. energy: -0.092 local terms energy: -241.110655 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -53.145 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -72.428 Dist. restrs. and SS energy: 0.204 (S_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: 241 Temperature: 1.050000 Total energy: -723.846075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.846075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.357086 (E_RNA) where: Base-Base interactions energy: -484.338 where: short stacking energy: -211.259 Base-Backbone interact. energy: 1.248 local terms energy: -241.266562 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -55.376 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: 0.511 (S_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: 241 Temperature: 1.100000 Total energy: -691.261119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.261119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.569422 (E_RNA) where: Base-Base interactions energy: -452.393 where: short stacking energy: -197.341 Base-Backbone interact. energy: -0.584 local terms energy: -238.593273 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -52.315 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -66.536 Dist. restrs. and SS energy: 0.308 (S_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: 241 Temperature: 1.150000 Total energy: -677.549030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.549030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.843847 (E_RNA) where: Base-Base interactions energy: -459.154 where: short stacking energy: -189.630 Base-Backbone interact. energy: -0.462 local terms energy: -218.227718 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -36.829 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -552.758132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.758132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.055246 (E_RNA) where: Base-Base interactions energy: -376.572 where: short stacking energy: -170.249 Base-Backbone interact. energy: -0.736 local terms energy: -175.746575 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -34.347 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.297 (S_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: 241 Temperature: 1.250000 Total energy: -557.266299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.266299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.823865 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -162.732 Base-Backbone interact. energy: -0.339 local terms energy: -191.820139 where: bonds (distance) C4'-P energy: -31.872 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -489.822515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.822515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.352742 (E_RNA) where: Base-Base interactions energy: -306.525 where: short stacking energy: -135.375 Base-Backbone interact. energy: 2.193 local terms energy: -186.020319 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -451.268293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.268293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.907046 (E_RNA) where: Base-Base interactions energy: -289.314 where: short stacking energy: -109.299 Base-Backbone interact. energy: -1.076 local terms energy: -161.516632 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -796.867828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.867828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.914333 (E_RNA) where: Base-Base interactions energy: -532.625 where: short stacking energy: -237.530 Base-Backbone interact. energy: -0.244 local terms energy: -264.044758 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -44.790 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -75.948 Dist. restrs. and SS energy: 0.047 (S_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: 242 Temperature: 0.950000 Total energy: -765.676331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.676331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.806384 (E_RNA) where: Base-Base interactions energy: -515.417 where: short stacking energy: -226.697 Base-Backbone interact. energy: 0.680 local terms energy: -251.069081 where: bonds (distance) C4'-P energy: -38.343 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -39.727 tors. eta vs tors. theta energy: -73.077 Dist. restrs. and SS energy: 0.130 (S_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: 242 Temperature: 1.000000 Total energy: -760.970762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.970762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.370921 (E_RNA) where: Base-Base interactions energy: -507.428 where: short stacking energy: -213.030 Base-Backbone interact. energy: -0.386 local terms energy: -253.557639 where: bonds (distance) C4'-P energy: -45.465 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -72.224 Dist. restrs. and SS energy: 0.400 (S_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: 242 Temperature: 1.050000 Total energy: -719.063241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.063241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.249200 (E_RNA) where: Base-Base interactions energy: -471.892 where: short stacking energy: -205.200 Base-Backbone interact. energy: -0.149 local terms energy: -247.207493 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -45.824 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -64.987 Dist. restrs. and SS energy: 0.186 (S_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: 242 Temperature: 1.100000 Total energy: -629.863965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.863965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.040083 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -176.705 Base-Backbone interact. energy: -0.626 local terms energy: -212.276708 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -55.064 Dist. restrs. and SS energy: 0.176 (S_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: 242 Temperature: 1.150000 Total energy: -629.846962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.846962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.898445 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -170.529 Base-Backbone interact. energy: 1.079 local terms energy: -202.376832 where: bonds (distance) C4'-P energy: -46.612 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.051 (S_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: 242 Temperature: 1.200000 Total energy: -603.575611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.575611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.707076 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -171.280 Base-Backbone interact. energy: 1.641 local terms energy: -198.091582 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -543.137207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.137207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.614210 (E_RNA) where: Base-Base interactions energy: -361.552 where: short stacking energy: -139.188 Base-Backbone interact. energy: -0.150 local terms energy: -181.912065 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -36.008 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -476.795211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.795211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.955485 (E_RNA) where: Base-Base interactions energy: -298.608 where: short stacking energy: -125.679 Base-Backbone interact. energy: 1.623 local terms energy: -179.971083 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -46.995 flat angles C4'-P-C4' energy: -35.792 flat angles P-C4'-P energy: -29.672 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -464.975054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.975054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.254616 (E_RNA) where: Base-Base interactions energy: -292.536 where: short stacking energy: -132.752 Base-Backbone interact. energy: 0.125 local terms energy: -173.843481 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -793.099216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.099216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.388942 (E_RNA) where: Base-Base interactions energy: -526.791 where: short stacking energy: -245.493 Base-Backbone interact. energy: -0.251 local terms energy: -266.347372 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -48.784 flat angles C4'-P-C4' energy: -55.623 flat angles P-C4'-P energy: -37.551 tors. eta vs tors. theta energy: -77.956 Dist. restrs. and SS energy: 0.290 (S_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: -776.790421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.790421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.999545 (E_RNA) where: Base-Base interactions energy: -507.675 where: short stacking energy: -226.371 Base-Backbone interact. energy: -1.192 local terms energy: -268.132290 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -55.742 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -72.316 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -745.960334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.960334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.004853 (E_RNA) where: Base-Base interactions energy: -503.034 where: short stacking energy: -223.761 Base-Backbone interact. energy: -0.150 local terms energy: -242.820857 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: 0.045 (S_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: 243 Temperature: 1.050000 Total energy: -698.735021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.735021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.838040 (E_RNA) where: Base-Base interactions energy: -471.151 where: short stacking energy: -206.310 Base-Backbone interact. energy: -0.432 local terms energy: -227.254790 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -50.925 flat angles P-C4'-P energy: -37.028 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 0.103 (S_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: 243 Temperature: 1.100000 Total energy: -650.206243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.206243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.740336 (E_RNA) where: Base-Base interactions energy: -434.417 where: short stacking energy: -189.709 Base-Backbone interact. energy: -0.663 local terms energy: -215.660456 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -48.765 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -49.206 Dist. restrs. and SS energy: 0.534 (S_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: 243 Temperature: 1.150000 Total energy: -661.100190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.100190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.598903 (E_RNA) where: Base-Base interactions energy: -453.551 where: short stacking energy: -179.940 Base-Backbone interact. energy: -0.349 local terms energy: -207.699382 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.499 (S_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: 243 Temperature: 1.200000 Total energy: -591.231859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.231859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.124030 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -179.034 Base-Backbone interact. energy: 2.812 local terms energy: -192.818283 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -44.770 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -487.644268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.644268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.133404 (E_RNA) where: Base-Base interactions energy: -305.679 where: short stacking energy: -141.151 Base-Backbone interact. energy: -0.695 local terms energy: -181.758941 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -48.260 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -559.734724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.734724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.097902 (E_RNA) where: Base-Base interactions energy: -361.814 where: short stacking energy: -146.821 Base-Backbone interact. energy: -0.949 local terms energy: -197.335376 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -450.901733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.901733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.840777 (E_RNA) where: Base-Base interactions energy: -291.928 where: short stacking energy: -117.407 Base-Backbone interact. energy: 0.338 local terms energy: -161.250578 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 1.939 (S_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: 244 Temperature: 0.900000 Total energy: -773.670800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.670800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.879835 (E_RNA) where: Base-Base interactions energy: -520.461 where: short stacking energy: -209.422 Base-Backbone interact. energy: -1.194 local terms energy: -252.225686 where: bonds (distance) C4'-P energy: -47.932 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -60.410 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -781.200459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.200459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.293184 (E_RNA) where: Base-Base interactions energy: -530.338 where: short stacking energy: -228.358 Base-Backbone interact. energy: -0.555 local terms energy: -250.401082 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -46.281 flat angles C4'-P-C4' energy: -55.132 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -74.331 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -750.946910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.946910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.073349 (E_RNA) where: Base-Base interactions energy: -503.128 where: short stacking energy: -217.641 Base-Backbone interact. energy: 0.560 local terms energy: -248.504783 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -48.182 flat angles C4'-P-C4' energy: -50.534 flat angles P-C4'-P energy: -39.361 tors. eta vs tors. theta energy: -63.553 Dist. restrs. and SS energy: 0.126 (S_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: 244 Temperature: 1.050000 Total energy: -664.398237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.398237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.443609 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -181.229 Base-Backbone interact. energy: -0.649 local terms energy: -238.988010 where: bonds (distance) C4'-P energy: -39.414 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -43.981 tors. eta vs tors. theta energy: -54.905 Dist. restrs. and SS energy: 0.045 (S_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: 244 Temperature: 1.100000 Total energy: -671.260408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.260408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.556357 (E_RNA) where: Base-Base interactions energy: -454.745 where: short stacking energy: -198.831 Base-Backbone interact. energy: 0.230 local terms energy: -217.041190 where: bonds (distance) C4'-P energy: -36.275 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: 0.296 (S_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: 244 Temperature: 1.150000 Total energy: -671.185317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.185317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.483795 (E_RNA) where: Base-Base interactions energy: -453.881 where: short stacking energy: -193.067 Base-Backbone interact. energy: -0.946 local terms energy: -216.656369 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -62.978 Dist. restrs. and SS energy: 0.298 (S_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: 244 Temperature: 1.200000 Total energy: -601.273027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.273027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.662194 (E_RNA) where: Base-Base interactions energy: -409.853 where: short stacking energy: -178.396 Base-Backbone interact. energy: 0.005 local terms energy: -191.813638 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -52.487 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -514.180704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.180704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.404801 (E_RNA) where: Base-Base interactions energy: -349.977 where: short stacking energy: -148.330 Base-Backbone interact. energy: -0.362 local terms energy: -164.065941 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -40.069 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -537.817632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.817632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.095238 (E_RNA) where: Base-Base interactions energy: -366.470 where: short stacking energy: -152.655 Base-Backbone interact. energy: 3.017 local terms energy: -174.641930 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -439.669211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.669211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.831851 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -111.184 Base-Backbone interact. energy: -1.655 local terms energy: -172.394548 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -18.635 Dist. restrs. and SS energy: 0.163 (S_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: 245 Temperature: 0.900000 Total energy: -776.669063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.669063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.080415 (E_RNA) where: Base-Base interactions energy: -518.757 where: short stacking energy: -219.684 Base-Backbone interact. energy: -1.018 local terms energy: -257.305168 where: bonds (distance) C4'-P energy: -51.552 bonds (distance) P-C4' energy: -50.038 flat angles C4'-P-C4' energy: -57.174 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -65.566 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -774.949009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.949009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.085657 (E_RNA) where: Base-Base interactions energy: -522.371 where: short stacking energy: -228.235 Base-Backbone interact. energy: 1.515 local terms energy: -254.229292 where: bonds (distance) C4'-P energy: -46.783 bonds (distance) P-C4' energy: -50.318 flat angles C4'-P-C4' energy: -45.659 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -73.200 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -720.861304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.861304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.166578 (E_RNA) where: Base-Base interactions energy: -489.913 where: short stacking energy: -196.675 Base-Backbone interact. energy: 0.075 local terms energy: -231.328920 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -58.623 Dist. restrs. and SS energy: 0.305 (S_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: 245 Temperature: 1.050000 Total energy: -704.372521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.372521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.703285 (E_RNA) where: Base-Base interactions energy: -478.319 where: short stacking energy: -217.250 Base-Backbone interact. energy: -0.017 local terms energy: -226.366984 where: bonds (distance) C4'-P energy: -37.674 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -64.363 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -647.659447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.659447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.988513 (E_RNA) where: Base-Base interactions energy: -433.742 where: short stacking energy: -182.700 Base-Backbone interact. energy: 1.298 local terms energy: -215.544174 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.329 (S_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: 245 Temperature: 1.150000 Total energy: -688.503372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.503372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.836265 (E_RNA) where: Base-Base interactions energy: -473.066 where: short stacking energy: -215.280 Base-Backbone interact. energy: -0.180 local terms energy: -215.590134 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -67.804 Dist. restrs. and SS energy: 0.333 (S_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: 245 Temperature: 1.200000 Total energy: -596.863686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.863686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.553718 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -177.631 Base-Backbone interact. energy: -0.517 local terms energy: -188.028122 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -60.556 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -516.243831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.243831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.733107 (E_RNA) where: Base-Base interactions energy: -354.082 where: short stacking energy: -144.350 Base-Backbone interact. energy: -1.332 local terms energy: -161.319899 where: bonds (distance) C4'-P energy: -39.037 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -470.218447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.218447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.894100 (E_RNA) where: Base-Base interactions energy: -300.310 where: short stacking energy: -127.078 Base-Backbone interact. energy: -0.804 local terms energy: -170.780013 where: bonds (distance) C4'-P energy: -40.296 bonds (distance) P-C4' energy: -35.529 flat angles C4'-P-C4' energy: -41.454 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -465.892712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.892712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.593323 (E_RNA) where: Base-Base interactions energy: -273.828 where: short stacking energy: -117.663 Base-Backbone interact. energy: -1.937 local terms energy: -190.828403 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -40.032 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -783.211839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.211839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.313098 (E_RNA) where: Base-Base interactions energy: -526.671 where: short stacking energy: -239.052 Base-Backbone interact. energy: -0.160 local terms energy: -256.482193 where: bonds (distance) C4'-P energy: -40.034 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -53.440 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -77.615 Dist. restrs. and SS energy: 0.101 (S_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: -772.337071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.337071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.662619 (E_RNA) where: Base-Base interactions energy: -526.196 where: short stacking energy: -230.613 Base-Backbone interact. energy: -0.549 local terms energy: -245.917209 where: bonds (distance) C4'-P energy: -39.533 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -68.986 Dist. restrs. and SS energy: 0.326 (S_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: 246 Temperature: 1.000000 Total energy: -734.059646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.059646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.171296 (E_RNA) where: Base-Base interactions energy: -489.525 where: short stacking energy: -211.302 Base-Backbone interact. energy: -0.068 local terms energy: -244.577757 where: bonds (distance) C4'-P energy: -48.367 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -50.147 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -63.956 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -707.443805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.443805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.959286 (E_RNA) where: Base-Base interactions energy: -479.221 where: short stacking energy: -207.469 Base-Backbone interact. energy: -0.772 local terms energy: -227.966989 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -48.995 flat angles P-C4'-P energy: -36.499 tors. eta vs tors. theta energy: -57.275 Dist. restrs. and SS energy: 0.515 (S_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: 246 Temperature: 1.100000 Total energy: -712.884424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.884424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.982982 (E_RNA) where: Base-Base interactions energy: -469.036 where: short stacking energy: -219.531 Base-Backbone interact. energy: 0.397 local terms energy: -244.344295 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -50.019 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -639.800881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.800881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.248065 (E_RNA) where: Base-Base interactions energy: -437.252 where: short stacking energy: -195.209 Base-Backbone interact. energy: -0.446 local terms energy: -202.550144 where: bonds (distance) C4'-P energy: -36.783 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -45.544 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -53.627 Dist. restrs. and SS energy: 0.447 (S_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: 246 Temperature: 1.200000 Total energy: -583.193165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.193165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.501345 (E_RNA) where: Base-Base interactions energy: -386.047 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.612 local terms energy: -196.842905 where: bonds (distance) C4'-P energy: -38.942 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -43.380 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -499.147772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.147772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.268162 (E_RNA) where: Base-Base interactions energy: -334.772 where: short stacking energy: -139.978 Base-Backbone interact. energy: -1.895 local terms energy: -162.601077 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -479.967463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.967463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.328648 (E_RNA) where: Base-Base interactions energy: -314.166 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.914 local terms energy: -165.248952 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -420.448135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.448135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.238314 (E_RNA) where: Base-Base interactions energy: -262.039 where: short stacking energy: -99.882 Base-Backbone interact. energy: -0.292 local terms energy: -159.907399 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -790.853180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.853180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.149604 (E_RNA) where: Base-Base interactions energy: -532.776 where: short stacking energy: -233.932 Base-Backbone interact. energy: -0.022 local terms energy: -258.351048 where: bonds (distance) C4'-P energy: -50.228 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -75.287 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -751.591446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.591446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.033367 (E_RNA) where: Base-Base interactions energy: -508.833 where: short stacking energy: -234.784 Base-Backbone interact. energy: -0.231 local terms energy: -242.969126 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -51.332 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: 0.442 (S_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: 247 Temperature: 1.000000 Total energy: -739.935702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.935702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.066419 (E_RNA) where: Base-Base interactions energy: -505.177 where: short stacking energy: -219.011 Base-Backbone interact. energy: -0.944 local terms energy: -233.946214 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -34.577 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -72.517 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -729.775528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.775528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.927164 (E_RNA) where: Base-Base interactions energy: -487.388 where: short stacking energy: -219.471 Base-Backbone interact. energy: 0.756 local terms energy: -243.296075 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -69.083 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. 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: -685.541028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.541028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.910656 (E_RNA) where: Base-Base interactions energy: -464.657 where: short stacking energy: -191.637 Base-Backbone interact. energy: -1.183 local terms energy: -220.070115 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -47.695 flat angles C4'-P-C4' energy: -46.300 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -623.986539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.986539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.225704 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -176.031 Base-Backbone interact. energy: 4.713 local terms energy: -210.202673 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.239 (S_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: 247 Temperature: 1.200000 Total energy: -588.797451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.233091 (E_RNA) where: Base-Base interactions energy: -384.475 where: short stacking energy: -170.214 Base-Backbone interact. energy: 5.614 local terms energy: -210.372179 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -51.215 flat angles C4'-P-C4' energy: -38.180 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -54.037 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -470.237317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.237317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.196223 (E_RNA) where: Base-Base interactions energy: -274.686 where: short stacking energy: -134.772 Base-Backbone interact. energy: -1.468 local terms energy: -195.042884 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -48.520 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -473.245273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.245273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.342738 (E_RNA) where: Base-Base interactions energy: -334.710 where: short stacking energy: -141.245 Base-Backbone interact. energy: 9.532 local terms energy: -150.165084 where: bonds (distance) C4'-P energy: -37.282 bonds (distance) P-C4' energy: -36.963 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -433.283569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.283569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.523165 (E_RNA) where: Base-Base interactions energy: -267.683 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.665 local terms energy: -167.175404 where: bonds (distance) C4'-P energy: -34.243 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -772.930021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.930021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.099967 (E_RNA) where: Base-Base interactions energy: -528.611 where: short stacking energy: -234.466 Base-Backbone interact. energy: -0.112 local terms energy: -244.377549 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -37.423 tors. eta vs tors. theta energy: -74.799 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -757.597699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.597699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.823951 (E_RNA) where: Base-Base interactions energy: -515.231 where: short stacking energy: -230.480 Base-Backbone interact. energy: -0.851 local terms energy: -241.741345 where: bonds (distance) C4'-P energy: -41.067 bonds (distance) P-C4' energy: -44.534 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -76.026 Dist. restrs. and SS energy: 0.226 (S_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: 248 Temperature: 1.000000 Total energy: -752.494346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.494346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.582487 (E_RNA) where: Base-Base interactions energy: -515.735 where: short stacking energy: -226.443 Base-Backbone interact. energy: -0.410 local terms energy: -236.437802 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -39.653 flat angles C4'-P-C4' energy: -53.522 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -709.617623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.617623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.979952 (E_RNA) where: Base-Base interactions energy: -485.790 where: short stacking energy: -224.866 Base-Backbone interact. energy: -0.198 local terms energy: -223.992013 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -37.284 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -67.512 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -726.955206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.955206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.079261 (E_RNA) where: Base-Base interactions energy: -493.198 where: short stacking energy: -215.952 Base-Backbone interact. energy: -1.213 local terms energy: -232.668216 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -30.772 tors. eta vs tors. theta energy: -69.022 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -626.859563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.859563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.998259 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -184.426 Base-Backbone interact. energy: 0.758 local terms energy: -215.592045 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -47.605 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -34.236 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.139 (S_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: 248 Temperature: 1.200000 Total energy: -593.174750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.174750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.340121 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -174.163 Base-Backbone interact. energy: 0.720 local terms energy: -206.530510 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -37.623 flat angles C4'-P-C4' energy: -48.351 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -53.087 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -478.446861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.446861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.526817 (E_RNA) where: Base-Base interactions energy: -297.592 where: short stacking energy: -132.451 Base-Backbone interact. energy: -0.565 local terms energy: -181.370741 where: bonds (distance) C4'-P energy: -36.474 bonds (distance) P-C4' energy: -50.635 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -452.660678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.660678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.525776 (E_RNA) where: Base-Base interactions energy: -293.523 where: short stacking energy: -118.862 Base-Backbone interact. energy: -0.550 local terms energy: -159.452368 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -39.477 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -474.263472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.263472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.593611 (E_RNA) where: Base-Base interactions energy: -325.067 where: short stacking energy: -133.187 Base-Backbone interact. energy: -1.109 local terms energy: -149.418011 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -35.938 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -798.478353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.478353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.630022 (E_RNA) where: Base-Base interactions energy: -538.257 where: short stacking energy: -233.968 Base-Backbone interact. energy: -0.691 local terms energy: -259.681326 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -48.106 flat angles C4'-P-C4' energy: -51.186 flat angles P-C4'-P energy: -39.790 tors. eta vs tors. theta energy: -74.232 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -764.335798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.335798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.713602 (E_RNA) where: Base-Base interactions energy: -518.382 where: short stacking energy: -218.110 Base-Backbone interact. energy: -0.198 local terms energy: -246.133994 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: 0.378 (S_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: -733.334600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.334600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.712521 (E_RNA) where: Base-Base interactions energy: -490.168 where: short stacking energy: -212.707 Base-Backbone interact. energy: -0.332 local terms energy: -243.212076 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -46.076 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -71.256 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -714.560593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.560593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.690347 (E_RNA) where: Base-Base interactions energy: -478.099 where: short stacking energy: -209.939 Base-Backbone interact. energy: -0.381 local terms energy: -236.210524 where: bonds (distance) C4'-P energy: -46.475 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -66.295 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -706.198364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.198364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.605192 (E_RNA) where: Base-Base interactions energy: -489.175 where: short stacking energy: -214.470 Base-Backbone interact. energy: -0.666 local terms energy: -217.764329 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -43.868 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -608.555618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.555618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.615770 (E_RNA) where: Base-Base interactions energy: -408.688 where: short stacking energy: -165.082 Base-Backbone interact. energy: -1.213 local terms energy: -198.713960 where: bonds (distance) C4'-P energy: -34.433 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.060 (S_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: 249 Temperature: 1.200000 Total energy: -607.743515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.743515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.949935 (E_RNA) where: Base-Base interactions energy: -412.735 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.299 local terms energy: -194.916136 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -533.055606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.055606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.213567 (E_RNA) where: Base-Base interactions energy: -353.009 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.208 local terms energy: -179.996441 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -37.283 flat angles C4'-P-C4' energy: -42.659 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -448.993999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.993999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.731739 (E_RNA) where: Base-Base interactions energy: -264.478 where: short stacking energy: -118.777 Base-Backbone interact. energy: -1.710 local terms energy: -183.544034 where: bonds (distance) C4'-P energy: -50.489 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -31.056 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -481.098400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.098400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.470154 (E_RNA) where: Base-Base interactions energy: -314.486 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.910 local terms energy: -166.073968 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -45.680 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -787.321280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.321280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.660323 (E_RNA) where: Base-Base interactions energy: -531.321 where: short stacking energy: -238.835 Base-Backbone interact. energy: -0.328 local terms energy: -256.010984 where: bonds (distance) C4'-P energy: -41.971 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -54.029 flat angles P-C4'-P energy: -36.053 tors. eta vs tors. theta energy: -72.712 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -765.614150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.614150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.701704 (E_RNA) where: Base-Base interactions energy: -500.517 where: short stacking energy: -221.428 Base-Backbone interact. energy: -2.209 local terms energy: -262.975664 where: bonds (distance) C4'-P energy: -43.996 bonds (distance) P-C4' energy: -49.613 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -38.268 tors. eta vs tors. theta energy: -74.570 Dist. restrs. and SS energy: 0.088 (S_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: -745.582916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.582916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.764658 (E_RNA) where: Base-Base interactions energy: -501.968 where: short stacking energy: -213.324 Base-Backbone interact. energy: -0.426 local terms energy: -243.369957 where: bonds (distance) C4'-P energy: -38.463 bonds (distance) P-C4' energy: -44.474 flat angles C4'-P-C4' energy: -51.636 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -71.837 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -719.999363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.999363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.291177 (E_RNA) where: Base-Base interactions energy: -482.441 where: short stacking energy: -213.544 Base-Backbone interact. energy: 0.032 local terms energy: -237.881588 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -40.019 tors. eta vs tors. theta energy: -64.125 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -680.346651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.346651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.936967 (E_RNA) where: Base-Base interactions energy: -453.576 where: short stacking energy: -184.867 Base-Backbone interact. energy: 0.463 local terms energy: -227.823842 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -59.237 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -581.217575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.421323 (E_RNA) where: Base-Base interactions energy: -382.889 where: short stacking energy: -147.960 Base-Backbone interact. energy: -0.509 local terms energy: -198.023076 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -45.097 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.204 (S_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: 250 Temperature: 1.200000 Total energy: -591.520886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.520886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.860230 (E_RNA) where: Base-Base interactions energy: -393.007 where: short stacking energy: -174.609 Base-Backbone interact. energy: -0.138 local terms energy: -198.715679 where: bonds (distance) C4'-P energy: -32.892 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -29.823 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -509.249639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.249639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.817786 (E_RNA) where: Base-Base interactions energy: -325.785 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.879 local terms energy: -183.153434 where: bonds (distance) C4'-P energy: -49.836 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -447.878901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.878901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.449158 (E_RNA) where: Base-Base interactions energy: -286.326 where: short stacking energy: -121.780 Base-Backbone interact. energy: -0.767 local terms energy: -161.356092 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -473.045770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.045770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.252009 (E_RNA) where: Base-Base interactions energy: -302.181 where: short stacking energy: -126.034 Base-Backbone interact. energy: -0.554 local terms energy: -170.516934 where: bonds (distance) C4'-P energy: -43.780 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -43.939 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -801.050399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.050399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.099953 (E_RNA) where: Base-Base interactions energy: -545.006 where: short stacking energy: -246.589 Base-Backbone interact. energy: -0.124 local terms energy: -255.969926 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -76.345 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -768.928926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.928926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.103010 (E_RNA) where: Base-Base interactions energy: -504.915 where: short stacking energy: -226.981 Base-Backbone interact. energy: -0.017 local terms energy: -264.171360 where: bonds (distance) C4'-P energy: -50.697 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -54.046 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -70.799 Dist. restrs. and SS energy: 0.174 (S_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: -757.354801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.354801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.929614 (E_RNA) where: Base-Base interactions energy: -505.757 where: short stacking energy: -220.187 Base-Backbone interact. energy: -1.470 local terms energy: -250.702983 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -47.437 flat angles P-C4'-P energy: -40.007 tors. eta vs tors. theta energy: -74.548 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -724.848755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.848755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.719778 (E_RNA) where: Base-Base interactions energy: -484.648 where: short stacking energy: -228.260 Base-Backbone interact. energy: -0.093 local terms energy: -243.978382 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -49.288 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -71.896 Dist. restrs. and SS energy: 3.871 (S_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: 251 Temperature: 1.100000 Total energy: -665.685157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.685157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.848991 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -192.838 Base-Backbone interact. energy: -2.469 local terms energy: -226.134517 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -44.684 flat angles C4'-P-C4' energy: -53.627 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -63.220 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -601.627407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.127773 (E_RNA) where: Base-Base interactions energy: -385.042 where: short stacking energy: -163.671 Base-Backbone interact. energy: -1.507 local terms energy: -215.579343 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -55.579 Dist. restrs. and SS energy: 0.500 (S_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: 251 Temperature: 1.200000 Total energy: -591.335477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.335477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380603 (E_RNA) where: Base-Base interactions energy: -388.795 where: short stacking energy: -174.281 Base-Backbone interact. energy: -0.927 local terms energy: -202.659084 where: bonds (distance) C4'-P energy: -38.915 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -511.327574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.327574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.457728 (E_RNA) where: Base-Base interactions energy: -312.096 where: short stacking energy: -136.625 Base-Backbone interact. energy: -0.955 local terms energy: -198.405942 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -38.494 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -467.180696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.180696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.509098 (E_RNA) where: Base-Base interactions energy: -295.231 where: short stacking energy: -127.410 Base-Backbone interact. energy: -0.421 local terms energy: -171.857051 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -446.764649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.764649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.032497 (E_RNA) where: Base-Base interactions energy: -284.865 where: short stacking energy: -128.785 Base-Backbone interact. energy: -0.812 local terms energy: -161.355257 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -786.787555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.787555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.123659 (E_RNA) where: Base-Base interactions energy: -531.490 where: short stacking energy: -227.166 Base-Backbone interact. energy: -0.371 local terms energy: -255.262688 where: bonds (distance) C4'-P energy: -49.097 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -68.751 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -767.967701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.967701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.055496 (E_RNA) where: Base-Base interactions energy: -521.665 where: short stacking energy: -229.355 Base-Backbone interact. energy: -0.178 local terms energy: -246.212408 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -46.313 flat angles C4'-P-C4' energy: -56.619 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -68.455 Dist. restrs. and SS energy: 0.088 (S_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: -753.567711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.567711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.876706 (E_RNA) where: Base-Base interactions energy: -495.024 where: short stacking energy: -219.218 Base-Backbone interact. energy: -0.830 local terms energy: -258.022474 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -69.694 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -725.542170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.542170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.359444 (E_RNA) where: Base-Base interactions energy: -504.544 where: short stacking energy: -229.828 Base-Backbone interact. energy: 5.868 local terms energy: -231.683680 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -45.522 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -70.380 Dist. restrs. and SS energy: 4.817 (S_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: 252 Temperature: 1.100000 Total energy: -651.210722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.210722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.194098 (E_RNA) where: Base-Base interactions energy: -437.675 where: short stacking energy: -181.547 Base-Backbone interact. energy: 2.410 local terms energy: -216.929162 where: bonds (distance) C4'-P energy: -39.412 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -616.859985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.859985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.064598 (E_RNA) where: Base-Base interactions energy: -415.935 where: short stacking energy: -157.723 Base-Backbone interact. energy: 0.742 local terms energy: -201.870878 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -41.568 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.205 (S_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: 252 Temperature: 1.200000 Total energy: -590.348596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.348596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.000340 (E_RNA) where: Base-Base interactions energy: -391.699 where: short stacking energy: -179.073 Base-Backbone interact. energy: -0.200 local terms energy: -199.100799 where: bonds (distance) C4'-P energy: -36.910 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -498.029278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.029278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.308579 (E_RNA) where: Base-Base interactions energy: -320.549 where: short stacking energy: -144.393 Base-Backbone interact. energy: 0.238 local terms energy: -177.997311 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -480.677560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.677560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.965925 (E_RNA) where: Base-Base interactions energy: -308.636 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.018 local terms energy: -172.311666 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -41.194 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -470.996004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.996004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.198780 (E_RNA) where: Base-Base interactions energy: -316.824 where: short stacking energy: -137.798 Base-Backbone interact. energy: -0.063 local terms energy: -154.311608 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -38.244 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -24.704 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -780.790584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.790584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.935042 (E_RNA) where: Base-Base interactions energy: -509.551 where: short stacking energy: -237.177 Base-Backbone interact. energy: -0.114 local terms energy: -271.269918 where: bonds (distance) C4'-P energy: -48.684 bonds (distance) P-C4' energy: -51.043 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -759.475259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.475259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.613659 (E_RNA) where: Base-Base interactions energy: -520.810 where: short stacking energy: -233.131 Base-Backbone interact. energy: -0.165 local terms energy: -238.638000 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -67.136 Dist. restrs. and SS energy: 0.138 (S_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: 253 Temperature: 1.000000 Total energy: -745.756870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.756870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.959664 (E_RNA) where: Base-Base interactions energy: -484.489 where: short stacking energy: -211.623 Base-Backbone interact. energy: -0.989 local terms energy: -260.481848 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -50.872 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -77.494 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -707.440067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.440067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.492802 (E_RNA) where: Base-Base interactions energy: -473.772 where: short stacking energy: -216.151 Base-Backbone interact. energy: -0.891 local terms energy: -233.829750 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -67.772 Dist. restrs. and SS energy: 1.053 (S_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: 253 Temperature: 1.100000 Total energy: -698.951681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.951681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.156074 (E_RNA) where: Base-Base interactions energy: -471.485 where: short stacking energy: -209.452 Base-Backbone interact. energy: -0.862 local terms energy: -226.808599 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -39.218 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -61.530 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -612.153441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.153441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.938221 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -164.981 Base-Backbone interact. energy: 5.782 local terms energy: -192.008326 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -51.407 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -42.843 Dist. restrs. and SS energy: 0.785 (S_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: 253 Temperature: 1.200000 Total energy: -596.781773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.331826 (E_RNA) where: Base-Base interactions energy: -388.511 where: short stacking energy: -164.732 Base-Backbone interact. energy: 3.733 local terms energy: -212.554081 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -49.961 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -507.197140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.197140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.528748 (E_RNA) where: Base-Base interactions energy: -327.204 where: short stacking energy: -134.896 Base-Backbone interact. energy: -1.306 local terms energy: -179.018749 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -40.947 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -461.268646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.268646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.427993 (E_RNA) where: Base-Base interactions energy: -273.425 where: short stacking energy: -135.323 Base-Backbone interact. energy: 2.417 local terms energy: -192.420191 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -46.416 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -430.317858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.317858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.680085 (E_RNA) where: Base-Base interactions energy: -265.674 where: short stacking energy: -109.479 Base-Backbone interact. energy: -0.657 local terms energy: -164.349485 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -768.494946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.494946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.670149 (E_RNA) where: Base-Base interactions energy: -505.002 where: short stacking energy: -225.770 Base-Backbone interact. energy: -1.052 local terms energy: -262.616301 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -73.828 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -756.102455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.102455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.345895 (E_RNA) where: Base-Base interactions energy: -500.288 where: short stacking energy: -214.591 Base-Backbone interact. energy: -0.240 local terms energy: -255.817452 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -43.560 tors. eta vs tors. theta energy: -72.147 Dist. restrs. and SS energy: 0.243 (S_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: 254 Temperature: 1.000000 Total energy: -734.042629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.042629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.172529 (E_RNA) where: Base-Base interactions energy: -491.707 where: short stacking energy: -207.171 Base-Backbone interact. energy: -0.207 local terms energy: -244.258470 where: bonds (distance) C4'-P energy: -48.783 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -64.366 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -729.506104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.506104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.199853 (E_RNA) where: Base-Base interactions energy: -506.910 where: short stacking energy: -215.872 Base-Backbone interact. energy: -1.788 local terms energy: -222.502033 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -28.036 tors. eta vs tors. theta energy: -71.289 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -654.384303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.384303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.626155 (E_RNA) where: Base-Base interactions energy: -443.508 where: short stacking energy: -190.265 Base-Backbone interact. energy: 0.641 local terms energy: -211.758591 where: bonds (distance) C4'-P energy: -38.570 bonds (distance) P-C4' energy: -47.205 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -52.508 Dist. restrs. and SS energy: 0.242 (S_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: 254 Temperature: 1.150000 Total energy: -683.769726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.769726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.065348 (E_RNA) where: Base-Base interactions energy: -446.623 where: short stacking energy: -192.205 Base-Backbone interact. energy: 1.984 local terms energy: -239.425724 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -38.146 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -42.595 tors. eta vs tors. theta energy: -62.278 Dist. restrs. and SS energy: 0.296 (S_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: 254 Temperature: 1.200000 Total energy: -602.233720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.233720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.521938 (E_RNA) where: Base-Base interactions energy: -400.578 where: short stacking energy: -174.639 Base-Backbone interact. energy: -1.567 local terms energy: -200.376826 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -495.393060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.393060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.729108 (E_RNA) where: Base-Base interactions energy: -305.988 where: short stacking energy: -141.373 Base-Backbone interact. energy: -1.176 local terms energy: -188.565344 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -38.788 flat angles P-C4'-P energy: -27.763 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -486.319315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.319315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.558607 (E_RNA) where: Base-Base interactions energy: -303.311 where: short stacking energy: -141.460 Base-Backbone interact. energy: 0.268 local terms energy: -186.515814 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -435.595153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.595153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.876891 (E_RNA) where: Base-Base interactions energy: -273.268 where: short stacking energy: -100.494 Base-Backbone interact. energy: 0.335 local terms energy: -162.943333 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -43.612 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -19.551 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -761.640335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.640335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.714075 (E_RNA) where: Base-Base interactions energy: -498.990 where: short stacking energy: -230.466 Base-Backbone interact. energy: -0.175 local terms energy: -262.549061 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -74.812 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -758.320798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.320798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.468140 (E_RNA) where: Base-Base interactions energy: -514.139 where: short stacking energy: -219.844 Base-Backbone interact. energy: -0.063 local terms energy: -244.265999 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -56.221 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -66.465 Dist. restrs. and SS energy: 0.147 (S_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: 255 Temperature: 1.000000 Total energy: -745.513788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.513788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.944082 (E_RNA) where: Base-Base interactions energy: -501.233 where: short stacking energy: -216.774 Base-Backbone interact. energy: -0.041 local terms energy: -244.669807 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -45.224 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -69.187 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -712.578775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.578775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.298405 (E_RNA) where: Base-Base interactions energy: -492.052 where: short stacking energy: -200.720 Base-Backbone interact. energy: -0.195 local terms energy: -221.051412 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -60.989 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -625.701756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.701756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.125686 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -169.962 Base-Backbone interact. energy: -1.028 local terms energy: -216.825594 where: bonds (distance) C4'-P energy: -40.522 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.424 (S_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: 255 Temperature: 1.150000 Total energy: -681.087333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.087333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.479215 (E_RNA) where: Base-Base interactions energy: -462.770 where: short stacking energy: -219.030 Base-Backbone interact. energy: -0.982 local terms energy: -217.727653 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -26.615 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: 0.392 (S_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: 255 Temperature: 1.200000 Total energy: -603.125166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.125166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.229780 (E_RNA) where: Base-Base interactions energy: -402.447 where: short stacking energy: -173.281 Base-Backbone interact. energy: 0.700 local terms energy: -201.482130 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -495.532829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.532829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.430971 (E_RNA) where: Base-Base interactions energy: -312.334 where: short stacking energy: -142.022 Base-Backbone interact. energy: -0.255 local terms energy: -183.841664 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -472.834479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.834479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.497050 (E_RNA) where: Base-Base interactions energy: -305.632 where: short stacking energy: -125.859 Base-Backbone interact. energy: 5.446 local terms energy: -173.311230 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -22.013 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -435.175928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.175928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.609350 (E_RNA) where: Base-Base interactions energy: -290.819 where: short stacking energy: -107.363 Base-Backbone interact. energy: -0.469 local terms energy: -144.321115 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -786.656079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.656079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.885813 (E_RNA) where: Base-Base interactions energy: -532.405 where: short stacking energy: -227.712 Base-Backbone interact. energy: -1.087 local terms energy: -253.394310 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -55.222 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -768.181890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.181890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.276273 (E_RNA) where: Base-Base interactions energy: -527.421 where: short stacking energy: -239.520 Base-Backbone interact. energy: -0.549 local terms energy: -240.306993 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -51.712 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -73.746 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -734.834689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.834689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.506541 (E_RNA) where: Base-Base interactions energy: -489.488 where: short stacking energy: -231.650 Base-Backbone interact. energy: -1.330 local terms energy: -245.689008 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -71.152 Dist. restrs. and SS energy: 1.672 (S_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: 256 Temperature: 1.050000 Total energy: -738.222879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.222879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.393112 (E_RNA) where: Base-Base interactions energy: -482.039 where: short stacking energy: -219.189 Base-Backbone interact. energy: -0.592 local terms energy: -255.762252 where: bonds (distance) C4'-P energy: -47.340 bonds (distance) P-C4' energy: -49.453 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -78.487 Dist. restrs. and SS energy: 0.170 (S_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: 256 Temperature: 1.100000 Total energy: -693.350386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.350386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.403605 (E_RNA) where: Base-Base interactions energy: -481.346 where: short stacking energy: -200.570 Base-Backbone interact. energy: 1.558 local terms energy: -213.614687 where: bonds (distance) C4'-P energy: -38.734 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -62.635 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -624.113241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.113241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.667548 (E_RNA) where: Base-Base interactions energy: -424.133 where: short stacking energy: -166.632 Base-Backbone interact. energy: -1.571 local terms energy: -198.964059 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -515.935653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.935653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.444412 (E_RNA) where: Base-Base interactions energy: -331.307 where: short stacking energy: -150.123 Base-Backbone interact. energy: -1.249 local terms energy: -183.889249 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -555.104668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.104668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.798577 (E_RNA) where: Base-Base interactions energy: -365.229 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.195 local terms energy: -190.374766 where: bonds (distance) C4'-P energy: -37.069 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -464.170089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.170089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.689445 (E_RNA) where: Base-Base interactions energy: -295.996 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.363 local terms energy: -168.329916 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -39.402 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -419.353715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.353715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.890436 (E_RNA) where: Base-Base interactions energy: -264.052 where: short stacking energy: -113.164 Base-Backbone interact. energy: -0.651 local terms energy: -156.187701 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -39.733 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -792.201383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.201383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.215642 (E_RNA) where: Base-Base interactions energy: -529.592 where: short stacking energy: -240.243 Base-Backbone interact. energy: 0.093 local terms energy: -262.715907 where: bonds (distance) C4'-P energy: -48.327 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -75.499 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -750.272472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.272472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.381745 (E_RNA) where: Base-Base interactions energy: -518.023 where: short stacking energy: -220.110 Base-Backbone interact. energy: -0.766 local terms energy: -231.592623 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -55.981 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -65.567 Dist. restrs. and SS energy: 0.109 (S_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: 257 Temperature: 1.000000 Total energy: -712.754937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.754937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.042842 (E_RNA) where: Base-Base interactions energy: -482.195 where: short stacking energy: -204.390 Base-Backbone interact. energy: -0.330 local terms energy: -230.518279 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -59.750 Dist. restrs. and SS energy: 0.288 (S_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: 257 Temperature: 1.050000 Total energy: -707.198747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.198747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.883676 (E_RNA) where: Base-Base interactions energy: -476.215 where: short stacking energy: -214.776 Base-Backbone interact. energy: -1.361 local terms energy: -235.307473 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -69.999 Dist. restrs. and SS energy: 5.685 (S_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: 257 Temperature: 1.100000 Total energy: -718.872016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.872016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.296390 (E_RNA) where: Base-Base interactions energy: -493.305 where: short stacking energy: -220.471 Base-Backbone interact. energy: -0.054 local terms energy: -225.937715 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -70.026 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -586.438471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.438471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.912879 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.409 local terms energy: -188.111761 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -520.064830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.207888 (E_RNA) where: Base-Base interactions energy: -325.347 where: short stacking energy: -143.690 Base-Backbone interact. energy: -0.405 local terms energy: -194.455052 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -40.790 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -525.799464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.799464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.498536 (E_RNA) where: Base-Base interactions energy: -361.468 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.408 local terms energy: -164.622773 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -469.794847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.794847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.484953 (E_RNA) where: Base-Base interactions energy: -317.041 where: short stacking energy: -129.179 Base-Backbone interact. energy: -0.599 local terms energy: -152.844158 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -38.047 flat angles C4'-P-C4' energy: -39.344 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -430.089169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.089169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.896939 (E_RNA) where: Base-Base interactions energy: -275.224 where: short stacking energy: -119.692 Base-Backbone interact. energy: -0.668 local terms energy: -155.004355 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -784.652268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.652268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.721653 (E_RNA) where: Base-Base interactions energy: -522.078 where: short stacking energy: -229.308 Base-Backbone interact. energy: -0.078 local terms energy: -262.566396 where: bonds (distance) C4'-P energy: -51.074 bonds (distance) P-C4' energy: -48.602 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -76.801 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -758.422426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.422426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.605547 (E_RNA) where: Base-Base interactions energy: -507.651 where: short stacking energy: -216.621 Base-Backbone interact. energy: -0.484 local terms energy: -250.471017 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -43.420 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -72.590 Dist. restrs. and SS energy: 0.183 (S_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: 258 Temperature: 1.000000 Total energy: -735.822649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.822649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.926114 (E_RNA) where: Base-Base interactions energy: -503.356 where: short stacking energy: -218.620 Base-Backbone interact. energy: -0.620 local terms energy: -231.950067 where: bonds (distance) C4'-P energy: -34.169 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -53.945 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -72.026 Dist. restrs. and SS energy: 0.103 (S_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: 258 Temperature: 1.050000 Total energy: -696.101375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.101375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.250191 (E_RNA) where: Base-Base interactions energy: -479.211 where: short stacking energy: -190.875 Base-Backbone interact. energy: -0.722 local terms energy: -216.316573 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -51.019 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -58.915 Dist. restrs. and SS energy: 0.149 (S_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: 258 Temperature: 1.100000 Total energy: -693.676485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.676485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.517720 (E_RNA) where: Base-Base interactions energy: -464.624 where: short stacking energy: -204.482 Base-Backbone interact. energy: 0.576 local terms energy: -230.469575 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -48.138 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -609.960823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.960823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739550 (E_RNA) where: Base-Base interactions energy: -406.431 where: short stacking energy: -173.544 Base-Backbone interact. energy: -0.566 local terms energy: -203.742786 where: bonds (distance) C4'-P energy: -38.195 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -52.375 Dist. restrs. and SS energy: 0.779 (S_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: 258 Temperature: 1.200000 Total energy: -599.869700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.869700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947093 (E_RNA) where: Base-Base interactions energy: -403.470 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.333 local terms energy: -196.143529 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -471.275927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.275927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.337360 (E_RNA) where: Base-Base interactions energy: -301.956 where: short stacking energy: -132.260 Base-Backbone interact. energy: 1.827 local terms energy: -171.208166 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -43.016 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -467.458903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.458903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.089029 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -138.881 Base-Backbone interact. energy: 4.158 local terms energy: -166.659496 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -15.702 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -397.375475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.375475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.149397 (E_RNA) where: Base-Base interactions energy: -251.631 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.569 local terms energy: -145.948575 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -793.613393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.613393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.708655 (E_RNA) where: Base-Base interactions energy: -534.842 where: short stacking energy: -239.457 Base-Backbone interact. energy: -0.026 local terms energy: -258.840807 where: bonds (distance) C4'-P energy: -43.479 bonds (distance) P-C4' energy: -55.753 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -37.647 tors. eta vs tors. theta energy: -70.997 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -771.632391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.632391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.689579 (E_RNA) where: Base-Base interactions energy: -504.277 where: short stacking energy: -223.379 Base-Backbone interact. energy: -0.856 local terms energy: -266.556210 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -52.175 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -78.204 Dist. restrs. and SS energy: 0.057 (S_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: -757.783065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.783065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.115760 (E_RNA) where: Base-Base interactions energy: -500.211 where: short stacking energy: -225.846 Base-Backbone interact. energy: -0.441 local terms energy: -257.463647 where: bonds (distance) C4'-P energy: -53.132 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -47.475 flat angles P-C4'-P energy: -41.085 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -715.726021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.726021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.770836 (E_RNA) where: Base-Base interactions energy: -489.669 where: short stacking energy: -226.631 Base-Backbone interact. energy: -0.102 local terms energy: -227.000369 where: bonds (distance) C4'-P energy: -37.007 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -74.969 Dist. restrs. and SS energy: 1.045 (S_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: 259 Temperature: 1.100000 Total energy: -689.534469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.534469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.662886 (E_RNA) where: Base-Base interactions energy: -466.833 where: short stacking energy: -194.116 Base-Backbone interact. energy: 0.065 local terms energy: -222.894133 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -630.268850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.268850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.565449 (E_RNA) where: Base-Base interactions energy: -417.640 where: short stacking energy: -176.178 Base-Backbone interact. energy: -0.449 local terms energy: -212.475965 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -40.295 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -58.181 Dist. restrs. and SS energy: 0.297 (S_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: 259 Temperature: 1.200000 Total energy: -573.641007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.773611 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -151.644 Base-Backbone interact. energy: -1.768 local terms energy: -195.498138 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -43.578 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -484.985343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.985343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.263501 (E_RNA) where: Base-Base interactions energy: -301.162 where: short stacking energy: -132.611 Base-Backbone interact. energy: -0.216 local terms energy: -183.885885 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -481.297230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.297230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.007030 (E_RNA) where: Base-Base interactions energy: -301.254 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.806 local terms energy: -179.947169 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -424.366209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.366209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.967335 (E_RNA) where: Base-Base interactions energy: -271.913 where: short stacking energy: -113.422 Base-Backbone interact. energy: -0.642 local terms energy: -152.412412 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -35.075 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -799.075927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.075927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.261113 (E_RNA) where: Base-Base interactions energy: -534.616 where: short stacking energy: -246.108 Base-Backbone interact. energy: -0.480 local terms energy: -264.165339 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -40.903 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -765.839527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.839527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.948952 (E_RNA) where: Base-Base interactions energy: -518.102 where: short stacking energy: -228.515 Base-Backbone interact. energy: -1.231 local terms energy: -246.615454 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -48.313 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 0.109 (S_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: 260 Temperature: 1.000000 Total energy: -747.585175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.585175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.669519 (E_RNA) where: Base-Base interactions energy: -491.443 where: short stacking energy: -219.485 Base-Backbone interact. energy: -0.267 local terms energy: -255.959791 where: bonds (distance) C4'-P energy: -48.157 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -40.644 tors. eta vs tors. theta energy: -72.306 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -700.632538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.632538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.026312 (E_RNA) where: Base-Base interactions energy: -462.791 where: short stacking energy: -210.441 Base-Backbone interact. energy: 0.605 local terms energy: -238.839663 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -49.959 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: 0.394 (S_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: 260 Temperature: 1.100000 Total energy: -700.619132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.619132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.690972 (E_RNA) where: Base-Base interactions energy: -471.638 where: short stacking energy: -209.385 Base-Backbone interact. energy: -0.882 local terms energy: -228.171487 where: bonds (distance) C4'-P energy: -38.210 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -64.908 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -618.557109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.557109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.950198 (E_RNA) where: Base-Base interactions energy: -419.374 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.312 local terms energy: -199.264349 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -43.799 Dist. restrs. and SS energy: 0.393 (S_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: 260 Temperature: 1.200000 Total energy: -586.865617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.865617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334956 (E_RNA) where: Base-Base interactions energy: -391.514 where: short stacking energy: -154.270 Base-Backbone interact. energy: 1.209 local terms energy: -197.029436 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -477.799091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.799091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.777473 (E_RNA) where: Base-Base interactions energy: -304.688 where: short stacking energy: -131.437 Base-Backbone interact. energy: -0.533 local terms energy: -173.556605 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -475.703943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.703943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.961501 (E_RNA) where: Base-Base interactions energy: -304.461 where: short stacking energy: -133.024 Base-Backbone interact. energy: -0.517 local terms energy: -170.982905 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -39.812 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -437.936190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.936190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.314826 (E_RNA) where: Base-Base interactions energy: -280.413 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.589 local terms energy: -160.312579 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -782.096357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.096357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.317985 (E_RNA) where: Base-Base interactions energy: -523.588 where: short stacking energy: -243.693 Base-Backbone interact. energy: 0.224 local terms energy: -258.953693 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -77.384 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -782.862692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.862692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.049904 (E_RNA) where: Base-Base interactions energy: -516.716 where: short stacking energy: -225.332 Base-Backbone interact. energy: 0.379 local terms energy: -266.712331 where: bonds (distance) C4'-P energy: -52.307 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -43.935 flat angles P-C4'-P energy: -41.360 tors. eta vs tors. theta energy: -77.167 Dist. restrs. and SS energy: 0.187 (S_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: 261 Temperature: 1.000000 Total energy: -766.700790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.700790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.087672 (E_RNA) where: Base-Base interactions energy: -518.041 where: short stacking energy: -237.833 Base-Backbone interact. energy: -0.055 local terms energy: -248.991255 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -77.805 Dist. restrs. and SS energy: 0.387 (S_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: 261 Temperature: 1.050000 Total energy: -726.497319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.497319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.729964 (E_RNA) where: Base-Base interactions energy: -490.871 where: short stacking energy: -212.292 Base-Backbone interact. energy: -0.987 local terms energy: -234.871568 where: bonds (distance) C4'-P energy: -37.931 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -72.249 Dist. restrs. and SS energy: 0.233 (S_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: 261 Temperature: 1.100000 Total energy: -697.725008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.725008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.996944 (E_RNA) where: Base-Base interactions energy: -461.196 where: short stacking energy: -216.485 Base-Backbone interact. energy: -0.477 local terms energy: -236.323676 where: bonds (distance) C4'-P energy: -50.042 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -34.032 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -623.072533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.072533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.715162 (E_RNA) where: Base-Base interactions energy: -415.149 where: short stacking energy: -174.285 Base-Backbone interact. energy: -0.480 local terms energy: -208.086668 where: bonds (distance) C4'-P energy: -31.710 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -603.726531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.726531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.126142 (E_RNA) where: Base-Base interactions energy: -391.964 where: short stacking energy: -173.444 Base-Backbone interact. energy: -0.411 local terms energy: -211.751295 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -486.587650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.587650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.572991 (E_RNA) where: Base-Base interactions energy: -315.385 where: short stacking energy: -144.228 Base-Backbone interact. energy: -1.322 local terms energy: -170.866442 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -37.183 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -488.503594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.503594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.891048 (E_RNA) where: Base-Base interactions energy: -302.591 where: short stacking energy: -122.140 Base-Backbone interact. energy: -1.434 local terms energy: -188.866182 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -37.260 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -32.271 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -499.579659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.579659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.539869 (E_RNA) where: Base-Base interactions energy: -299.328 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.585 local terms energy: -200.626633 where: bonds (distance) C4'-P energy: -42.263 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -783.039493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.039493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.297526 (E_RNA) where: Base-Base interactions energy: -528.147 where: short stacking energy: -239.172 Base-Backbone interact. energy: -0.385 local terms energy: -254.765311 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -43.123 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -79.588 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -773.413344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.413344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.093918 (E_RNA) where: Base-Base interactions energy: -519.191 where: short stacking energy: -238.547 Base-Backbone interact. energy: -0.453 local terms energy: -254.450038 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -47.316 flat angles C4'-P-C4' energy: -51.037 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -76.630 Dist. restrs. and SS energy: 0.681 (S_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: -749.089820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.089820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.429965 (E_RNA) where: Base-Base interactions energy: -498.610 where: short stacking energy: -237.520 Base-Backbone interact. energy: -1.909 local terms energy: -248.911238 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -76.727 Dist. restrs. and SS energy: 0.340 (S_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: 262 Temperature: 1.050000 Total energy: -728.621108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.621108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.832174 (E_RNA) where: Base-Base interactions energy: -495.359 where: short stacking energy: -220.096 Base-Backbone interact. energy: -0.454 local terms energy: -233.018893 where: bonds (distance) C4'-P energy: -39.514 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -59.019 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -63.266 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -664.423070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.423070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.646270 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -198.531 Base-Backbone interact. energy: -1.442 local terms energy: -220.598072 where: bonds (distance) C4'-P energy: -34.696 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -30.871 tors. eta vs tors. theta energy: -69.625 Dist. restrs. and SS energy: 0.223 (S_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: 262 Temperature: 1.150000 Total energy: -660.745009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.745009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.813435 (E_RNA) where: Base-Base interactions energy: -453.680 where: short stacking energy: -191.269 Base-Backbone interact. energy: 1.022 local terms energy: -208.156079 where: bonds (distance) C4'-P energy: -44.047 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -53.159 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -488.661861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.661861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.768323 (E_RNA) where: Base-Base interactions energy: -301.096 where: short stacking energy: -133.864 Base-Backbone interact. energy: 3.069 local terms energy: -190.741532 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. 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: -575.199028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.199028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.328177 (E_RNA) where: Base-Base interactions energy: -375.392 where: short stacking energy: -154.797 Base-Backbone interact. energy: 0.916 local terms energy: -200.851913 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -39.663 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -463.298817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.298817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.506394 (E_RNA) where: Base-Base interactions energy: -296.982 where: short stacking energy: -117.244 Base-Backbone interact. energy: 0.936 local terms energy: -167.460205 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -453.402512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.402512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.827738 (E_RNA) where: Base-Base interactions energy: -294.339 where: short stacking energy: -130.359 Base-Backbone interact. energy: -1.036 local terms energy: -160.452717 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -774.876921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.876921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.124286 (E_RNA) where: Base-Base interactions energy: -527.303 where: short stacking energy: -231.843 Base-Backbone interact. energy: -0.053 local terms energy: -247.767557 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -49.166 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -72.613 Dist. restrs. and SS energy: 0.247 (S_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: -787.144823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.144823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.599491 (E_RNA) where: Base-Base interactions energy: -532.190 where: short stacking energy: -240.000 Base-Backbone interact. energy: 0.408 local terms energy: -255.817283 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -52.966 flat angles P-C4'-P energy: -35.751 tors. eta vs tors. theta energy: -78.473 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -768.357781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.357781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.477897 (E_RNA) where: Base-Base interactions energy: -511.067 where: short stacking energy: -230.967 Base-Backbone interact. energy: -0.040 local terms energy: -257.371336 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -55.655 flat angles P-C4'-P energy: -38.320 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: 0.120 (S_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: 263 Temperature: 1.050000 Total energy: -729.157840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.157840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.785284 (E_RNA) where: Base-Base interactions energy: -487.240 where: short stacking energy: -211.627 Base-Backbone interact. energy: -0.099 local terms energy: -242.446377 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -672.630914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.630914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.031259 (E_RNA) where: Base-Base interactions energy: -451.625 where: short stacking energy: -211.534 Base-Backbone interact. energy: 0.229 local terms energy: -221.634862 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -51.180 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -62.386 Dist. restrs. and SS energy: 0.400 (S_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: 263 Temperature: 1.150000 Total energy: -683.976030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.976030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.195932 (E_RNA) where: Base-Base interactions energy: -465.507 where: short stacking energy: -206.055 Base-Backbone interact. energy: -0.673 local terms energy: -218.015351 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -38.623 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -58.922 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -497.522401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.522401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.877460 (E_RNA) where: Base-Base interactions energy: -325.610 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.003 local terms energy: -172.265118 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -34.495 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. 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: -567.124121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.124121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.453804 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.966 local terms energy: -172.980781 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -484.684022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.684022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.248181 (E_RNA) where: Base-Base interactions energy: -313.984 where: short stacking energy: -125.794 Base-Backbone interact. energy: 0.084 local terms energy: -171.347515 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -48.803 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -466.119995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.119995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.144778 (E_RNA) where: Base-Base interactions energy: -284.399 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.755 local terms energy: -181.990814 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 1.025 (S_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: 264 Temperature: 0.900000 Total energy: -809.103274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.103274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.289580 (E_RNA) where: Base-Base interactions energy: -545.360 where: short stacking energy: -245.466 Base-Backbone interact. energy: -0.137 local terms energy: -263.792558 where: bonds (distance) C4'-P energy: -42.964 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -57.015 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -77.596 Dist. restrs. and SS energy: 0.186 (S_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: 264 Temperature: 0.950000 Total energy: -778.119252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.119252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.490806 (E_RNA) where: Base-Base interactions energy: -541.425 where: short stacking energy: -230.865 Base-Backbone interact. energy: -0.467 local terms energy: -236.599308 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -28.965 tors. eta vs tors. theta energy: -67.064 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -729.300776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.300776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.549826 (E_RNA) where: Base-Base interactions energy: -482.681 where: short stacking energy: -210.554 Base-Backbone interact. energy: -0.202 local terms energy: -246.666857 where: bonds (distance) C4'-P energy: -46.110 bonds (distance) P-C4' energy: -48.857 flat angles C4'-P-C4' energy: -50.932 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -62.326 Dist. restrs. and SS energy: 0.249 (S_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: 264 Temperature: 1.050000 Total energy: -719.205131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.205131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.532023 (E_RNA) where: Base-Base interactions energy: -504.639 where: short stacking energy: -215.779 Base-Backbone interact. energy: 0.364 local terms energy: -215.256504 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -56.502 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -664.604414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.604414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.011398 (E_RNA) where: Base-Base interactions energy: -433.595 where: short stacking energy: -191.739 Base-Backbone interact. energy: -0.424 local terms energy: -230.993190 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -52.337 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -57.188 Dist. restrs. and SS energy: 0.407 (S_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: 264 Temperature: 1.150000 Total energy: -669.001080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.001080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.497017 (E_RNA) where: Base-Base interactions energy: -447.504 where: short stacking energy: -205.848 Base-Backbone interact. energy: -0.730 local terms energy: -225.263435 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -46.592 flat angles P-C4'-P energy: -30.608 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. 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: -590.187570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.187570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.234091 (E_RNA) where: Base-Base interactions energy: -408.827 where: short stacking energy: -158.450 Base-Backbone interact. energy: -1.386 local terms energy: -180.020592 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -42.539 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -493.957920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.957920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.634472 (E_RNA) where: Base-Base interactions energy: -318.633 where: short stacking energy: -123.739 Base-Backbone interact. energy: 0.176 local terms energy: -176.177347 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -33.144 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -498.612308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.612308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.050785 (E_RNA) where: Base-Base interactions energy: -303.557 where: short stacking energy: -136.030 Base-Backbone interact. energy: -0.395 local terms energy: -195.098766 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -463.311025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.311025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.003986 (E_RNA) where: Base-Base interactions energy: -288.455 where: short stacking energy: -127.939 Base-Backbone interact. energy: 0.813 local terms energy: -179.361771 where: bonds (distance) C4'-P energy: -38.419 bonds (distance) P-C4' energy: -49.057 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -27.827 Dist. restrs. and SS energy: 3.693 (S_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: 265 Temperature: 0.900000 Total energy: -794.956991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.956991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.651551 (E_RNA) where: Base-Base interactions energy: -534.516 where: short stacking energy: -234.470 Base-Backbone interact. energy: -0.474 local terms energy: -260.661656 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -77.989 Dist. restrs. and SS energy: 0.695 (S_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: 265 Temperature: 0.950000 Total energy: -766.458330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.458330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.676688 (E_RNA) where: Base-Base interactions energy: -524.330 where: short stacking energy: -231.244 Base-Backbone interact. energy: -0.308 local terms energy: -242.038447 where: bonds (distance) C4'-P energy: -40.963 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -53.796 flat angles P-C4'-P energy: -33.653 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -742.491020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.491020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.544495 (E_RNA) where: Base-Base interactions energy: -505.938 where: short stacking energy: -220.479 Base-Backbone interact. energy: -0.134 local terms energy: -236.472495 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -71.580 Dist. restrs. and SS energy: 0.053 (S_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: 265 Temperature: 1.050000 Total energy: -711.621173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.621173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.802071 (E_RNA) where: Base-Base interactions energy: -478.662 where: short stacking energy: -201.885 Base-Backbone interact. energy: -0.318 local terms energy: -232.822341 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -30.403 tors. eta vs tors. theta energy: -66.666 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -636.051643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.051643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.239209 (E_RNA) where: Base-Base interactions energy: -434.367 where: short stacking energy: -191.720 Base-Backbone interact. energy: -0.680 local terms energy: -201.191537 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -41.253 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -51.052 Dist. restrs. and SS energy: 0.188 (S_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: 265 Temperature: 1.150000 Total energy: -702.226948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.226948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.837192 (E_RNA) where: Base-Base interactions energy: -477.876 where: short stacking energy: -206.288 Base-Backbone interact. energy: -0.569 local terms energy: -224.392028 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -63.456 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. 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: -576.778935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028162 (E_RNA) where: Base-Base interactions energy: -389.419 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.514 local terms energy: -187.094807 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -39.524 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -530.747315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.747315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.676255 (E_RNA) where: Base-Base interactions energy: -350.125 where: short stacking energy: -157.977 Base-Backbone interact. energy: 0.860 local terms energy: -183.411801 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -461.622833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.622833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.883395 (E_RNA) where: Base-Base interactions energy: -291.141 where: short stacking energy: -143.297 Base-Backbone interact. energy: 2.541 local terms energy: -174.283899 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -444.838518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.838518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.143238 (E_RNA) where: Base-Base interactions energy: -290.756 where: short stacking energy: -127.870 Base-Backbone interact. energy: -1.376 local terms energy: -155.011068 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -39.231 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 2.305 (S_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: -801.074156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.074156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.097415 (E_RNA) where: Base-Base interactions energy: -539.651 where: short stacking energy: -236.923 Base-Backbone interact. energy: -0.220 local terms energy: -261.227261 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -76.878 Dist. restrs. and SS energy: 0.023 (S_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: 266 Temperature: 0.950000 Total energy: -765.234505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.234505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.423224 (E_RNA) where: Base-Base interactions energy: -516.783 where: short stacking energy: -237.670 Base-Backbone interact. energy: -1.046 local terms energy: -247.594352 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -57.141 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -63.883 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -756.245529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.245529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.407493 (E_RNA) where: Base-Base interactions energy: -510.160 where: short stacking energy: -236.609 Base-Backbone interact. energy: -0.119 local terms energy: -246.128088 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -48.554 flat angles C4'-P-C4' energy: -52.161 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -67.680 Dist. restrs. and SS energy: 0.162 (S_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: 266 Temperature: 1.050000 Total energy: -717.007666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.007666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.371222 (E_RNA) where: Base-Base interactions energy: -483.149 where: short stacking energy: -209.425 Base-Backbone interact. energy: -0.240 local terms energy: -233.982505 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -670.591632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.591632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.133792 (E_RNA) where: Base-Base interactions energy: -458.805 where: short stacking energy: -196.466 Base-Backbone interact. energy: -0.257 local terms energy: -212.072181 where: bonds (distance) C4'-P energy: -42.079 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -55.330 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -613.201349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.201349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.326026 (E_RNA) where: Base-Base interactions energy: -401.838 where: short stacking energy: -173.180 Base-Backbone interact. energy: -0.725 local terms energy: -210.763266 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -39.460 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -577.096623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.096623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.361420 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -153.158 Base-Backbone interact. energy: -1.134 local terms energy: -185.734836 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -521.828133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.828133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.213427 (E_RNA) where: Base-Base interactions energy: -343.554 where: short stacking energy: -158.998 Base-Backbone interact. energy: 1.651 local terms energy: -180.310501 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -50.448 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -474.822846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.822846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.163697 (E_RNA) where: Base-Base interactions energy: -286.735 where: short stacking energy: -123.902 Base-Backbone interact. energy: 0.072 local terms energy: -188.501150 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -39.206 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -454.296835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.296835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.370306 (E_RNA) where: Base-Base interactions energy: -286.818 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.225 local terms energy: -167.327398 where: bonds (distance) C4'-P energy: -38.161 bonds (distance) P-C4' energy: -38.282 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.073 (S_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: -786.607260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.607260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.749067 (E_RNA) where: Base-Base interactions energy: -523.734 where: short stacking energy: -248.884 Base-Backbone interact. energy: -0.696 local terms energy: -262.319166 where: bonds (distance) C4'-P energy: -48.840 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -56.811 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -79.663 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -764.235827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.235827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.328031 (E_RNA) where: Base-Base interactions energy: -512.276 where: short stacking energy: -232.236 Base-Backbone interact. energy: -0.293 local terms energy: -251.758618 where: bonds (distance) C4'-P energy: -40.444 bonds (distance) P-C4' energy: -47.158 flat angles C4'-P-C4' energy: -51.671 flat angles P-C4'-P energy: -35.581 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -746.973553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.973553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.128115 (E_RNA) where: Base-Base interactions energy: -517.328 where: short stacking energy: -233.951 Base-Backbone interact. energy: -0.144 local terms energy: -229.656762 where: bonds (distance) C4'-P energy: -38.280 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -68.939 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. 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: -699.750880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.750880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.895770 (E_RNA) where: Base-Base interactions energy: -472.299 where: short stacking energy: -202.863 Base-Backbone interact. energy: -0.265 local terms energy: -227.331275 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -57.163 Dist. restrs. and SS energy: 0.145 (S_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: 267 Temperature: 1.100000 Total energy: -711.626227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.626227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.684211 (E_RNA) where: Base-Base interactions energy: -470.523 where: short stacking energy: -207.334 Base-Backbone interact. energy: -1.062 local terms energy: -240.098609 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -48.768 flat angles P-C4'-P energy: -32.681 tors. eta vs tors. theta energy: -67.016 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -627.729169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.729169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.097269 (E_RNA) where: Base-Base interactions energy: -406.804 where: short stacking energy: -175.174 Base-Backbone interact. energy: -0.427 local terms energy: -220.866985 where: bonds (distance) C4'-P energy: -36.885 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -45.548 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -59.723 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -581.693679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.693679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.342546 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -165.957 Base-Backbone interact. energy: -0.139 local terms energy: -200.971804 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -35.338 flat angles P-C4'-P energy: -33.348 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -514.978299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.978299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.784006 (E_RNA) where: Base-Base interactions energy: -318.812 where: short stacking energy: -145.647 Base-Backbone interact. energy: -1.664 local terms energy: -197.308027 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -46.305 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -480.404812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.404812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.035201 (E_RNA) where: Base-Base interactions energy: -318.667 where: short stacking energy: -133.848 Base-Backbone interact. energy: -0.410 local terms energy: -161.958250 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -470.863580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.863580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.139268 (E_RNA) where: Base-Base interactions energy: -296.710 where: short stacking energy: -127.515 Base-Backbone interact. energy: -0.098 local terms energy: -174.330635 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.276 (S_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: 268 Temperature: 0.900000 Total energy: -785.292350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.292350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.031994 (E_RNA) where: Base-Base interactions energy: -532.332 where: short stacking energy: -236.773 Base-Backbone interact. energy: -0.536 local terms energy: -253.164214 where: bonds (distance) C4'-P energy: -42.044 bonds (distance) P-C4' energy: -48.730 flat angles C4'-P-C4' energy: -54.099 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -76.066 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -776.453924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.453924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.562345 (E_RNA) where: Base-Base interactions energy: -517.326 where: short stacking energy: -233.330 Base-Backbone interact. energy: -0.045 local terms energy: -259.191546 where: bonds (distance) C4'-P energy: -39.670 bonds (distance) P-C4' energy: -49.834 flat angles C4'-P-C4' energy: -54.559 flat angles P-C4'-P energy: -41.230 tors. eta vs tors. theta energy: -73.899 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -752.723888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.723888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.020925 (E_RNA) where: Base-Base interactions energy: -506.067 where: short stacking energy: -218.679 Base-Backbone interact. energy: -0.866 local terms energy: -246.088257 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. 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: -686.331962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.331962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.556017 (E_RNA) where: Base-Base interactions energy: -467.287 where: short stacking energy: -211.183 Base-Backbone interact. energy: -1.552 local terms energy: -217.717418 where: bonds (distance) C4'-P energy: -38.782 bonds (distance) P-C4' energy: -43.482 flat angles C4'-P-C4' energy: -47.317 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -62.575 Dist. restrs. and SS energy: 0.224 (S_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: 268 Temperature: 1.100000 Total energy: -707.791595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.791595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.207414 (E_RNA) where: Base-Base interactions energy: -462.692 where: short stacking energy: -198.232 Base-Backbone interact. energy: -0.713 local terms energy: -244.802349 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -70.161 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -665.916371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.916371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.107396 (E_RNA) where: Base-Base interactions energy: -453.362 where: short stacking energy: -198.268 Base-Backbone interact. energy: 1.799 local terms energy: -214.544922 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -572.338800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.338800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.875970 (E_RNA) where: Base-Base interactions energy: -392.057 where: short stacking energy: -186.655 Base-Backbone interact. energy: -0.085 local terms energy: -180.733517 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -48.072 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -486.891126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.891126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.261478 (E_RNA) where: Base-Base interactions energy: -323.521 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.872 local terms energy: -162.867735 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -35.852 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -509.605298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.605298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.724430 (E_RNA) where: Base-Base interactions energy: -334.947 where: short stacking energy: -145.839 Base-Backbone interact. energy: 2.253 local terms energy: -178.030027 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -40.244 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -459.262552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.262552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.422126 (E_RNA) where: Base-Base interactions energy: -289.855 where: short stacking energy: -136.380 Base-Backbone interact. energy: 1.662 local terms energy: -173.229057 where: bonds (distance) C4'-P energy: -43.661 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -38.435 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 2.160 (S_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: 269 Temperature: 0.900000 Total energy: -784.909305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.909305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.943144 (E_RNA) where: Base-Base interactions energy: -523.289 where: short stacking energy: -230.740 Base-Backbone interact. energy: -0.268 local terms energy: -261.385708 where: bonds (distance) C4'-P energy: -40.437 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -43.184 tors. eta vs tors. theta energy: -75.857 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -763.068435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.068435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.070788 (E_RNA) where: Base-Base interactions energy: -530.776 where: short stacking energy: -239.664 Base-Backbone interact. energy: -0.255 local terms energy: -232.039490 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -73.750 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -745.227221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.227221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.675923 (E_RNA) where: Base-Base interactions energy: -508.065 where: short stacking energy: -226.982 Base-Backbone interact. energy: -0.078 local terms energy: -237.533447 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -73.757 Dist. restrs. and SS energy: 0.449 (S_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: 269 Temperature: 1.050000 Total energy: -718.192436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.192436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.332990 (E_RNA) where: Base-Base interactions energy: -479.795 where: short stacking energy: -199.122 Base-Backbone interact. energy: -0.475 local terms energy: -238.063741 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -49.078 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 0.141 (S_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: 269 Temperature: 1.100000 Total energy: -699.157677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.157677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.205837 (E_RNA) where: Base-Base interactions energy: -478.830 where: short stacking energy: -212.148 Base-Backbone interact. energy: 0.836 local terms energy: -221.211225 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -49.575 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -55.752 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -667.718951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.718951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.181461 (E_RNA) where: Base-Base interactions energy: -450.503 where: short stacking energy: -195.396 Base-Backbone interact. energy: -0.910 local terms energy: -216.767904 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -39.082 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -62.388 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -564.020147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.567393 (E_RNA) where: Base-Base interactions energy: -377.810 where: short stacking energy: -176.107 Base-Backbone interact. energy: -0.455 local terms energy: -186.302676 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -586.671843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.671843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098004 (E_RNA) where: Base-Base interactions energy: -378.619 where: short stacking energy: -166.726 Base-Backbone interact. energy: -0.487 local terms energy: -207.992443 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -53.741 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -454.281445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.281445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.922338 (E_RNA) where: Base-Base interactions energy: -279.090 where: short stacking energy: -112.161 Base-Backbone interact. energy: -1.539 local terms energy: -174.293466 where: bonds (distance) C4'-P energy: -34.721 bonds (distance) P-C4' energy: -46.054 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -22.386 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -485.599472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.599472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.958443 (E_RNA) where: Base-Base interactions energy: -305.389 where: short stacking energy: -123.283 Base-Backbone interact. energy: -0.592 local terms energy: -179.977453 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -30.265 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.359 (S_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: 270 Temperature: 0.900000 Total energy: -777.344763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.344763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.369373 (E_RNA) where: Base-Base interactions energy: -533.659 where: short stacking energy: -230.562 Base-Backbone interact. energy: -0.399 local terms energy: -243.310443 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -50.029 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -68.391 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -754.647970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.647970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.899048 (E_RNA) where: Base-Base interactions energy: -488.521 where: short stacking energy: -207.213 Base-Backbone interact. energy: -0.668 local terms energy: -265.710137 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -42.118 tors. eta vs tors. theta energy: -70.434 Dist. restrs. and SS energy: 0.251 (S_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: 270 Temperature: 1.000000 Total energy: -749.705257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.705257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.961132 (E_RNA) where: Base-Base interactions energy: -504.474 where: short stacking energy: -223.943 Base-Backbone interact. energy: 1.385 local terms energy: -246.873022 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -69.401 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -729.827397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.827397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.169950 (E_RNA) where: Base-Base interactions energy: -490.328 where: short stacking energy: -213.776 Base-Backbone interact. energy: -1.367 local terms energy: -238.475145 where: bonds (distance) C4'-P energy: -49.274 bonds (distance) P-C4' energy: -44.409 flat angles C4'-P-C4' energy: -52.216 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -57.935 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -646.844893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.844893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.856540 (E_RNA) where: Base-Base interactions energy: -437.849 where: short stacking energy: -195.733 Base-Backbone interact. energy: -0.800 local terms energy: -208.208493 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -46.956 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.012 (S_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: 270 Temperature: 1.150000 Total energy: -659.369401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.369401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.770533 (E_RNA) where: Base-Base interactions energy: -438.571 where: short stacking energy: -193.799 Base-Backbone interact. energy: -0.580 local terms energy: -220.619851 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -588.956978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.956978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346189 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -159.051 Base-Backbone interact. energy: -0.913 local terms energy: -199.049202 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -51.385 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -557.856260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.072194 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.846 local terms energy: -188.463193 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -38.123 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -486.244433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.244433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.912344 (E_RNA) where: Base-Base interactions energy: -313.250 where: short stacking energy: -135.841 Base-Backbone interact. energy: -0.139 local terms energy: -173.522931 where: bonds (distance) C4'-P energy: -39.570 bonds (distance) P-C4' energy: -39.727 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -446.850614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.850614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.209829 (E_RNA) where: Base-Base interactions energy: -290.772 where: short stacking energy: -124.414 Base-Backbone interact. energy: -0.403 local terms energy: -156.035034 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.359 (S_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: 271 Temperature: 0.900000 Total energy: -771.265676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.265676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.664654 (E_RNA) where: Base-Base interactions energy: -525.374 where: short stacking energy: -227.189 Base-Backbone interact. energy: 0.861 local terms energy: -247.151051 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -49.257 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -65.267 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -791.912215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.912215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.007996 (E_RNA) where: Base-Base interactions energy: -521.511 where: short stacking energy: -231.450 Base-Backbone interact. energy: 0.112 local terms energy: -270.608757 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -48.951 flat angles C4'-P-C4' energy: -55.962 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -76.372 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -763.551902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.551902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.119171 (E_RNA) where: Base-Base interactions energy: -507.620 where: short stacking energy: -239.179 Base-Backbone interact. energy: -0.207 local terms energy: -256.291359 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -75.950 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -716.777991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.777991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.845274 (E_RNA) where: Base-Base interactions energy: -481.725 where: short stacking energy: -210.280 Base-Backbone interact. energy: -0.243 local terms energy: -234.877515 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -51.087 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -64.748 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -631.175404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.175404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.808658 (E_RNA) where: Base-Base interactions energy: -412.038 where: short stacking energy: -182.023 Base-Backbone interact. energy: -0.470 local terms energy: -219.300943 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -53.080 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -601.223560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301181 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.947 local terms energy: -199.456420 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -38.787 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.078 (S_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: 271 Temperature: 1.200000 Total energy: -631.119036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.119036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.698479 (E_RNA) where: Base-Base interactions energy: -425.251 where: short stacking energy: -182.337 Base-Backbone interact. energy: -0.054 local terms energy: -206.393415 where: bonds (distance) C4'-P energy: -34.004 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -44.886 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -54.708 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -543.264253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.264253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.134892 (E_RNA) where: Base-Base interactions energy: -356.992 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.866 local terms energy: -186.276967 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -470.040111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.040111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.033806 (E_RNA) where: Base-Base interactions energy: -310.201 where: short stacking energy: -135.302 Base-Backbone interact. energy: 3.139 local terms energy: -163.971764 where: bonds (distance) C4'-P energy: -36.093 bonds (distance) P-C4' energy: -34.255 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -446.110009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.110009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.315052 (E_RNA) where: Base-Base interactions energy: -275.878 where: short stacking energy: -127.110 Base-Backbone interact. energy: 1.572 local terms energy: -173.008390 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -40.907 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -784.085101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.085101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.128582 (E_RNA) where: Base-Base interactions energy: -523.442 where: short stacking energy: -239.089 Base-Backbone interact. energy: -2.264 local terms energy: -258.422214 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -52.203 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -77.653 Dist. restrs. and SS energy: 0.043 (S_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: -760.276199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.276199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.691009 (E_RNA) where: Base-Base interactions energy: -509.804 where: short stacking energy: -222.877 Base-Backbone interact. energy: -0.313 local terms energy: -250.574516 where: bonds (distance) C4'-P energy: -43.967 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -755.526676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.526676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.644896 (E_RNA) where: Base-Base interactions energy: -508.505 where: short stacking energy: -228.198 Base-Backbone interact. energy: -0.341 local terms energy: -246.798119 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -54.211 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: 0.118 (S_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: 272 Temperature: 1.050000 Total energy: -727.286793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.286793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.812371 (E_RNA) where: Base-Base interactions energy: -492.309 where: short stacking energy: -222.018 Base-Backbone interact. energy: -0.192 local terms energy: -235.310938 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -46.381 flat angles C4'-P-C4' energy: -55.512 flat angles P-C4'-P energy: -33.387 tors. eta vs tors. theta energy: -69.442 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -664.795951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.795951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.031576 (E_RNA) where: Base-Base interactions energy: -440.471 where: short stacking energy: -190.503 Base-Backbone interact. energy: -0.090 local terms energy: -224.470392 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -44.031 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -594.527035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.527035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348908 (E_RNA) where: Base-Base interactions energy: -405.141 where: short stacking energy: -175.031 Base-Backbone interact. energy: -0.339 local terms energy: -189.868131 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -38.164 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 0.822 (S_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: 272 Temperature: 1.200000 Total energy: -615.904086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.904086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.893286 (E_RNA) where: Base-Base interactions energy: -405.234 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.495 local terms energy: -211.164437 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -47.685 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -57.104 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -583.360521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.360521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.717781 (E_RNA) where: Base-Base interactions energy: -378.897 where: short stacking energy: -177.020 Base-Backbone interact. energy: -0.633 local terms energy: -204.187572 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -488.910578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.910578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.095756 (E_RNA) where: Base-Base interactions energy: -319.368 where: short stacking energy: -136.120 Base-Backbone interact. energy: -2.264 local terms energy: -168.463778 where: bonds (distance) C4'-P energy: -42.838 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -444.131755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.131755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.574232 (E_RNA) where: Base-Base interactions energy: -291.625 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.454 local terms energy: -152.495056 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -791.783373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.783373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.038032 (E_RNA) where: Base-Base interactions energy: -524.361 where: short stacking energy: -239.362 Base-Backbone interact. energy: -1.317 local terms energy: -266.360950 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -54.674 flat angles P-C4'-P energy: -38.485 tors. eta vs tors. theta energy: -76.266 Dist. restrs. and SS energy: 0.255 (S_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: -761.678604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.678604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.953971 (E_RNA) where: Base-Base interactions energy: -521.312 where: short stacking energy: -230.767 Base-Backbone interact. energy: -0.009 local terms energy: -240.632522 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -48.594 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -76.513 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -741.202746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.202746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.293251 (E_RNA) where: Base-Base interactions energy: -490.201 where: short stacking energy: -218.153 Base-Backbone interact. energy: -0.627 local terms energy: -250.465785 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -55.774 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -70.739 Dist. restrs. and SS energy: 0.091 (S_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: 273 Temperature: 1.050000 Total energy: -732.244522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.244522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.271730 (E_RNA) where: Base-Base interactions energy: -500.794 where: short stacking energy: -225.301 Base-Backbone interact. energy: -0.101 local terms energy: -231.376680 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -73.747 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -677.019691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.019691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.708828 (E_RNA) where: Base-Base interactions energy: -461.815 where: short stacking energy: -186.473 Base-Backbone interact. energy: -0.544 local terms energy: -215.349635 where: bonds (distance) C4'-P energy: -37.089 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -613.894618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.894618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.090754 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -184.321 Base-Backbone interact. energy: 2.699 local terms energy: -201.216523 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -39.734 flat angles C4'-P-C4' energy: -44.833 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -54.840 Dist. restrs. and SS energy: 0.196 (S_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: 273 Temperature: 1.200000 Total energy: -651.321140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.321140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.687634 (E_RNA) where: Base-Base interactions energy: -443.978 where: short stacking energy: -183.517 Base-Backbone interact. energy: -0.385 local terms energy: -207.324833 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -551.011778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.011778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.366057 (E_RNA) where: Base-Base interactions energy: -359.451 where: short stacking energy: -144.293 Base-Backbone interact. energy: -1.497 local terms energy: -190.417809 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -494.676198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.676198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.453616 (E_RNA) where: Base-Base interactions energy: -308.629 where: short stacking energy: -134.117 Base-Backbone interact. energy: -0.405 local terms energy: -186.419659 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -458.105368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.105368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.363553 (E_RNA) where: Base-Base interactions energy: -289.923 where: short stacking energy: -118.194 Base-Backbone interact. energy: 0.801 local terms energy: -169.241941 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -39.603 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -787.738720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.738720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.088818 (E_RNA) where: Base-Base interactions energy: -526.486 where: short stacking energy: -229.944 Base-Backbone interact. energy: -1.145 local terms energy: -260.458513 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -47.840 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -76.120 Dist. restrs. and SS energy: 0.350 (S_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: -735.842475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.842475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.962581 (E_RNA) where: Base-Base interactions energy: -498.257 where: short stacking energy: -214.742 Base-Backbone interact. energy: -0.683 local terms energy: -237.022549 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -68.595 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -748.776036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.776036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.829001 (E_RNA) where: Base-Base interactions energy: -499.254 where: short stacking energy: -226.432 Base-Backbone interact. energy: 2.262 local terms energy: -251.836255 where: bonds (distance) C4'-P energy: -51.057 bonds (distance) P-C4' energy: -44.660 flat angles C4'-P-C4' energy: -48.541 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -724.154884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.154884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.376695 (E_RNA) where: Base-Base interactions energy: -471.143 where: short stacking energy: -201.358 Base-Backbone interact. energy: -0.240 local terms energy: -252.994052 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -38.577 tors. eta vs tors. theta energy: -72.092 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -682.561770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.561770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.159974 (E_RNA) where: Base-Base interactions energy: -454.384 where: short stacking energy: -194.710 Base-Backbone interact. energy: 0.284 local terms energy: -229.059599 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -57.418 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -596.514259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.514259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.848143 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -178.111 Base-Backbone interact. energy: -0.664 local terms energy: -197.381072 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -54.850 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -594.490038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.490038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.817755 (E_RNA) where: Base-Base interactions energy: -391.646 where: short stacking energy: -172.847 Base-Backbone interact. energy: -0.783 local terms energy: -205.388768 where: bonds (distance) C4'-P energy: -38.431 bonds (distance) P-C4' energy: -42.488 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 3.328 (S_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: 274 Temperature: 1.250000 Total energy: -515.817492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.817492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.071500 (E_RNA) where: Base-Base interactions energy: -326.172 where: short stacking energy: -132.959 Base-Backbone interact. energy: -1.251 local terms energy: -188.648885 where: bonds (distance) C4'-P energy: -46.107 bonds (distance) P-C4' energy: -44.820 flat angles C4'-P-C4' energy: -38.959 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -472.402674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.402674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.037976 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -130.458 Base-Backbone interact. energy: -0.350 local terms energy: -165.127742 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -449.655164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.655164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.952297 (E_RNA) where: Base-Base interactions energy: -285.702 where: short stacking energy: -127.720 Base-Backbone interact. energy: 2.955 local terms energy: -167.205260 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -806.732390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.732390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.993526 (E_RNA) where: Base-Base interactions energy: -542.192 where: short stacking energy: -255.843 Base-Backbone interact. energy: -1.486 local terms energy: -263.315385 where: bonds (distance) C4'-P energy: -47.749 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -52.612 flat angles P-C4'-P energy: -41.495 tors. eta vs tors. theta energy: -79.376 Dist. restrs. and SS energy: 0.261 (S_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: -777.463459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.463459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.624025 (E_RNA) where: Base-Base interactions energy: -515.801 where: short stacking energy: -217.028 Base-Backbone interact. energy: -0.231 local terms energy: -261.592189 where: bonds (distance) C4'-P energy: -47.008 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -70.315 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -765.273198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.273198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.613063 (E_RNA) where: Base-Base interactions energy: -521.391 where: short stacking energy: -242.356 Base-Backbone interact. energy: -0.184 local terms energy: -244.038520 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -75.343 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -705.360856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.360856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.617186 (E_RNA) where: Base-Base interactions energy: -484.457 where: short stacking energy: -203.144 Base-Backbone interact. energy: -0.286 local terms energy: -220.874417 where: bonds (distance) C4'-P energy: -41.236 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -49.806 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -62.646 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -696.690963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.690963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.963751 (E_RNA) where: Base-Base interactions energy: -471.641 where: short stacking energy: -204.792 Base-Backbone interact. energy: -0.268 local terms energy: -225.054933 where: bonds (distance) C4'-P energy: -39.208 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -65.106 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -620.883575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.883575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.645427 (E_RNA) where: Base-Base interactions energy: -420.980 where: short stacking energy: -174.614 Base-Backbone interact. energy: -0.639 local terms energy: -200.027276 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -40.443 flat angles C4'-P-C4' energy: -47.218 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -565.452674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.060403 (E_RNA) where: Base-Base interactions energy: -378.438 where: short stacking energy: -146.386 Base-Backbone interact. energy: 0.443 local terms energy: -190.065103 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -42.586 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -544.925990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.925990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.162346 (E_RNA) where: Base-Base interactions energy: -326.946 where: short stacking energy: -141.719 Base-Backbone interact. energy: -0.835 local terms energy: -217.380907 where: bonds (distance) C4'-P energy: -49.588 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 0.236 (S_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: 275 Temperature: 1.300000 Total energy: -492.454966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.454966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.574230 (E_RNA) where: Base-Base interactions energy: -332.434 where: short stacking energy: -142.301 Base-Backbone interact. energy: -1.121 local terms energy: -159.019920 where: bonds (distance) C4'-P energy: -50.463 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -465.477068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.477068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.736090 (E_RNA) where: Base-Base interactions energy: -307.171 where: short stacking energy: -129.081 Base-Backbone interact. energy: 0.304 local terms energy: -158.868612 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -41.867 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -803.846771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.846771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.178969 (E_RNA) where: Base-Base interactions energy: -539.208 where: short stacking energy: -247.283 Base-Backbone interact. energy: -1.138 local terms energy: -263.832494 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -54.074 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -81.002 Dist. restrs. and SS energy: 0.332 (S_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: 276 Temperature: 0.950000 Total energy: -765.479579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.479579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.737472 (E_RNA) where: Base-Base interactions energy: -519.084 where: short stacking energy: -221.019 Base-Backbone interact. energy: 0.239 local terms energy: -246.891641 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -43.370 flat angles C4'-P-C4' energy: -52.841 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -73.338 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -744.548650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.548650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.698325 (E_RNA) where: Base-Base interactions energy: -508.649 where: short stacking energy: -223.473 Base-Backbone interact. energy: 1.213 local terms energy: -237.262577 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -55.520 flat angles P-C4'-P energy: -30.145 tors. eta vs tors. theta energy: -67.338 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -716.828947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.828947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.507645 (E_RNA) where: Base-Base interactions energy: -481.161 where: short stacking energy: -210.796 Base-Backbone interact. energy: -0.075 local terms energy: -236.271003 where: bonds (distance) C4'-P energy: -38.840 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. 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: -723.152227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.152227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.601428 (E_RNA) where: Base-Base interactions energy: -476.854 where: short stacking energy: -211.724 Base-Backbone interact. energy: -0.699 local terms energy: -246.047884 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -629.116067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.116067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.325314 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -182.996 Base-Backbone interact. energy: -0.301 local terms energy: -212.604934 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -528.787509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.787509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.945348 (E_RNA) where: Base-Base interactions energy: -330.206 where: short stacking energy: -138.500 Base-Backbone interact. energy: -0.876 local terms energy: -197.863212 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -547.310194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.310194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.955197 (E_RNA) where: Base-Base interactions energy: -342.733 where: short stacking energy: -154.907 Base-Backbone interact. energy: 1.007 local terms energy: -206.229663 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -47.874 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -486.413744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.413744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.213978 (E_RNA) where: Base-Base interactions energy: -312.266 where: short stacking energy: -121.138 Base-Backbone interact. energy: -1.870 local terms energy: -173.078292 where: bonds (distance) C4'-P energy: -34.663 bonds (distance) P-C4' energy: -40.683 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.800 (S_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: 276 Temperature: 1.350000 Total energy: -424.202077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.202077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.002271 (E_RNA) where: Base-Base interactions energy: -262.580 where: short stacking energy: -111.653 Base-Backbone interact. energy: -0.781 local terms energy: -161.642055 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -37.365 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -786.460036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.460036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.695885 (E_RNA) where: Base-Base interactions energy: -524.454 where: short stacking energy: -240.983 Base-Backbone interact. energy: -1.844 local terms energy: -260.397529 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -52.282 flat angles P-C4'-P energy: -42.097 tors. eta vs tors. theta energy: -77.336 Dist. restrs. and SS energy: 0.236 (S_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: 277 Temperature: 0.950000 Total energy: -775.322510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.322510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.464782 (E_RNA) where: Base-Base interactions energy: -528.619 where: short stacking energy: -237.314 Base-Backbone interact. energy: -0.073 local terms energy: -246.772857 where: bonds (distance) C4'-P energy: -41.752 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -78.471 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -736.704499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.704499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.186195 (E_RNA) where: Base-Base interactions energy: -496.484 where: short stacking energy: -214.559 Base-Backbone interact. energy: -0.963 local terms energy: -239.739506 where: bonds (distance) C4'-P energy: -43.316 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -69.215 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -718.381164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.381164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.534115 (E_RNA) where: Base-Base interactions energy: -477.854 where: short stacking energy: -214.172 Base-Backbone interact. energy: 0.217 local terms energy: -240.896756 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -51.276 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -70.850 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. 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: -719.227578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.227578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.328623 (E_RNA) where: Base-Base interactions energy: -494.050 where: short stacking energy: -203.171 Base-Backbone interact. energy: -1.003 local terms energy: -224.275068 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -38.189 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -36.305 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -633.242173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.242173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.429647 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -196.585 Base-Backbone interact. energy: -0.156 local terms energy: -203.213088 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -56.345 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -503.860244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.175627 (E_RNA) where: Base-Base interactions energy: -314.405 where: short stacking energy: -147.608 Base-Backbone interact. energy: -1.855 local terms energy: -187.916018 where: bonds (distance) C4'-P energy: -51.005 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -42.755 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -487.641090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.641090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.171854 (E_RNA) where: Base-Base interactions energy: -315.276 where: short stacking energy: -126.906 Base-Backbone interact. energy: -0.884 local terms energy: -172.012370 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -30.532 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -476.472179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.472179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.736677 (E_RNA) where: Base-Base interactions energy: -293.463 where: short stacking energy: -128.337 Base-Backbone interact. energy: -0.449 local terms energy: -183.824351 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -43.110 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -28.019 Dist. restrs. and SS energy: 1.264 (S_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: 277 Temperature: 1.350000 Total energy: -438.513030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.513030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.571099 (E_RNA) where: Base-Base interactions energy: -283.346 where: short stacking energy: -117.857 Base-Backbone interact. energy: -0.439 local terms energy: -154.786310 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -40.331 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.058 (S_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: 278 Temperature: 0.900000 Total energy: -778.910598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.910598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.254006 (E_RNA) where: Base-Base interactions energy: -526.700 where: short stacking energy: -234.407 Base-Backbone interact. energy: -0.013 local terms energy: -252.541116 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -76.932 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -756.183039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.183039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.593120 (E_RNA) where: Base-Base interactions energy: -504.269 where: short stacking energy: -226.158 Base-Backbone interact. energy: -2.249 local terms energy: -250.075507 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -53.146 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -752.263620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.263620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.557678 (E_RNA) where: Base-Base interactions energy: -509.332 where: short stacking energy: -223.651 Base-Backbone interact. energy: -1.228 local terms energy: -241.998014 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -50.232 flat angles P-C4'-P energy: -38.459 tors. eta vs tors. theta energy: -67.199 Dist. restrs. and SS energy: 0.294 (S_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: 278 Temperature: 1.050000 Total energy: -727.922725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.922725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.664372 (E_RNA) where: Base-Base interactions energy: -494.901 where: short stacking energy: -224.600 Base-Backbone interact. energy: -0.075 local terms energy: -233.689140 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -44.033 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. 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: -696.387502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.387502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.535293 (E_RNA) where: Base-Base interactions energy: -468.037 where: short stacking energy: -200.490 Base-Backbone interact. energy: 0.540 local terms energy: -229.038172 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -29.657 tors. eta vs tors. theta energy: -62.705 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -677.809814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.809814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.897757 (E_RNA) where: Base-Base interactions energy: -453.175 where: short stacking energy: -193.072 Base-Backbone interact. energy: -0.372 local terms energy: -224.350536 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -478.985900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.985900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.104131 (E_RNA) where: Base-Base interactions energy: -294.173 where: short stacking energy: -131.483 Base-Backbone interact. energy: -1.253 local terms energy: -183.677973 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -33.663 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -490.704933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.704933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.088580 (E_RNA) where: Base-Base interactions energy: -326.644 where: short stacking energy: -143.064 Base-Backbone interact. energy: 0.101 local terms energy: -164.545843 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -44.849 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -452.983557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.983557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.466491 (E_RNA) where: Base-Base interactions energy: -285.258 where: short stacking energy: -134.231 Base-Backbone interact. energy: 3.559 local terms energy: -171.768126 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -51.631 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.483 (S_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: 278 Temperature: 1.350000 Total energy: -450.516377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.516377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.127062 (E_RNA) where: Base-Base interactions energy: -289.753 where: short stacking energy: -126.837 Base-Backbone interact. energy: 1.050 local terms energy: -163.423786 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -38.958 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 1.611 (S_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: 279 Temperature: 0.900000 Total energy: -783.800377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.800377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.919175 (E_RNA) where: Base-Base interactions energy: -521.750 where: short stacking energy: -233.177 Base-Backbone interact. energy: -0.045 local terms energy: -262.124187 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -50.772 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -765.867144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.867144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.969749 (E_RNA) where: Base-Base interactions energy: -509.993 where: short stacking energy: -234.325 Base-Backbone interact. energy: -0.261 local terms energy: -255.715781 where: bonds (distance) C4'-P energy: -43.498 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -77.088 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -739.536290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.536290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.812084 (E_RNA) where: Base-Base interactions energy: -507.174 where: short stacking energy: -214.261 Base-Backbone interact. energy: -0.418 local terms energy: -232.219800 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -37.750 tors. eta vs tors. theta energy: -65.594 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -720.722890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.722890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.074730 (E_RNA) where: Base-Base interactions energy: -480.952 where: short stacking energy: -213.429 Base-Backbone interact. energy: -0.480 local terms energy: -239.643077 where: bonds (distance) C4'-P energy: -41.157 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -40.885 tors. eta vs tors. theta energy: -69.351 Dist. restrs. and SS energy: 0.352 (S_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: 279 Temperature: 1.100000 Total energy: -717.349876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.349876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.488904 (E_RNA) where: Base-Base interactions energy: -484.379 where: short stacking energy: -216.499 Base-Backbone interact. energy: -0.072 local terms energy: -233.037666 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -51.250 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -679.682187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.682187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.846188 (E_RNA) where: Base-Base interactions energy: -467.745 where: short stacking energy: -203.037 Base-Backbone interact. energy: 0.401 local terms energy: -212.502176 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -33.925 flat angles C4'-P-C4' energy: -40.188 flat angles P-C4'-P energy: -30.099 tors. eta vs tors. theta energy: -63.632 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -552.644735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.644735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.896767 (E_RNA) where: Base-Base interactions energy: -357.184 where: short stacking energy: -178.669 Base-Backbone interact. energy: -0.830 local terms energy: -194.882053 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -490.718646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.718646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.684505 (E_RNA) where: Base-Base interactions energy: -317.814 where: short stacking energy: -124.276 Base-Backbone interact. energy: -1.579 local terms energy: -172.291722 where: bonds (distance) C4'-P energy: -33.258 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -38.256 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -33.482 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -474.314239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.314239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.487603 (E_RNA) where: Base-Base interactions energy: -306.869 where: short stacking energy: -129.822 Base-Backbone interact. energy: 0.631 local terms energy: -168.250097 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.173 (S_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: 279 Temperature: 1.350000 Total energy: -433.674022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.674022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.113248 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -111.903 Base-Backbone interact. energy: 1.540 local terms energy: -183.162938 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.439 (S_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: -788.288376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.288376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.412030 (E_RNA) where: Base-Base interactions energy: -526.395 where: short stacking energy: -247.893 Base-Backbone interact. energy: -0.803 local terms energy: -261.213839 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -47.770 flat angles C4'-P-C4' energy: -48.618 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -78.560 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -779.162444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.162444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.615294 (E_RNA) where: Base-Base interactions energy: -520.955 where: short stacking energy: -238.942 Base-Backbone interact. energy: -0.645 local terms energy: -258.015199 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -52.355 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -76.671 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -743.477731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.477731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.186401 (E_RNA) where: Base-Base interactions energy: -498.554 where: short stacking energy: -198.058 Base-Backbone interact. energy: 0.144 local terms energy: -245.776121 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -66.852 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -717.194931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.194931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.384560 (E_RNA) where: Base-Base interactions energy: -491.074 where: short stacking energy: -210.224 Base-Backbone interact. energy: 1.863 local terms energy: -228.173477 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -52.941 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 0.190 (S_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: 280 Temperature: 1.100000 Total energy: -684.397764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.397764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.062787 (E_RNA) where: Base-Base interactions energy: -484.833 where: short stacking energy: -210.259 Base-Backbone interact. energy: -0.078 local terms energy: -200.152482 where: bonds (distance) C4'-P energy: -37.492 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -49.705 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -63.391 Dist. restrs. and SS energy: 0.665 (S_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: 280 Temperature: 1.150000 Total energy: -671.163880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.163880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.416858 (E_RNA) where: Base-Base interactions energy: -458.241 where: short stacking energy: -197.787 Base-Backbone interact. energy: -0.348 local terms energy: -212.827979 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -60.425 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -540.518690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597660 (E_RNA) where: Base-Base interactions energy: -343.233 where: short stacking energy: -173.475 Base-Backbone interact. energy: -1.545 local terms energy: -196.819691 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -42.850 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -479.636006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.636006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.677642 (E_RNA) where: Base-Base interactions energy: -311.902 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.276 local terms energy: -167.499557 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -34.182 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -476.663687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.663687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.347362 (E_RNA) where: Base-Base interactions energy: -305.591 where: short stacking energy: -123.920 Base-Backbone interact. energy: -1.105 local terms energy: -172.651575 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 2.684 (S_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: 280 Temperature: 1.350000 Total energy: -409.485092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.485092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.708413 (E_RNA) where: Base-Base interactions energy: -258.680 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.494 local terms energy: -150.534665 where: bonds (distance) C4'-P energy: -34.869 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -24.676 Dist. restrs. and SS energy: 0.223 (S_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: -780.792652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.792652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.308167 (E_RNA) where: Base-Base interactions energy: -522.933 where: short stacking energy: -238.648 Base-Backbone interact. energy: -0.074 local terms energy: -258.301354 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -54.776 flat angles P-C4'-P energy: -34.550 tors. eta vs tors. theta energy: -82.115 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -775.927769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.927769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.135904 (E_RNA) where: Base-Base interactions energy: -514.049 where: short stacking energy: -235.754 Base-Backbone interact. energy: -1.343 local terms energy: -260.744182 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -56.940 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -74.152 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -726.804008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.804008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.862229 (E_RNA) where: Base-Base interactions energy: -482.197 where: short stacking energy: -216.443 Base-Backbone interact. energy: 0.979 local terms energy: -246.644016 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -49.713 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -71.508 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -708.637489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.637489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.865285 (E_RNA) where: Base-Base interactions energy: -491.585 where: short stacking energy: -196.598 Base-Backbone interact. energy: -0.313 local terms energy: -216.967582 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -65.509 Dist. restrs. and SS energy: 0.228 (S_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: 281 Temperature: 1.100000 Total energy: -711.269976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.269976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.670860 (E_RNA) where: Base-Base interactions energy: -473.428 where: short stacking energy: -193.839 Base-Backbone interact. energy: 0.272 local terms energy: -238.514858 where: bonds (distance) C4'-P energy: -49.610 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 0.401 (S_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: 281 Temperature: 1.150000 Total energy: -669.920932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.920932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.084074 (E_RNA) where: Base-Base interactions energy: -452.516 where: short stacking energy: -189.350 Base-Backbone interact. energy: -0.566 local terms energy: -217.002263 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -55.099 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -506.850036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.850036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.512969 (E_RNA) where: Base-Base interactions energy: -311.563 where: short stacking energy: -143.497 Base-Backbone interact. energy: -0.152 local terms energy: -195.798415 where: bonds (distance) C4'-P energy: -43.396 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -519.103563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.103563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.345091 (E_RNA) where: Base-Base interactions energy: -320.777 where: short stacking energy: -146.138 Base-Backbone interact. energy: 1.855 local terms energy: -201.422777 where: bonds (distance) C4'-P energy: -40.230 bonds (distance) P-C4' energy: -40.986 flat angles C4'-P-C4' energy: -48.264 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -462.547296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.547296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.862420 (E_RNA) where: Base-Base interactions energy: -300.350 where: short stacking energy: -126.234 Base-Backbone interact. energy: 0.842 local terms energy: -163.354683 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -28.801 Dist. restrs. and SS energy: 0.315 (S_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: 281 Temperature: 1.350000 Total energy: -438.032392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.032392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.383679 (E_RNA) where: Base-Base interactions energy: -297.792 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.352 local terms energy: -140.240298 where: bonds (distance) C4'-P energy: -33.768 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.351 (S_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: 282 Temperature: 0.900000 Total energy: -786.691261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.691261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.933302 (E_RNA) where: Base-Base interactions energy: -530.645 where: short stacking energy: -243.463 Base-Backbone interact. energy: -0.149 local terms energy: -256.139471 where: bonds (distance) C4'-P energy: -45.182 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -39.174 tors. eta vs tors. theta energy: -78.394 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -763.560219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.560219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.616912 (E_RNA) where: Base-Base interactions energy: -521.931 where: short stacking energy: -219.509 Base-Backbone interact. energy: -1.215 local terms energy: -240.470992 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -36.982 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -729.031088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.031088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.265002 (E_RNA) where: Base-Base interactions energy: -492.022 where: short stacking energy: -205.953 Base-Backbone interact. energy: 1.925 local terms energy: -239.167653 where: bonds (distance) C4'-P energy: -51.256 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -60.303 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -762.844270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.844270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.924841 (E_RNA) where: Base-Base interactions energy: -504.375 where: short stacking energy: -235.689 Base-Backbone interact. energy: -1.271 local terms energy: -257.278776 where: bonds (distance) C4'-P energy: -48.827 bonds (distance) P-C4' energy: -38.442 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 0.081 (S_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: 282 Temperature: 1.100000 Total energy: -708.311362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.311362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.695110 (E_RNA) where: Base-Base interactions energy: -476.801 where: short stacking energy: -212.548 Base-Backbone interact. energy: 0.786 local terms energy: -232.679875 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -46.681 flat angles C4'-P-C4' energy: -44.282 flat angles P-C4'-P energy: -36.172 tors. eta vs tors. theta energy: -69.921 Dist. restrs. and SS energy: 0.384 (S_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: 282 Temperature: 1.150000 Total energy: -651.391333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.391333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.165826 (E_RNA) where: Base-Base interactions energy: -440.583 where: short stacking energy: -200.442 Base-Backbone interact. energy: 2.767 local terms energy: -214.349930 where: bonds (distance) C4'-P energy: -29.610 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -41.864 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -62.075 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -523.167731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.167731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.602687 (E_RNA) where: Base-Base interactions energy: -321.445 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.449 local terms energy: -201.707873 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -42.084 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -490.344374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.344374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.582386 (E_RNA) where: Base-Base interactions energy: -322.762 where: short stacking energy: -138.181 Base-Backbone interact. energy: -0.614 local terms energy: -167.206185 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -438.131772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.131772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.469331 (E_RNA) where: Base-Base interactions energy: -270.969 where: short stacking energy: -122.732 Base-Backbone interact. energy: -0.417 local terms energy: -168.083238 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -27.637 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 1.338 (S_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: 282 Temperature: 1.350000 Total energy: -453.220136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.220136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.267876 (E_RNA) where: Base-Base interactions energy: -278.023 where: short stacking energy: -114.305 Base-Backbone interact. energy: -0.453 local terms energy: -175.792029 where: bonds (distance) C4'-P energy: -48.557 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 1.048 (S_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: 283 Temperature: 0.900000 Total energy: -791.749787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.749787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.963997 (E_RNA) where: Base-Base interactions energy: -524.444 where: short stacking energy: -241.514 Base-Backbone interact. energy: -0.116 local terms energy: -267.403718 where: bonds (distance) C4'-P energy: -48.095 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -81.055 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -763.108152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.108152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.200349 (E_RNA) where: Base-Base interactions energy: -523.565 where: short stacking energy: -225.702 Base-Backbone interact. energy: -0.160 local terms energy: -239.475651 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -37.357 flat angles C4'-P-C4' energy: -50.557 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -71.521 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -740.817405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.817405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.923679 (E_RNA) where: Base-Base interactions energy: -486.768 where: short stacking energy: -216.704 Base-Backbone interact. energy: 0.874 local terms energy: -255.029327 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -56.248 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -73.205 Dist. restrs. and SS energy: 0.106 (S_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: 283 Temperature: 1.050000 Total energy: -738.597654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.597654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.062805 (E_RNA) where: Base-Base interactions energy: -506.570 where: short stacking energy: -221.566 Base-Backbone interact. energy: 0.481 local terms energy: -232.974282 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -77.186 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. 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: -715.772828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.772828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.844297 (E_RNA) where: Base-Base interactions energy: -486.665 where: short stacking energy: -214.278 Base-Backbone interact. energy: -0.170 local terms energy: -229.009030 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 0.071 (S_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: 283 Temperature: 1.150000 Total energy: -652.712324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.712324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.041844 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -178.118 Base-Backbone interact. energy: -0.697 local terms energy: -225.166193 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -47.282 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -58.426 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -515.424500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.424500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.973415 (E_RNA) where: Base-Base interactions energy: -324.084 where: short stacking energy: -136.511 Base-Backbone interact. energy: -0.521 local terms energy: -191.368279 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -474.013268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.013268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.568184 (E_RNA) where: Base-Base interactions energy: -290.944 where: short stacking energy: -131.019 Base-Backbone interact. energy: -0.716 local terms energy: -182.907569 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -45.421 flat angles C4'-P-C4' energy: -40.724 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -502.809570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.809570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.451176 (E_RNA) where: Base-Base interactions energy: -315.957 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.674 local terms energy: -186.820227 where: bonds (distance) C4'-P energy: -46.097 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -30.869 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.642 (S_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: 283 Temperature: 1.350000 Total energy: -452.610678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.610678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.235569 (E_RNA) where: Base-Base interactions energy: -285.198 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.789 local terms energy: -167.249143 where: bonds (distance) C4'-P energy: -43.131 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.625 (S_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: 284 Temperature: 0.900000 Total energy: -777.970716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.970716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.139667 (E_RNA) where: Base-Base interactions energy: -525.849 where: short stacking energy: -231.389 Base-Backbone interact. energy: -0.053 local terms energy: -252.237960 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -51.754 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -69.260 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -776.862193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.862193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.490278 (E_RNA) where: Base-Base interactions energy: -518.158 where: short stacking energy: -240.236 Base-Backbone interact. energy: -0.766 local terms energy: -258.566367 where: bonds (distance) C4'-P energy: -49.139 bonds (distance) P-C4' energy: -51.541 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -73.354 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -751.842299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.842299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.985166 (E_RNA) where: Base-Base interactions energy: -515.797 where: short stacking energy: -226.544 Base-Backbone interact. energy: -0.590 local terms energy: -235.597787 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -68.074 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -714.042651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.042651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.330704 (E_RNA) where: Base-Base interactions energy: -487.318 where: short stacking energy: -215.576 Base-Backbone interact. energy: -0.775 local terms energy: -226.237822 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: 0.288 (S_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: 284 Temperature: 1.100000 Total energy: -690.089209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.089209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.538271 (E_RNA) where: Base-Base interactions energy: -462.542 where: short stacking energy: -203.456 Base-Backbone interact. energy: 2.316 local terms energy: -230.312375 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -47.671 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -58.206 Dist. restrs. and SS energy: 0.449 (S_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: 284 Temperature: 1.150000 Total energy: -690.290840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.290840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.517234 (E_RNA) where: Base-Base interactions energy: -452.365 where: short stacking energy: -192.345 Base-Backbone interact. energy: -1.463 local terms energy: -236.689511 where: bonds (distance) C4'-P energy: -40.242 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -557.416655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.416655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487134 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.666 local terms energy: -187.965598 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -40.314 flat angles C4'-P-C4' energy: -39.126 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -463.585645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.585645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.950033 (E_RNA) where: Base-Base interactions energy: -290.913 where: short stacking energy: -132.018 Base-Backbone interact. energy: -0.012 local terms energy: -173.025108 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -38.883 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -457.100928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.100928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.525295 (E_RNA) where: Base-Base interactions energy: -280.585 where: short stacking energy: -105.506 Base-Backbone interact. energy: -0.617 local terms energy: -176.323164 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 0.424 (S_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: 284 Temperature: 1.350000 Total energy: -481.151432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.151432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.385408 (E_RNA) where: Base-Base interactions energy: -303.036 where: short stacking energy: -129.542 Base-Backbone interact. energy: -0.574 local terms energy: -177.775504 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.234 (S_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: 285 Temperature: 0.900000 Total energy: -787.270645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.270645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.323504 (E_RNA) where: Base-Base interactions energy: -524.844 where: short stacking energy: -239.761 Base-Backbone interact. energy: -0.174 local terms energy: -262.305501 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -53.525 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -75.743 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -781.331774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.331774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.645485 (E_RNA) where: Base-Base interactions energy: -519.092 where: short stacking energy: -221.528 Base-Backbone interact. energy: -0.984 local terms energy: -261.568886 where: bonds (distance) C4'-P energy: -50.527 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -49.111 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -72.634 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -734.625736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.625736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.851705 (E_RNA) where: Base-Base interactions energy: -503.794 where: short stacking energy: -216.811 Base-Backbone interact. energy: -0.076 local terms energy: -230.981576 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -53.850 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -62.640 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -724.526094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.526094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.608353 (E_RNA) where: Base-Base interactions energy: -489.202 where: short stacking energy: -219.182 Base-Backbone interact. energy: 0.568 local terms energy: -235.973773 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -50.975 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -69.134 Dist. restrs. and SS energy: 0.082 (S_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: 285 Temperature: 1.100000 Total energy: -681.839475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.839475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.526679 (E_RNA) where: Base-Base interactions energy: -462.493 where: short stacking energy: -212.250 Base-Backbone interact. energy: -0.366 local terms energy: -219.667964 where: bonds (distance) C4'-P energy: -41.356 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -48.415 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -64.819 Dist. restrs. and SS energy: 0.687 (S_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: 285 Temperature: 1.150000 Total energy: -704.948953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.948953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.903388 (E_RNA) where: Base-Base interactions energy: -465.783 where: short stacking energy: -181.493 Base-Backbone interact. energy: -1.010 local terms energy: -241.111083 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -37.578 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -512.951096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.951096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.590547 (E_RNA) where: Base-Base interactions energy: -313.890 where: short stacking energy: -140.915 Base-Backbone interact. energy: -0.740 local terms energy: -198.959837 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -501.927562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.927562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.183843 (E_RNA) where: Base-Base interactions energy: -317.548 where: short stacking energy: -136.229 Base-Backbone interact. energy: -1.860 local terms energy: -182.775304 where: bonds (distance) C4'-P energy: -39.248 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -48.107 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -450.092556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.092556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.423932 (E_RNA) where: Base-Base interactions energy: -283.823 where: short stacking energy: -117.247 Base-Backbone interact. energy: 0.931 local terms energy: -167.531506 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -28.407 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.331 (S_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: 285 Temperature: 1.350000 Total energy: -429.118756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.118756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.903672 (E_RNA) where: Base-Base interactions energy: -272.865 where: short stacking energy: -129.129 Base-Backbone interact. energy: -0.909 local terms energy: -160.130042 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -40.403 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -770.971680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.971680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.644125 (E_RNA) where: Base-Base interactions energy: -520.813 where: short stacking energy: -236.133 Base-Backbone interact. energy: -0.615 local terms energy: -250.215892 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -51.421 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -76.771 Dist. restrs. and SS energy: 0.672 (S_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: -770.093900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.093900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.225532 (E_RNA) where: Base-Base interactions energy: -516.617 where: short stacking energy: -228.253 Base-Backbone interact. energy: 0.335 local terms energy: -253.943988 where: bonds (distance) C4'-P energy: -53.757 bonds (distance) P-C4' energy: -47.104 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -36.787 tors. eta vs tors. theta energy: -65.655 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -750.100874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.100874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.401443 (E_RNA) where: Base-Base interactions energy: -507.889 where: short stacking energy: -232.666 Base-Backbone interact. energy: 5.258 local terms energy: -247.770366 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -45.724 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -73.983 Dist. restrs. and SS energy: 0.301 (S_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: 286 Temperature: 1.050000 Total energy: -715.819517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.819517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.033617 (E_RNA) where: Base-Base interactions energy: -486.580 where: short stacking energy: -219.758 Base-Backbone interact. energy: 0.069 local terms energy: -229.522227 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -67.139 Dist. restrs. and SS energy: 0.214 (S_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: 286 Temperature: 1.100000 Total energy: -656.340852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.340852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.152823 (E_RNA) where: Base-Base interactions energy: -440.830 where: short stacking energy: -185.195 Base-Backbone interact. energy: -0.391 local terms energy: -217.931750 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 2.812 (S_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: 286 Temperature: 1.150000 Total energy: -689.194461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.194461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.353974 (E_RNA) where: Base-Base interactions energy: -475.330 where: short stacking energy: -187.950 Base-Backbone interact. energy: -1.265 local terms energy: -212.758435 where: bonds (distance) C4'-P energy: -40.032 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -48.165 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -541.826433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.826433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.024202 (E_RNA) where: Base-Base interactions energy: -363.018 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.292 local terms energy: -178.713366 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -506.391492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.391492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.835899 (E_RNA) where: Base-Base interactions energy: -317.571 where: short stacking energy: -135.495 Base-Backbone interact. energy: -0.908 local terms energy: -188.356930 where: bonds (distance) C4'-P energy: -36.877 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.444 (S_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: 286 Temperature: 1.300000 Total energy: -486.191887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.191887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.112264 (E_RNA) where: Base-Base interactions energy: -315.037 where: short stacking energy: -147.260 Base-Backbone interact. energy: -0.731 local terms energy: -171.345088 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -435.663026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.663026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.202957 (E_RNA) where: Base-Base interactions energy: -270.667 where: short stacking energy: -114.077 Base-Backbone interact. energy: -0.797 local terms energy: -165.738905 where: bonds (distance) C4'-P energy: -37.025 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -28.703 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -782.770774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.770774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.089936 (E_RNA) where: Base-Base interactions energy: -512.527 where: short stacking energy: -236.348 Base-Backbone interact. energy: -0.154 local terms energy: -270.408424 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -77.232 Dist. restrs. and SS energy: 0.319 (S_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: -783.981838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.981838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.256160 (E_RNA) where: Base-Base interactions energy: -528.247 where: short stacking energy: -230.381 Base-Backbone interact. energy: 0.362 local terms energy: -256.370716 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -72.371 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -739.757849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.757849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.914790 (E_RNA) where: Base-Base interactions energy: -499.676 where: short stacking energy: -216.116 Base-Backbone interact. energy: -0.462 local terms energy: -239.776897 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 0.157 (S_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: 287 Temperature: 1.050000 Total energy: -730.578323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.578323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.933749 (E_RNA) where: Base-Base interactions energy: -489.505 where: short stacking energy: -203.578 Base-Backbone interact. energy: -0.046 local terms energy: -241.382641 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -69.829 Dist. restrs. and SS energy: 0.355 (S_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: 287 Temperature: 1.100000 Total energy: -665.169224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.169224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.541171 (E_RNA) where: Base-Base interactions energy: -437.450 where: short stacking energy: -183.050 Base-Backbone interact. energy: -1.021 local terms energy: -227.070625 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -52.405 Dist. restrs. and SS energy: 0.372 (S_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: 287 Temperature: 1.150000 Total energy: -681.624821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.624821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.734320 (E_RNA) where: Base-Base interactions energy: -452.169 where: short stacking energy: -198.278 Base-Backbone interact. energy: -0.229 local terms energy: -230.335693 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -60.172 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -525.515540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.515540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.655351 (E_RNA) where: Base-Base interactions energy: -333.055 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.172 local terms energy: -192.427461 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -46.261 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -537.467442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.467442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.050327 (E_RNA) where: Base-Base interactions energy: -346.874 where: short stacking energy: -151.820 Base-Backbone interact. energy: -1.015 local terms energy: -190.161185 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -43.263 Dist. restrs. and SS energy: 0.583 (S_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: 287 Temperature: 1.300000 Total energy: -446.960167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.960167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.591827 (E_RNA) where: Base-Base interactions energy: -286.005 where: short stacking energy: -125.671 Base-Backbone interact. energy: 0.779 local terms energy: -162.366537 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -30.279 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -448.379690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.379690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.272576 (E_RNA) where: Base-Base interactions energy: -276.735 where: short stacking energy: -117.302 Base-Backbone interact. energy: -1.159 local terms energy: -171.378434 where: bonds (distance) C4'-P energy: -40.413 bonds (distance) P-C4' energy: -45.121 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -30.411 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.893 (S_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: 288 Temperature: 0.900000 Total energy: -788.038878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.038878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.164909 (E_RNA) where: Base-Base interactions energy: -531.417 where: short stacking energy: -241.573 Base-Backbone interact. energy: -0.288 local terms energy: -258.460265 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -53.742 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -79.263 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -756.038264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.038264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.157104 (E_RNA) where: Base-Base interactions energy: -494.691 where: short stacking energy: -216.897 Base-Backbone interact. energy: 0.423 local terms energy: -261.889536 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -57.821 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -68.646 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -747.100549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.100549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.627770 (E_RNA) where: Base-Base interactions energy: -507.204 where: short stacking energy: -225.623 Base-Backbone interact. energy: -0.014 local terms energy: -240.410275 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -52.308 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -71.634 Dist. restrs. and SS energy: 0.527 (S_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: 288 Temperature: 1.050000 Total energy: -768.415807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.415807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.510965 (E_RNA) where: Base-Base interactions energy: -521.448 where: short stacking energy: -220.786 Base-Backbone interact. energy: -0.679 local terms energy: -246.384039 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -50.912 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -71.524 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -702.169612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.169612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.276589 (E_RNA) where: Base-Base interactions energy: -464.306 where: short stacking energy: -205.950 Base-Backbone interact. energy: -0.044 local terms energy: -237.926235 where: bonds (distance) C4'-P energy: -43.635 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -28.370 tors. eta vs tors. theta energy: -66.909 Dist. restrs. and SS energy: 0.107 (S_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: 288 Temperature: 1.150000 Total energy: -624.239648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.239648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.351796 (E_RNA) where: Base-Base interactions energy: -406.690 where: short stacking energy: -169.175 Base-Backbone interact. energy: -1.775 local terms energy: -215.886716 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -50.627 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -55.439 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -560.827531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.827531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402026 (E_RNA) where: Base-Base interactions energy: -364.341 where: short stacking energy: -156.624 Base-Backbone interact. energy: 3.446 local terms energy: -200.507038 where: bonds (distance) C4'-P energy: -48.372 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -538.849364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.849364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419544 (E_RNA) where: Base-Base interactions energy: -341.715 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.314 local terms energy: -197.390560 where: bonds (distance) C4'-P energy: -40.554 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.570 (S_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: 288 Temperature: 1.300000 Total energy: -479.415183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.415183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.468627 (E_RNA) where: Base-Base interactions energy: -311.491 where: short stacking energy: -135.787 Base-Backbone interact. energy: 0.466 local terms energy: -168.444545 where: bonds (distance) C4'-P energy: -36.113 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -30.504 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -409.096855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.096855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.286956 (E_RNA) where: Base-Base interactions energy: -247.174 where: short stacking energy: -106.660 Base-Backbone interact. energy: -1.039 local terms energy: -161.074201 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -41.698 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.190 (S_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: 289 Temperature: 0.900000 Total energy: -787.987676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.987676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.095940 (E_RNA) where: Base-Base interactions energy: -522.794 where: short stacking energy: -238.809 Base-Backbone interact. energy: -0.241 local terms energy: -265.061049 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -57.622 flat angles P-C4'-P energy: -37.308 tors. eta vs tors. theta energy: -79.369 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -780.424114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.424114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.747289 (E_RNA) where: Base-Base interactions energy: -511.473 where: short stacking energy: -231.365 Base-Backbone interact. energy: 0.711 local terms energy: -269.985996 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -56.562 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -75.315 Dist. restrs. and SS energy: 0.323 (S_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: 289 Temperature: 1.000000 Total energy: -747.131344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.131344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.661550 (E_RNA) where: Base-Base interactions energy: -511.314 where: short stacking energy: -228.766 Base-Backbone interact. energy: -0.293 local terms energy: -236.053674 where: bonds (distance) C4'-P energy: -36.259 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -68.010 Dist. restrs. and SS energy: 0.530 (S_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: 289 Temperature: 1.050000 Total energy: -742.937806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.937806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.185378 (E_RNA) where: Base-Base interactions energy: -503.014 where: short stacking energy: -203.505 Base-Backbone interact. energy: -0.736 local terms energy: -239.434842 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -75.464 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -694.654906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.654906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.921701 (E_RNA) where: Base-Base interactions energy: -465.021 where: short stacking energy: -213.246 Base-Backbone interact. energy: 2.142 local terms energy: -232.042721 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -69.516 Dist. restrs. and SS energy: 0.267 (S_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: 289 Temperature: 1.150000 Total energy: -618.098100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.098100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.468287 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -175.825 Base-Backbone interact. energy: 0.883 local terms energy: -223.918131 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -46.689 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -59.249 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -533.069206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.069206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.428604 (E_RNA) where: Base-Base interactions energy: -327.399 where: short stacking energy: -145.325 Base-Backbone interact. energy: -1.261 local terms energy: -204.768987 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: 0.359 (S_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: 289 Temperature: 1.250000 Total energy: -494.399722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.399722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.808535 (E_RNA) where: Base-Base interactions energy: -306.909 where: short stacking energy: -138.091 Base-Backbone interact. energy: -0.327 local terms energy: -187.571971 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -37.581 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -490.158137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.158137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.701943 (E_RNA) where: Base-Base interactions energy: -309.136 where: short stacking energy: -136.557 Base-Backbone interact. energy: 1.475 local terms energy: -183.040364 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -402.253058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.253058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.600064 (E_RNA) where: Base-Base interactions energy: -256.206 where: short stacking energy: -117.560 Base-Backbone interact. energy: 1.084 local terms energy: -150.477657 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -773.670458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.670458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.064090 (E_RNA) where: Base-Base interactions energy: -519.201 where: short stacking energy: -234.400 Base-Backbone interact. energy: -0.201 local terms energy: -254.662264 where: bonds (distance) C4'-P energy: -49.940 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -69.840 Dist. restrs. and SS energy: 0.394 (S_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: -779.002786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.002786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.091173 (E_RNA) where: Base-Base interactions energy: -515.283 where: short stacking energy: -229.691 Base-Backbone interact. energy: -0.285 local terms energy: -263.523768 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: 0.088 (S_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: 290 Temperature: 1.000000 Total energy: -731.646938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.646938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.062235 (E_RNA) where: Base-Base interactions energy: -491.790 where: short stacking energy: -205.395 Base-Backbone interact. energy: -0.979 local terms energy: -239.293429 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -36.221 tors. eta vs tors. theta energy: -62.683 Dist. restrs. and SS energy: 0.415 (S_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: 290 Temperature: 1.050000 Total energy: -752.282137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.282137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.690197 (E_RNA) where: Base-Base interactions energy: -497.583 where: short stacking energy: -225.789 Base-Backbone interact. energy: -0.235 local terms energy: -254.872176 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -44.338 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. 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: -712.269076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.269076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.019478 (E_RNA) where: Base-Base interactions energy: -481.193 where: short stacking energy: -207.812 Base-Backbone interact. energy: -0.076 local terms energy: -231.750257 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -39.862 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -68.208 Dist. restrs. and SS energy: 0.750 (S_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: 290 Temperature: 1.150000 Total energy: -633.976384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.976384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.049021 (E_RNA) where: Base-Base interactions energy: -408.445 where: short stacking energy: -184.913 Base-Backbone interact. energy: -0.496 local terms energy: -226.107952 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 1.073 (S_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: 290 Temperature: 1.200000 Total energy: -531.428465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.428465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.612275 (E_RNA) where: Base-Base interactions energy: -343.663 where: short stacking energy: -146.905 Base-Backbone interact. energy: -0.166 local terms energy: -187.783531 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -535.646529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.646529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.043246 (E_RNA) where: Base-Base interactions energy: -357.170 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.175 local terms energy: -178.698404 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -45.772 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -484.006039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.006039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.231542 (E_RNA) where: Base-Base interactions energy: -312.381 where: short stacking energy: -151.205 Base-Backbone interact. energy: -0.963 local terms energy: -170.888059 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -35.862 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -418.777740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.777740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.978890 (E_RNA) where: Base-Base interactions energy: -278.086 where: short stacking energy: -121.278 Base-Backbone interact. energy: 2.149 local terms energy: -143.041370 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -782.059819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.059819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.440570 (E_RNA) where: Base-Base interactions energy: -516.296 where: short stacking energy: -220.354 Base-Backbone interact. energy: -0.048 local terms energy: -266.095993 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -42.120 tors. eta vs tors. theta energy: -71.905 Dist. restrs. and SS energy: 0.381 (S_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: 291 Temperature: 0.950000 Total energy: -785.297663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.297663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.713993 (E_RNA) where: Base-Base interactions energy: -538.183 where: short stacking energy: -241.189 Base-Backbone interact. energy: -0.195 local terms energy: -247.335783 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -50.303 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -77.636 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -762.408206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.408206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.882646 (E_RNA) where: Base-Base interactions energy: -496.102 where: short stacking energy: -216.918 Base-Backbone interact. energy: -0.023 local terms energy: -266.757763 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -52.079 flat angles C4'-P-C4' energy: -52.481 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -78.245 Dist. restrs. and SS energy: 0.474 (S_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: 291 Temperature: 1.050000 Total energy: -733.204843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.204843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.948322 (E_RNA) where: Base-Base interactions energy: -498.803 where: short stacking energy: -218.873 Base-Backbone interact. energy: -0.585 local terms energy: -234.560178 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -69.359 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. 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: -692.891811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.891811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.211982 (E_RNA) where: Base-Base interactions energy: -464.128 where: short stacking energy: -193.768 Base-Backbone interact. energy: 2.235 local terms energy: -231.318885 where: bonds (distance) C4'-P energy: -36.867 bonds (distance) P-C4' energy: -42.054 flat angles C4'-P-C4' energy: -53.104 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 0.320 (S_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: 291 Temperature: 1.150000 Total energy: -549.019951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.019951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.507844 (E_RNA) where: Base-Base interactions energy: -340.859 where: short stacking energy: -164.595 Base-Backbone interact. energy: 0.129 local terms energy: -208.778130 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -29.985 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.488 (S_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: 291 Temperature: 1.200000 Total energy: -626.572450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.572450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.343285 (E_RNA) where: Base-Base interactions energy: -420.739 where: short stacking energy: -183.200 Base-Backbone interact. energy: -0.821 local terms energy: -206.783960 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -46.779 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -532.634309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.634309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.997167 (E_RNA) where: Base-Base interactions energy: -365.200 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.175 local terms energy: -167.622105 where: bonds (distance) C4'-P energy: -32.943 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -46.697 flat angles P-C4'-P energy: -16.175 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -506.893062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.893062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.182653 (E_RNA) where: Base-Base interactions energy: -338.291 where: short stacking energy: -131.329 Base-Backbone interact. energy: 0.074 local terms energy: -168.965699 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -31.383 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -418.392320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.392320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.601656 (E_RNA) where: Base-Base interactions energy: -268.897 where: short stacking energy: -110.217 Base-Backbone interact. energy: -0.255 local terms energy: -149.450027 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.209 (S_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: 292 Temperature: 0.900000 Total energy: -785.349728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.349728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.504401 (E_RNA) where: Base-Base interactions energy: -532.174 where: short stacking energy: -244.018 Base-Backbone interact. energy: -0.326 local terms energy: -253.004303 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -77.345 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -768.212153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.212153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.522160 (E_RNA) where: Base-Base interactions energy: -510.663 where: short stacking energy: -228.443 Base-Backbone interact. energy: -0.223 local terms energy: -257.636300 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -49.401 flat angles C4'-P-C4' energy: -54.477 flat angles P-C4'-P energy: -32.580 tors. eta vs tors. theta energy: -74.050 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -762.198803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.198803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.313494 (E_RNA) where: Base-Base interactions energy: -514.786 where: short stacking energy: -228.216 Base-Backbone interact. energy: -0.127 local terms energy: -247.401027 where: bonds (distance) C4'-P energy: -36.222 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: 0.115 (S_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: 292 Temperature: 1.050000 Total energy: -759.331192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.331192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.626488 (E_RNA) where: Base-Base interactions energy: -517.288 where: short stacking energy: -228.843 Base-Backbone interact. energy: -0.020 local terms energy: -242.318334 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -40.086 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. 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: -689.558670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.558670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.773581 (E_RNA) where: Base-Base interactions energy: -461.232 where: short stacking energy: -198.807 Base-Backbone interact. energy: 0.670 local terms energy: -229.211412 where: bonds (distance) C4'-P energy: -50.399 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -48.167 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -57.479 Dist. restrs. and SS energy: 0.215 (S_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: 292 Temperature: 1.150000 Total energy: -548.675636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.675636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.940492 (E_RNA) where: Base-Base interactions energy: -346.810 where: short stacking energy: -174.097 Base-Backbone interact. energy: -0.410 local terms energy: -202.720697 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -48.229 flat angles P-C4'-P energy: -30.191 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 1.265 (S_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: -630.984865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.984865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.201337 (E_RNA) where: Base-Base interactions energy: -430.767 where: short stacking energy: -189.293 Base-Backbone interact. energy: -0.140 local terms energy: -200.294254 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -518.811089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.159707 (E_RNA) where: Base-Base interactions energy: -330.125 where: short stacking energy: -138.774 Base-Backbone interact. energy: -1.253 local terms energy: -187.782028 where: bonds (distance) C4'-P energy: -46.353 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -498.466173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.466173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005577 (E_RNA) where: Base-Base interactions energy: -318.579 where: short stacking energy: -126.267 Base-Backbone interact. energy: 0.886 local terms energy: -181.312439 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -32.564 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -444.016652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.016652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.337634 (E_RNA) where: Base-Base interactions energy: -290.005 where: short stacking energy: -124.681 Base-Backbone interact. energy: 2.948 local terms energy: -157.280540 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -38.915 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.321 (S_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: 293 Temperature: 0.900000 Total energy: -807.216142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.216142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.539823 (E_RNA) where: Base-Base interactions energy: -542.695 where: short stacking energy: -236.000 Base-Backbone interact. energy: -0.120 local terms energy: -264.725250 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -51.795 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -75.987 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -778.688703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.688703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.976216 (E_RNA) where: Base-Base interactions energy: -518.982 where: short stacking energy: -233.959 Base-Backbone interact. energy: -0.009 local terms energy: -259.985350 where: bonds (distance) C4'-P energy: -48.027 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -39.755 tors. eta vs tors. theta energy: -75.173 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -761.607319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.607319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.931507 (E_RNA) where: Base-Base interactions energy: -508.468 where: short stacking energy: -233.933 Base-Backbone interact. energy: -0.118 local terms energy: -253.345844 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -55.232 flat angles P-C4'-P energy: -36.055 tors. eta vs tors. theta energy: -74.735 Dist. restrs. and SS energy: 0.324 (S_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: 293 Temperature: 1.050000 Total energy: -755.861412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.861412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.066858 (E_RNA) where: Base-Base interactions energy: -525.140 where: short stacking energy: -225.231 Base-Backbone interact. energy: -0.478 local terms energy: -230.448273 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -45.909 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -69.591 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. 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: -691.846092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.846092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.919329 (E_RNA) where: Base-Base interactions energy: -467.324 where: short stacking energy: -202.335 Base-Backbone interact. energy: -0.619 local terms energy: -223.976248 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -57.152 Dist. restrs. and SS energy: 0.073 (S_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: -660.818313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.818313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.213375 (E_RNA) where: Base-Base interactions energy: -452.428 where: short stacking energy: -185.765 Base-Backbone interact. energy: -0.467 local terms energy: -208.318162 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -39.886 flat angles C4'-P-C4' energy: -44.214 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: 0.395 (S_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: 293 Temperature: 1.200000 Total energy: -550.340433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.340433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.766006 (E_RNA) where: Base-Base interactions energy: -350.644 where: short stacking energy: -154.158 Base-Backbone interact. energy: -1.030 local terms energy: -199.091411 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -39.543 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -538.394489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.394489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.125227 (E_RNA) where: Base-Base interactions energy: -364.872 where: short stacking energy: -128.003 Base-Backbone interact. energy: -2.196 local terms energy: -172.057476 where: bonds (distance) C4'-P energy: -36.281 bonds (distance) P-C4' energy: -39.932 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -28.939 tors. eta vs tors. theta energy: -32.720 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -488.590333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.590333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.454855 (E_RNA) where: Base-Base interactions energy: -324.920 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.192 local terms energy: -164.342714 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -420.128600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.128600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.424573 (E_RNA) where: Base-Base interactions energy: -266.715 where: short stacking energy: -108.825 Base-Backbone interact. energy: -1.322 local terms energy: -152.387911 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -35.608 flat angles C4'-P-C4' energy: -38.050 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 0.296 (S_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: 294 Temperature: 0.900000 Total energy: -779.163691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.163691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.224136 (E_RNA) where: Base-Base interactions energy: -536.269 where: short stacking energy: -239.848 Base-Backbone interact. energy: -0.358 local terms energy: -242.596940 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -74.057 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -778.838578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.838578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.347146 (E_RNA) where: Base-Base interactions energy: -516.704 where: short stacking energy: -245.797 Base-Backbone interact. energy: 0.679 local terms energy: -263.321346 where: bonds (distance) C4'-P energy: -50.465 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -70.958 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -780.210555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.210555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.472972 (E_RNA) where: Base-Base interactions energy: -528.285 where: short stacking energy: -223.582 Base-Backbone interact. energy: -0.144 local terms energy: -252.044434 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -75.478 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -730.400917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.400917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.432615 (E_RNA) where: Base-Base interactions energy: -487.734 where: short stacking energy: -208.068 Base-Backbone interact. energy: -0.043 local terms energy: -242.655491 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -46.858 flat angles P-C4'-P energy: -37.633 tors. eta vs tors. theta energy: -73.327 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. 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: -683.605000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.605000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.709016 (E_RNA) where: Base-Base interactions energy: -465.716 where: short stacking energy: -201.267 Base-Backbone interact. energy: -1.417 local terms energy: -216.575884 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -38.222 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -60.389 Dist. restrs. and SS energy: 0.104 (S_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: -687.442596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.442596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.878054 (E_RNA) where: Base-Base interactions energy: -450.860 where: short stacking energy: -178.587 Base-Backbone interact. energy: -0.263 local terms energy: -236.755008 where: bonds (distance) C4'-P energy: -49.736 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -52.886 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -599.703386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.703386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.002026 (E_RNA) where: Base-Base interactions energy: -402.427 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.934 local terms energy: -196.641075 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -44.066 Dist. restrs. and SS energy: 0.299 (S_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: 294 Temperature: 1.250000 Total energy: -530.790807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.790807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910928 (E_RNA) where: Base-Base interactions energy: -343.539 where: short stacking energy: -164.258 Base-Backbone interact. energy: 1.141 local terms energy: -188.513364 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -39.764 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -467.663284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.663284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.635511 (E_RNA) where: Base-Base interactions energy: -294.333 where: short stacking energy: -138.642 Base-Backbone interact. energy: 0.561 local terms energy: -175.863637 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -445.121933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.121933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.358900 (E_RNA) where: Base-Base interactions energy: -291.898 where: short stacking energy: -120.289 Base-Backbone interact. energy: -1.034 local terms energy: -152.426450 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -38.375 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.237 (S_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: 295 Temperature: 0.900000 Total energy: -782.148682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.148682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.207997 (E_RNA) where: Base-Base interactions energy: -535.703 where: short stacking energy: -220.907 Base-Backbone interact. energy: 1.896 local terms energy: -248.401848 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -48.188 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -65.161 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -782.668638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.668638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.773256 (E_RNA) where: Base-Base interactions energy: -519.602 where: short stacking energy: -229.977 Base-Backbone interact. energy: -0.348 local terms energy: -262.822821 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -50.728 flat angles P-C4'-P energy: -39.351 tors. eta vs tors. theta energy: -77.042 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -777.677946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.677946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.814801 (E_RNA) where: Base-Base interactions energy: -533.622 where: short stacking energy: -229.877 Base-Backbone interact. energy: 0.060 local terms energy: -244.252383 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -72.590 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -717.515290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.515290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.655420 (E_RNA) where: Base-Base interactions energy: -486.132 where: short stacking energy: -209.179 Base-Backbone interact. energy: -0.966 local terms energy: -230.557152 where: bonds (distance) C4'-P energy: -41.453 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -708.138064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.138064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.038693 (E_RNA) where: Base-Base interactions energy: -474.735 where: short stacking energy: -223.930 Base-Backbone interact. energy: 0.337 local terms energy: -234.640831 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -36.171 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 0.901 (S_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: 295 Temperature: 1.150000 Total energy: -690.898915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.898915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.216326 (E_RNA) where: Base-Base interactions energy: -493.275 where: short stacking energy: -198.550 Base-Backbone interact. energy: -0.667 local terms energy: -197.274916 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -34.838 flat angles C4'-P-C4' energy: -45.524 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -59.492 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -603.347330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.347330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.809361 (E_RNA) where: Base-Base interactions energy: -404.562 where: short stacking energy: -160.298 Base-Backbone interact. energy: 0.025 local terms energy: -199.272317 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.462 (S_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: 295 Temperature: 1.250000 Total energy: -509.412538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.412538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.183163 (E_RNA) where: Base-Base interactions energy: -309.268 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.299 local terms energy: -200.617093 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -51.894 flat angles C4'-P-C4' energy: -40.143 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -441.255792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.255792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.328229 (E_RNA) where: Base-Base interactions energy: -278.836 where: short stacking energy: -119.963 Base-Backbone interact. energy: 0.338 local terms energy: -162.830425 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -36.174 flat angles C4'-P-C4' energy: -40.263 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -476.107203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.107203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.630825 (E_RNA) where: Base-Base interactions energy: -302.271 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.770 local terms energy: -173.589952 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -40.193 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.524 (S_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: 296 Temperature: 0.900000 Total energy: -781.814982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.814982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.112749 (E_RNA) where: Base-Base interactions energy: -524.566 where: short stacking energy: -228.849 Base-Backbone interact. energy: -0.669 local terms energy: -256.878063 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -43.563 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -42.974 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -753.335090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.335090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.436280 (E_RNA) where: Base-Base interactions energy: -499.984 where: short stacking energy: -212.288 Base-Backbone interact. energy: -0.043 local terms energy: -253.409683 where: bonds (distance) C4'-P energy: -48.578 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -70.964 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -758.076614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.076614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.394674 (E_RNA) where: Base-Base interactions energy: -507.590 where: short stacking energy: -225.962 Base-Backbone interact. energy: -1.011 local terms energy: -249.793517 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -39.050 tors. eta vs tors. theta energy: -71.733 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -696.601026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.601026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.726149 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -194.231 Base-Backbone interact. energy: -0.185 local terms energy: -247.636289 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -51.037 flat angles C4'-P-C4' energy: -53.840 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -64.209 Dist. restrs. and SS energy: 0.125 (S_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: 296 Temperature: 1.100000 Total energy: -695.721399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.721399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.913639 (E_RNA) where: Base-Base interactions energy: -483.624 where: short stacking energy: -186.940 Base-Backbone interact. energy: -0.306 local terms energy: -211.983429 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -28.668 tors. eta vs tors. theta energy: -61.034 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -684.777801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.777801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.885083 (E_RNA) where: Base-Base interactions energy: -456.837 where: short stacking energy: -188.261 Base-Backbone interact. energy: -0.062 local terms energy: -227.986113 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -51.028 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -64.673 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -576.266899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.266899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.555013 (E_RNA) where: Base-Base interactions energy: -389.362 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.397 local terms energy: -186.796395 where: bonds (distance) C4'-P energy: -40.740 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.288 (S_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: 296 Temperature: 1.250000 Total energy: -476.853921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.853921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.486317 (E_RNA) where: Base-Base interactions energy: -312.209 where: short stacking energy: -141.098 Base-Backbone interact. energy: -1.104 local terms energy: -164.172519 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -468.937742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.937742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.351225 (E_RNA) where: Base-Base interactions energy: -298.409 where: short stacking energy: -132.911 Base-Backbone interact. energy: -0.724 local terms energy: -170.218615 where: bonds (distance) C4'-P energy: -33.851 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -33.138 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -443.903032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.903032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.535936 (E_RNA) where: Base-Base interactions energy: -290.432 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.689 local terms energy: -153.415487 where: bonds (distance) C4'-P energy: -40.894 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -40.861 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -26.867 Dist. restrs. and SS energy: 0.633 (S_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: 297 Temperature: 0.900000 Total energy: -788.246465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.246465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.481881 (E_RNA) where: Base-Base interactions energy: -530.907 where: short stacking energy: -243.521 Base-Backbone interact. energy: -1.141 local terms energy: -256.433658 where: bonds (distance) C4'-P energy: -49.433 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -51.259 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -72.830 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -758.682896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.682896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.003008 (E_RNA) where: Base-Base interactions energy: -510.064 where: short stacking energy: -220.158 Base-Backbone interact. energy: -1.133 local terms energy: -247.805377 where: bonds (distance) C4'-P energy: -46.157 bonds (distance) P-C4' energy: -50.395 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -73.532 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -743.859345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.859345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.471448 (E_RNA) where: Base-Base interactions energy: -510.723 where: short stacking energy: -224.254 Base-Backbone interact. energy: -1.403 local terms energy: -232.345489 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -69.194 Dist. restrs. and SS energy: 0.612 (S_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: 297 Temperature: 1.050000 Total energy: -728.602907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.602907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.587876 (E_RNA) where: Base-Base interactions energy: -496.289 where: short stacking energy: -203.596 Base-Backbone interact. energy: -0.093 local terms energy: -235.205425 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -29.576 tors. eta vs tors. theta energy: -63.566 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. 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: -692.575633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.575633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.006106 (E_RNA) where: Base-Base interactions energy: -466.378 where: short stacking energy: -211.546 Base-Backbone interact. energy: -0.100 local terms energy: -226.528557 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -36.525 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -668.131916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.131916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.295694 (E_RNA) where: Base-Base interactions energy: -442.201 where: short stacking energy: -193.732 Base-Backbone interact. energy: -0.135 local terms energy: -225.960129 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -42.680 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -60.335 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -548.888197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.888197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.108799 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -148.647 Base-Backbone interact. energy: -0.403 local terms energy: -189.972934 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -44.773 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -510.533087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.533087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.723245 (E_RNA) where: Base-Base interactions energy: -348.583 where: short stacking energy: -134.614 Base-Backbone interact. energy: -1.792 local terms energy: -160.348272 where: bonds (distance) C4'-P energy: -35.232 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -30.963 Dist. restrs. and SS energy: 0.190 (S_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: 297 Temperature: 1.300000 Total energy: -438.355851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.355851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.729209 (E_RNA) where: Base-Base interactions energy: -261.317 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.325 local terms energy: -179.086515 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -460.156948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.156948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.396963 (E_RNA) where: Base-Base interactions energy: -305.078 where: short stacking energy: -136.573 Base-Backbone interact. energy: 2.157 local terms energy: -157.476017 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -47.594 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -25.592 Dist. restrs. and SS energy: 0.240 (S_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: 298 Temperature: 0.900000 Total energy: -790.106208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.106208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.411555 (E_RNA) where: Base-Base interactions energy: -538.502 where: short stacking energy: -236.705 Base-Backbone interact. energy: -0.390 local terms energy: -251.519346 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -77.830 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -756.385882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.385882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.239015 (E_RNA) where: Base-Base interactions energy: -505.421 where: short stacking energy: -239.345 Base-Backbone interact. energy: -0.630 local terms energy: -251.188248 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -30.640 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -743.521120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.521120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.698393 (E_RNA) where: Base-Base interactions energy: -505.932 where: short stacking energy: -217.047 Base-Backbone interact. energy: -0.297 local terms energy: -237.469109 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -38.092 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: 0.177 (S_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: 298 Temperature: 1.050000 Total energy: -746.873123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.873123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.112681 (E_RNA) where: Base-Base interactions energy: -478.716 where: short stacking energy: -202.808 Base-Backbone interact. energy: -0.247 local terms energy: -268.149789 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -55.397 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -74.371 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -690.248181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.248181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.654696 (E_RNA) where: Base-Base interactions energy: -461.546 where: short stacking energy: -202.551 Base-Backbone interact. energy: 2.117 local terms energy: -231.225925 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -58.712 Dist. restrs. and SS energy: 0.407 (S_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: 298 Temperature: 1.150000 Total energy: -683.403420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.403420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.808645 (E_RNA) where: Base-Base interactions energy: -451.513 where: short stacking energy: -202.759 Base-Backbone interact. energy: 0.167 local terms energy: -232.462672 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -67.090 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -573.145224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.145224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.250214 (E_RNA) where: Base-Base interactions energy: -379.861 where: short stacking energy: -155.582 Base-Backbone interact. energy: -0.928 local terms energy: -192.460819 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -44.229 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -518.407113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.407113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.830383 (E_RNA) where: Base-Base interactions energy: -327.068 where: short stacking energy: -141.731 Base-Backbone interact. energy: -1.400 local terms energy: -190.362594 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -28.883 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.423 (S_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: 298 Temperature: 1.300000 Total energy: -459.440596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.440596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.045812 (E_RNA) where: Base-Base interactions energy: -293.951 where: short stacking energy: -133.750 Base-Backbone interact. energy: 0.086 local terms energy: -166.180323 where: bonds (distance) C4'-P energy: -39.933 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -29.097 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -438.282512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.282512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.433427 (E_RNA) where: Base-Base interactions energy: -282.023 where: short stacking energy: -105.033 Base-Backbone interact. energy: -0.154 local terms energy: -158.256825 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 2.151 (S_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: 299 Temperature: 0.900000 Total energy: -791.827333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.827333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.207248 (E_RNA) where: Base-Base interactions energy: -534.208 where: short stacking energy: -230.944 Base-Backbone interact. energy: -0.115 local terms energy: -257.883869 where: bonds (distance) C4'-P energy: -49.472 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -69.785 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -758.859718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.859718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.015689 (E_RNA) where: Base-Base interactions energy: -507.057 where: short stacking energy: -223.519 Base-Backbone interact. energy: -0.969 local terms energy: -250.989759 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -55.845 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -66.851 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -757.002526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.002526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.264349 (E_RNA) where: Base-Base interactions energy: -512.502 where: short stacking energy: -228.420 Base-Backbone interact. energy: -0.070 local terms energy: -244.692669 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -73.629 Dist. restrs. and SS energy: 0.262 (S_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: 299 Temperature: 1.050000 Total energy: -742.409919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.409919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.568766 (E_RNA) where: Base-Base interactions energy: -503.752 where: short stacking energy: -223.744 Base-Backbone interact. energy: -0.678 local terms energy: -238.138869 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -77.674 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -636.388992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.388992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.425050 (E_RNA) where: Base-Base interactions energy: -420.255 where: short stacking energy: -172.708 Base-Backbone interact. energy: -0.946 local terms energy: -215.224138 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.036 (S_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: 299 Temperature: 1.150000 Total energy: -668.543046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.543046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.859351 (E_RNA) where: Base-Base interactions energy: -456.116 where: short stacking energy: -202.771 Base-Backbone interact. energy: 0.315 local terms energy: -213.058887 where: bonds (distance) C4'-P energy: -37.337 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -557.816670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.816670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.011212 (E_RNA) where: Base-Base interactions energy: -345.409 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.413 local terms energy: -212.188523 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -537.935407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.935407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.147775 (E_RNA) where: Base-Base interactions energy: -337.168 where: short stacking energy: -164.794 Base-Backbone interact. energy: -0.099 local terms energy: -200.881240 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -51.794 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.212 (S_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: 299 Temperature: 1.300000 Total energy: -443.813672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.813672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.174491 (E_RNA) where: Base-Base interactions energy: -274.542 where: short stacking energy: -115.985 Base-Backbone interact. energy: -0.288 local terms energy: -170.345109 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -429.357716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.357716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.704143 (E_RNA) where: Base-Base interactions energy: -271.764 where: short stacking energy: -109.320 Base-Backbone interact. energy: -0.739 local terms energy: -157.201017 where: bonds (distance) C4'-P energy: -36.668 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -780.475660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.475660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.569949 (E_RNA) where: Base-Base interactions energy: -526.316 where: short stacking energy: -232.969 Base-Backbone interact. energy: -0.438 local terms energy: -253.815624 where: bonds (distance) C4'-P energy: -47.783 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -77.219 Dist. restrs. and SS energy: 0.094 (S_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: -768.236988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.236988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.552899 (E_RNA) where: Base-Base interactions energy: -516.140 where: short stacking energy: -232.859 Base-Backbone interact. energy: -0.674 local terms energy: -251.739158 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -74.458 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -764.177945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.177945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.806121 (E_RNA) where: Base-Base interactions energy: -524.433 where: short stacking energy: -221.576 Base-Backbone interact. energy: -0.208 local terms energy: -240.165430 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -75.988 Dist. restrs. and SS energy: 0.628 (S_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: 300 Temperature: 1.050000 Total energy: -728.820778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.820778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.665017 (E_RNA) where: Base-Base interactions energy: -489.764 where: short stacking energy: -210.730 Base-Backbone interact. energy: -0.010 local terms energy: -239.890587 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -50.007 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -66.857 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. 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: -651.197175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.197175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.610096 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -198.702 Base-Backbone interact. energy: -0.398 local terms energy: -215.340991 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -38.343 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -59.476 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -605.581554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.581554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.174427 (E_RNA) where: Base-Base interactions energy: -395.264 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.796 local terms energy: -210.115219 where: bonds (distance) C4'-P energy: -45.258 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -55.435 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -559.801808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.801808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.223121 (E_RNA) where: Base-Base interactions energy: -356.304 where: short stacking energy: -163.096 Base-Backbone interact. energy: 0.651 local terms energy: -204.569283 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -31.107 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -539.714435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.714435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.884813 (E_RNA) where: Base-Base interactions energy: -357.344 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.275 local terms energy: -182.265556 where: bonds (distance) C4'-P energy: -38.370 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -31.657 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -447.766340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.766340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.602622 (E_RNA) where: Base-Base interactions energy: -279.585 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.687 local terms energy: -168.331106 where: bonds (distance) C4'-P energy: -41.176 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -29.207 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.836 (S_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: 300 Temperature: 1.350000 Total energy: -417.891627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.891627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.232378 (E_RNA) where: Base-Base interactions energy: -265.626 where: short stacking energy: -119.082 Base-Backbone interact. energy: -1.001 local terms energy: -157.606034 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -793.232413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.232413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.276203 (E_RNA) where: Base-Base interactions energy: -535.099 where: short stacking energy: -239.674 Base-Backbone interact. energy: -0.041 local terms energy: -258.136180 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -41.907 tors. eta vs tors. theta energy: -75.919 Dist. restrs. and SS energy: 0.044 (S_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: -775.747461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.747461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.945556 (E_RNA) where: Base-Base interactions energy: -522.232 where: short stacking energy: -235.326 Base-Backbone interact. energy: -0.053 local terms energy: -253.660919 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -75.719 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -731.406220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.406220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.439549 (E_RNA) where: Base-Base interactions energy: -497.093 where: short stacking energy: -221.433 Base-Backbone interact. energy: -0.572 local terms energy: -234.774787 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -45.804 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: 1.033 (S_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: 301 Temperature: 1.050000 Total energy: -727.619711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.619711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.652808 (E_RNA) where: Base-Base interactions energy: -484.809 where: short stacking energy: -209.640 Base-Backbone interact. energy: -0.432 local terms energy: -242.410903 where: bonds (distance) C4'-P energy: -39.856 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -72.213 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -671.490822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.490822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.446495 (E_RNA) where: Base-Base interactions energy: -444.840 where: short stacking energy: -185.245 Base-Backbone interact. energy: -0.442 local terms energy: -227.164259 where: bonds (distance) C4'-P energy: -45.158 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -38.652 tors. eta vs tors. theta energy: -56.477 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -661.552614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.552614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.907445 (E_RNA) where: Base-Base interactions energy: -442.762 where: short stacking energy: -178.060 Base-Backbone interact. energy: -1.940 local terms energy: -217.205835 where: bonds (distance) C4'-P energy: -37.577 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -55.454 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -576.225748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.225748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.772947 (E_RNA) where: Base-Base interactions energy: -366.160 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.924 local terms energy: -209.689209 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -42.708 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -528.443655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.443655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718470 (E_RNA) where: Base-Base interactions energy: -362.983 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.237 local terms energy: -167.498593 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -462.088031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.088031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.372542 (E_RNA) where: Base-Base interactions energy: -296.490 where: short stacking energy: -133.950 Base-Backbone interact. energy: -0.312 local terms energy: -165.570495 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.285 (S_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: 301 Temperature: 1.350000 Total energy: -418.846218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.846218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.910392 (E_RNA) where: Base-Base interactions energy: -264.021 where: short stacking energy: -117.689 Base-Backbone interact. energy: 1.072 local terms energy: -156.960742 where: bonds (distance) C4'-P energy: -42.008 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -38.775 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 1.064 (S_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: 302 Temperature: 0.900000 Total energy: -771.144599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.144599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.316686 (E_RNA) where: Base-Base interactions energy: -522.510 where: short stacking energy: -223.887 Base-Backbone interact. energy: -0.601 local terms energy: -248.205793 where: bonds (distance) C4'-P energy: -47.653 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -36.206 tors. eta vs tors. theta energy: -67.393 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -758.546195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.546195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.711695 (E_RNA) where: Base-Base interactions energy: -498.933 where: short stacking energy: -220.182 Base-Backbone interact. energy: -0.284 local terms energy: -259.494620 where: bonds (distance) C4'-P energy: -47.980 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -73.008 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -728.146041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.146041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.323182 (E_RNA) where: Base-Base interactions energy: -506.793 where: short stacking energy: -214.023 Base-Backbone interact. energy: 0.016 local terms energy: -221.545849 where: bonds (distance) C4'-P energy: -43.570 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -45.142 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -63.860 Dist. restrs. and SS energy: 0.177 (S_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: 302 Temperature: 1.050000 Total energy: -712.828018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.828018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.841894 (E_RNA) where: Base-Base interactions energy: -475.597 where: short stacking energy: -198.435 Base-Backbone interact. energy: -0.454 local terms energy: -236.790319 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -50.469 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -32.441 tors. eta vs tors. theta energy: -69.040 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -710.367052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.367052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.634137 (E_RNA) where: Base-Base interactions energy: -474.069 where: short stacking energy: -209.422 Base-Backbone interact. energy: -0.199 local terms energy: -236.367063 where: bonds (distance) C4'-P energy: -40.094 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -67.022 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -645.704860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.704860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.431559 (E_RNA) where: Base-Base interactions energy: -449.770 where: short stacking energy: -181.220 Base-Backbone interact. energy: -0.675 local terms energy: -195.986962 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -571.239224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.239224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.555705 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -163.907 Base-Backbone interact. energy: 0.113 local terms energy: -184.962885 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -520.430052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.253948 (E_RNA) where: Base-Base interactions energy: -344.740 where: short stacking energy: -134.644 Base-Backbone interact. energy: -0.874 local terms energy: -175.639230 where: bonds (distance) C4'-P energy: -43.738 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 0.824 (S_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: 302 Temperature: 1.300000 Total energy: -449.740514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.740514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.078900 (E_RNA) where: Base-Base interactions energy: -286.955 where: short stacking energy: -133.743 Base-Backbone interact. energy: -0.195 local terms energy: -162.928387 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -481.662613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.662613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.931301 (E_RNA) where: Base-Base interactions energy: -308.934 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.430 local terms energy: -172.566777 where: bonds (distance) C4'-P energy: -45.354 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.269 (S_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: 303 Temperature: 0.900000 Total energy: -787.343648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.343648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.423071 (E_RNA) where: Base-Base interactions energy: -536.181 where: short stacking energy: -231.383 Base-Backbone interact. energy: -0.577 local terms energy: -250.665046 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -69.615 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -758.127148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.127148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.441503 (E_RNA) where: Base-Base interactions energy: -503.090 where: short stacking energy: -225.917 Base-Backbone interact. energy: -0.039 local terms energy: -255.313061 where: bonds (distance) C4'-P energy: -50.887 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -56.395 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -72.929 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -754.414780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.414780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.691850 (E_RNA) where: Base-Base interactions energy: -510.494 where: short stacking energy: -219.414 Base-Backbone interact. energy: -1.051 local terms energy: -243.146121 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -68.617 Dist. restrs. and SS energy: 0.277 (S_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: 303 Temperature: 1.050000 Total energy: -730.667514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.667514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.314568 (E_RNA) where: Base-Base interactions energy: -485.368 where: short stacking energy: -209.987 Base-Backbone interact. energy: 2.206 local terms energy: -248.152482 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -45.671 flat angles C4'-P-C4' energy: -56.961 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -60.403 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -644.744349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.744349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.883350 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -190.031 Base-Backbone interact. energy: 0.389 local terms energy: -214.056413 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -48.848 flat angles C4'-P-C4' energy: -41.765 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -52.084 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -602.667818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.667818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.063399 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.723 local terms energy: -192.323079 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -44.651 Dist. restrs. and SS energy: 0.396 (S_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: 303 Temperature: 1.200000 Total energy: -632.210156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.210156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.545973 (E_RNA) where: Base-Base interactions energy: -444.694 where: short stacking energy: -186.656 Base-Backbone interact. energy: -1.317 local terms energy: -186.535044 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -56.155 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -524.159157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.159157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.195154 (E_RNA) where: Base-Base interactions energy: -338.278 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.497 local terms energy: -187.420219 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -41.394 Dist. restrs. and SS energy: 2.036 (S_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: 303 Temperature: 1.300000 Total energy: -434.001991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.001991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.436841 (E_RNA) where: Base-Base interactions energy: -268.493 where: short stacking energy: -105.825 Base-Backbone interact. energy: -0.180 local terms energy: -165.763322 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -436.153092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.153092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.259462 (E_RNA) where: Base-Base interactions energy: -286.881 where: short stacking energy: -123.992 Base-Backbone interact. energy: -1.568 local terms energy: -148.810440 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 1.106 (S_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: -774.786256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.786256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.853471 (E_RNA) where: Base-Base interactions energy: -524.099 where: short stacking energy: -235.656 Base-Backbone interact. energy: -0.825 local terms energy: -249.929661 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -38.862 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -75.872 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -768.632006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.632006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.698936 (E_RNA) where: Base-Base interactions energy: -518.126 where: short stacking energy: -210.869 Base-Backbone interact. energy: -0.297 local terms energy: -250.276172 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -72.748 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -765.264887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.264887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.306998 (E_RNA) where: Base-Base interactions energy: -517.613 where: short stacking energy: -224.233 Base-Backbone interact. energy: 1.014 local terms energy: -248.707905 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -44.380 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -76.810 Dist. restrs. and SS energy: 0.042 (S_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: 304 Temperature: 1.050000 Total energy: -738.485865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.485865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.748940 (E_RNA) where: Base-Base interactions energy: -494.860 where: short stacking energy: -212.410 Base-Backbone interact. energy: -0.291 local terms energy: -243.597086 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -73.324 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -691.061498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.061498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.349541 (E_RNA) where: Base-Base interactions energy: -468.467 where: short stacking energy: -194.521 Base-Backbone interact. energy: 0.623 local terms energy: -227.505478 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -62.628 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -586.043204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.043204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.505833 (E_RNA) where: Base-Base interactions energy: -381.151 where: short stacking energy: -169.732 Base-Backbone interact. energy: 1.038 local terms energy: -206.392560 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -37.828 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.463 (S_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: 304 Temperature: 1.200000 Total energy: -647.408104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.408104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.828313 (E_RNA) where: Base-Base interactions energy: -439.755 where: short stacking energy: -187.510 Base-Backbone interact. energy: -1.159 local terms energy: -206.914334 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -50.367 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -54.005 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -517.231200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.231200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.677606 (E_RNA) where: Base-Base interactions energy: -329.061 where: short stacking energy: -132.447 Base-Backbone interact. energy: -0.020 local terms energy: -188.596158 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -42.648 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.446 (S_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: 304 Temperature: 1.300000 Total energy: -427.279659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.279659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.458926 (E_RNA) where: Base-Base interactions energy: -285.587 where: short stacking energy: -111.706 Base-Backbone interact. energy: 2.492 local terms energy: -144.363529 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -432.007287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.007287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.210506 (E_RNA) where: Base-Base interactions energy: -271.393 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.205 local terms energy: -160.613135 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.203 (S_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: -794.669692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.669692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.810635 (E_RNA) where: Base-Base interactions energy: -533.122 where: short stacking energy: -241.118 Base-Backbone interact. energy: -0.485 local terms energy: -261.202931 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -50.216 flat angles P-C4'-P energy: -40.898 tors. eta vs tors. theta energy: -77.843 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -780.559835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.559835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.731892 (E_RNA) where: Base-Base interactions energy: -520.300 where: short stacking energy: -227.470 Base-Backbone interact. energy: -1.130 local terms energy: -259.301798 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -46.463 flat angles C4'-P-C4' energy: -52.270 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -68.620 Dist. restrs. and SS energy: 0.172 (S_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: 305 Temperature: 1.000000 Total energy: -752.915281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.915281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.984014 (E_RNA) where: Base-Base interactions energy: -518.623 where: short stacking energy: -220.606 Base-Backbone interact. energy: -0.495 local terms energy: -233.866494 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -49.409 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -68.641 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. 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: -699.809990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.809990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.910908 (E_RNA) where: Base-Base interactions energy: -466.756 where: short stacking energy: -196.413 Base-Backbone interact. energy: -0.616 local terms energy: -236.538739 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -47.303 flat angles C4'-P-C4' energy: -50.103 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -60.877 Dist. restrs. and SS energy: 4.101 (S_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: 305 Temperature: 1.100000 Total energy: -714.550414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.550414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.633597 (E_RNA) where: Base-Base interactions energy: -499.321 where: short stacking energy: -205.910 Base-Backbone interact. energy: 0.353 local terms energy: -215.665800 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -669.934118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.934118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.374144 (E_RNA) where: Base-Base interactions energy: -467.480 where: short stacking energy: -208.580 Base-Backbone interact. energy: -0.281 local terms energy: -202.612634 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -60.572 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -565.621172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.621172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.636730 (E_RNA) where: Base-Base interactions energy: -365.943 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.461 local terms energy: -199.232487 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -46.831 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.016 (S_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: 305 Temperature: 1.250000 Total energy: -490.123415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.123415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.569187 (E_RNA) where: Base-Base interactions energy: -310.362 where: short stacking energy: -136.874 Base-Backbone interact. energy: -2.189 local terms energy: -178.017664 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -497.719744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.719744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.951297 (E_RNA) where: Base-Base interactions energy: -316.972 where: short stacking energy: -132.049 Base-Backbone interact. energy: 0.526 local terms energy: -183.504819 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -447.717105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.717105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.893026 (E_RNA) where: Base-Base interactions energy: -275.417 where: short stacking energy: -120.321 Base-Backbone interact. energy: 0.683 local terms energy: -173.158907 where: bonds (distance) C4'-P energy: -39.794 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.176 (S_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: -776.522880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.522880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.727771 (E_RNA) where: Base-Base interactions energy: -519.386 where: short stacking energy: -239.803 Base-Backbone interact. energy: -0.510 local terms energy: -256.832041 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -56.048 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -80.526 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -788.442728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.442728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.572183 (E_RNA) where: Base-Base interactions energy: -527.655 where: short stacking energy: -234.226 Base-Backbone interact. energy: 0.694 local terms energy: -261.611976 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -60.556 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -76.575 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -728.825367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.825367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.086109 (E_RNA) where: Base-Base interactions energy: -487.381 where: short stacking energy: -213.606 Base-Backbone interact. energy: -0.348 local terms energy: -245.357518 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -46.534 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -70.111 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -717.992989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.992989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.438498 (E_RNA) where: Base-Base interactions energy: -488.698 where: short stacking energy: -206.222 Base-Backbone interact. energy: -0.529 local terms energy: -229.211300 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -52.006 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: 0.446 (S_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: 306 Temperature: 1.100000 Total energy: -682.054364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.054364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.799281 (E_RNA) where: Base-Base interactions energy: -452.074 where: short stacking energy: -192.632 Base-Backbone interact. energy: 0.271 local terms energy: -230.996473 where: bonds (distance) C4'-P energy: -43.374 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -48.518 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -655.579697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.579697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.875595 (E_RNA) where: Base-Base interactions energy: -439.402 where: short stacking energy: -195.916 Base-Backbone interact. energy: -0.097 local terms energy: -216.376739 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -55.199 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -548.263931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.018263 (E_RNA) where: Base-Base interactions energy: -373.193 where: short stacking energy: -154.026 Base-Backbone interact. energy: 2.130 local terms energy: -177.955621 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 0.754 (S_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: 306 Temperature: 1.250000 Total energy: -470.013196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.013196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.294916 (E_RNA) where: Base-Base interactions energy: -293.106 where: short stacking energy: -119.057 Base-Backbone interact. energy: -0.934 local terms energy: -176.254011 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -45.509 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -457.293343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.293343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.723719 (E_RNA) where: Base-Base interactions energy: -280.139 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.736 local terms energy: -176.849500 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -42.212 flat angles C4'-P-C4' energy: -36.217 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -467.906915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.906915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.916271 (E_RNA) where: Base-Base interactions energy: -302.328 where: short stacking energy: -122.985 Base-Backbone interact. energy: -0.208 local terms energy: -166.380212 where: bonds (distance) C4'-P energy: -36.141 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -36.964 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 1.009 (S_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: -777.418604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.418604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.803493 (E_RNA) where: Base-Base interactions energy: -525.125 where: short stacking energy: -224.701 Base-Backbone interact. energy: 1.172 local terms energy: -253.851254 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -51.126 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -70.091 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -784.363469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.363469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.494119 (E_RNA) where: Base-Base interactions energy: -533.053 where: short stacking energy: -232.313 Base-Backbone interact. energy: -0.277 local terms energy: -251.163840 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -51.214 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -73.339 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -764.271658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.271658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.411660 (E_RNA) where: Base-Base interactions energy: -522.918 where: short stacking energy: -230.527 Base-Backbone interact. energy: -0.146 local terms energy: -241.347799 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -47.573 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -72.692 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -734.188450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.188450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.606084 (E_RNA) where: Base-Base interactions energy: -488.512 where: short stacking energy: -214.796 Base-Backbone interact. energy: -0.967 local terms energy: -245.127402 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -55.633 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -71.051 Dist. restrs. and SS energy: 0.418 (S_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: 307 Temperature: 1.100000 Total energy: -692.957965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.957965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.133931 (E_RNA) where: Base-Base interactions energy: -479.114 where: short stacking energy: -182.677 Base-Backbone interact. energy: -0.899 local terms energy: -213.120973 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -669.885210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.885210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.356428 (E_RNA) where: Base-Base interactions energy: -454.700 where: short stacking energy: -194.264 Base-Backbone interact. energy: 3.466 local terms energy: -219.122656 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -44.583 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -527.266410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.266410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.622550 (E_RNA) where: Base-Base interactions energy: -341.373 where: short stacking energy: -144.623 Base-Backbone interact. energy: -1.129 local terms energy: -185.120235 where: bonds (distance) C4'-P energy: -37.246 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. 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: -496.630752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.630752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.383187 (E_RNA) where: Base-Base interactions energy: -300.285 where: short stacking energy: -133.954 Base-Backbone interact. energy: 2.077 local terms energy: -199.175280 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -38.550 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: 0.752 (S_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: 307 Temperature: 1.300000 Total energy: -468.735042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.735042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.392082 (E_RNA) where: Base-Base interactions energy: -305.640 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.802 local terms energy: -162.949641 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -31.844 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -448.500158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.500158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.286938 (E_RNA) where: Base-Base interactions energy: -292.964 where: short stacking energy: -125.677 Base-Backbone interact. energy: -0.451 local terms energy: -155.872422 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.787 (S_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: 308 Temperature: 0.900000 Total energy: -794.426294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.426294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.511945 (E_RNA) where: Base-Base interactions energy: -543.707 where: short stacking energy: -233.677 Base-Backbone interact. energy: -0.752 local terms energy: -250.052796 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -52.688 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -788.911453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.911453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.040539 (E_RNA) where: Base-Base interactions energy: -532.002 where: short stacking energy: -228.999 Base-Backbone interact. energy: -0.935 local terms energy: -256.104042 where: bonds (distance) C4'-P energy: -34.605 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -54.635 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -74.430 Dist. restrs. and SS energy: 0.129 (S_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: 308 Temperature: 1.000000 Total energy: -743.386515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.386515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.631444 (E_RNA) where: Base-Base interactions energy: -505.826 where: short stacking energy: -213.174 Base-Backbone interact. energy: -0.709 local terms energy: -237.096063 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -37.227 tors. eta vs tors. theta energy: -67.599 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. 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: -728.219583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.219583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.465365 (E_RNA) where: Base-Base interactions energy: -494.131 where: short stacking energy: -201.057 Base-Backbone interact. energy: -0.926 local terms energy: -233.408547 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -69.909 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -682.338074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.338074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.535562 (E_RNA) where: Base-Base interactions energy: -457.008 where: short stacking energy: -201.567 Base-Backbone interact. energy: 0.660 local terms energy: -226.187759 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -59.588 Dist. restrs. and SS energy: 0.197 (S_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: 308 Temperature: 1.150000 Total energy: -674.875743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.875743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.234328 (E_RNA) where: Base-Base interactions energy: -454.330 where: short stacking energy: -191.500 Base-Backbone interact. energy: -0.320 local terms energy: -220.584494 where: bonds (distance) C4'-P energy: -35.921 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -33.704 tors. eta vs tors. theta energy: -58.508 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -538.119225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.558210 (E_RNA) where: Base-Base interactions energy: -342.589 where: short stacking energy: -156.797 Base-Backbone interact. energy: 2.113 local terms energy: -198.081902 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -486.818464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.818464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.976251 (E_RNA) where: Base-Base interactions energy: -303.366 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.897 local terms energy: -182.713148 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.158 (S_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: 308 Temperature: 1.300000 Total energy: -460.774383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.774383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.620361 (E_RNA) where: Base-Base interactions energy: -296.048 where: short stacking energy: -123.536 Base-Backbone interact. energy: -0.602 local terms energy: -165.969682 where: bonds (distance) C4'-P energy: -36.238 bonds (distance) P-C4' energy: -36.707 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -33.577 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -492.342047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.342047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.469021 (E_RNA) where: Base-Base interactions energy: -318.358 where: short stacking energy: -144.901 Base-Backbone interact. energy: -0.097 local terms energy: -174.014051 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -42.581 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.127 (S_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: 309 Temperature: 0.900000 Total energy: -778.788758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.788758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.907265 (E_RNA) where: Base-Base interactions energy: -513.681 where: short stacking energy: -214.443 Base-Backbone interact. energy: -0.219 local terms energy: -265.007649 where: bonds (distance) C4'-P energy: -50.763 bonds (distance) P-C4' energy: -52.715 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -67.063 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -753.316875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.316875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.872963 (E_RNA) where: Base-Base interactions energy: -504.777 where: short stacking energy: -225.308 Base-Backbone interact. energy: -0.327 local terms energy: -248.768871 where: bonds (distance) C4'-P energy: -40.093 bonds (distance) P-C4' energy: -51.299 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -75.213 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -769.995020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.995020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.340544 (E_RNA) where: Base-Base interactions energy: -527.750 where: short stacking energy: -226.491 Base-Backbone interact. energy: -0.925 local terms energy: -241.665556 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -52.640 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -72.987 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -698.289712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.289712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.676489 (E_RNA) where: Base-Base interactions energy: -473.145 where: short stacking energy: -210.784 Base-Backbone interact. energy: 0.356 local terms energy: -225.888100 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. 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: -715.922727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.922727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.990395 (E_RNA) where: Base-Base interactions energy: -488.958 where: short stacking energy: -210.664 Base-Backbone interact. energy: 0.015 local terms energy: -227.047518 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -44.736 flat angles C4'-P-C4' energy: -53.176 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 0.068 (S_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: 309 Temperature: 1.150000 Total energy: -697.013697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.013697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.397622 (E_RNA) where: Base-Base interactions energy: -485.495 where: short stacking energy: -201.401 Base-Backbone interact. energy: 1.125 local terms energy: -213.027951 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -68.770 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -518.717565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.717565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.926511 (E_RNA) where: Base-Base interactions energy: -335.805 where: short stacking energy: -147.992 Base-Backbone interact. energy: 0.051 local terms energy: -183.171764 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -42.336 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -42.631 Dist. restrs. and SS energy: 0.209 (S_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: 309 Temperature: 1.250000 Total energy: -497.470909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.470909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.008546 (E_RNA) where: Base-Base interactions energy: -309.941 where: short stacking energy: -124.323 Base-Backbone interact. energy: -1.023 local terms energy: -187.044737 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -463.630367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.630367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.807968 (E_RNA) where: Base-Base interactions energy: -303.489 where: short stacking energy: -135.440 Base-Backbone interact. energy: -0.045 local terms energy: -160.274056 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -473.692961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.692961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.923158 (E_RNA) where: Base-Base interactions energy: -300.600 where: short stacking energy: -133.108 Base-Backbone interact. energy: 4.114 local terms energy: -177.436996 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -49.122 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 0.230 (S_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: 310 Temperature: 0.900000 Total energy: -780.147247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.147247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.179613 (E_RNA) where: Base-Base interactions energy: -524.190 where: short stacking energy: -227.622 Base-Backbone interact. energy: -0.092 local terms energy: -255.897509 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -56.994 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -70.546 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -773.136420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.136420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.264233 (E_RNA) where: Base-Base interactions energy: -516.947 where: short stacking energy: -238.270 Base-Backbone interact. energy: 0.691 local terms energy: -257.007743 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -53.537 flat angles P-C4'-P energy: -38.088 tors. eta vs tors. theta energy: -73.815 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -755.584126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.584126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.644426 (E_RNA) where: Base-Base interactions energy: -496.308 where: short stacking energy: -219.198 Base-Backbone interact. energy: -0.138 local terms energy: -260.198844 where: bonds (distance) C4'-P energy: -45.634 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -75.378 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -722.694108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.694108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.768011 (E_RNA) where: Base-Base interactions energy: -480.327 where: short stacking energy: -216.133 Base-Backbone interact. energy: 0.780 local terms energy: -243.221409 where: bonds (distance) C4'-P energy: -38.388 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -57.161 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -67.722 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. 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: -694.996451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.996451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.564671 (E_RNA) where: Base-Base interactions energy: -467.153 where: short stacking energy: -213.721 Base-Backbone interact. energy: -0.205 local terms energy: -228.206495 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -47.620 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: 0.568 (S_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: 310 Temperature: 1.150000 Total energy: -687.831765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.831765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.605183 (E_RNA) where: Base-Base interactions energy: -466.208 where: short stacking energy: -192.690 Base-Backbone interact. energy: 0.026 local terms energy: -222.422946 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: 0.773 (S_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: 310 Temperature: 1.200000 Total energy: -488.112477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.112477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.194567 (E_RNA) where: Base-Base interactions energy: -303.898 where: short stacking energy: -126.511 Base-Backbone interact. energy: 2.552 local terms energy: -186.848020 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -38.562 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -30.012 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -509.918682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.918682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.123262 (E_RNA) where: Base-Base interactions energy: -323.729 where: short stacking energy: -144.756 Base-Backbone interact. energy: 0.720 local terms energy: -187.114087 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -36.874 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -33.397 tors. eta vs tors. theta energy: -35.728 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -493.078368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.078368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.336272 (E_RNA) where: Base-Base interactions energy: -313.382 where: short stacking energy: -136.182 Base-Backbone interact. energy: 1.247 local terms energy: -181.201393 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -38.704 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -463.917254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.917254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.903922 (E_RNA) where: Base-Base interactions energy: -316.020 where: short stacking energy: -129.883 Base-Backbone interact. energy: -1.072 local terms energy: -147.811905 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.987 (S_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: 311 Temperature: 0.900000 Total energy: -778.130927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.130927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.467579 (E_RNA) where: Base-Base interactions energy: -525.762 where: short stacking energy: -242.453 Base-Backbone interact. energy: 0.312 local terms energy: -253.017494 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -33.988 tors. eta vs tors. theta energy: -74.413 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -779.418095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.418095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.675250 (E_RNA) where: Base-Base interactions energy: -530.349 where: short stacking energy: -234.447 Base-Backbone interact. energy: -0.048 local terms energy: -251.278458 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -48.204 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -73.484 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -749.471399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.471399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.715127 (E_RNA) where: Base-Base interactions energy: -507.124 where: short stacking energy: -211.953 Base-Backbone interact. energy: -0.814 local terms energy: -241.776917 where: bonds (distance) C4'-P energy: -44.472 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -45.614 flat angles P-C4'-P energy: -35.916 tors. eta vs tors. theta energy: -71.219 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -701.788826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.788826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.802521 (E_RNA) where: Base-Base interactions energy: -459.484 where: short stacking energy: -191.290 Base-Backbone interact. energy: -0.273 local terms energy: -242.045596 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -689.207727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.207727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.762365 (E_RNA) where: Base-Base interactions energy: -470.005 where: short stacking energy: -193.853 Base-Backbone interact. energy: -0.179 local terms energy: -219.578587 where: bonds (distance) C4'-P energy: -46.033 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -61.560 Dist. restrs. and SS energy: 0.555 (S_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: -680.141600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.141600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.368530 (E_RNA) where: Base-Base interactions energy: -467.752 where: short stacking energy: -189.431 Base-Backbone interact. energy: -0.837 local terms energy: -211.779175 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -60.250 Dist. restrs. and SS energy: 0.227 (S_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: 311 Temperature: 1.200000 Total energy: -498.295180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.508691 (E_RNA) where: Base-Base interactions energy: -318.383 where: short stacking energy: -139.272 Base-Backbone interact. energy: -1.782 local terms energy: -179.342969 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -37.423 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -36.238 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -482.483132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.483132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.415305 (E_RNA) where: Base-Base interactions energy: -299.492 where: short stacking energy: -135.387 Base-Backbone interact. energy: -0.437 local terms energy: -183.487141 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -490.844918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.542451 (E_RNA) where: Base-Base interactions energy: -334.846 where: short stacking energy: -147.006 Base-Backbone interact. energy: -0.700 local terms energy: -155.996823 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -37.432 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -414.534230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.534230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.158217 (E_RNA) where: Base-Base interactions energy: -262.758 where: short stacking energy: -116.069 Base-Backbone interact. energy: -1.726 local terms energy: -150.674227 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -36.878 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -18.330 Dist. restrs. and SS energy: 0.624 (S_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: 312 Temperature: 0.900000 Total energy: -784.627215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.627215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.784595 (E_RNA) where: Base-Base interactions energy: -529.663 where: short stacking energy: -232.692 Base-Backbone interact. energy: -1.011 local terms energy: -254.110349 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -49.033 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -72.031 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -769.202500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.202500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.321173 (E_RNA) where: Base-Base interactions energy: -527.430 where: short stacking energy: -232.700 Base-Backbone interact. energy: -0.061 local terms energy: -245.829301 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -57.293 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -70.414 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -749.813971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.813971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.958326 (E_RNA) where: Base-Base interactions energy: -504.186 where: short stacking energy: -227.631 Base-Backbone interact. energy: -0.261 local terms energy: -245.511498 where: bonds (distance) C4'-P energy: -37.729 bonds (distance) P-C4' energy: -42.388 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -36.471 tors. eta vs tors. theta energy: -75.866 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -698.669490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.669490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.315779 (E_RNA) where: Base-Base interactions energy: -468.182 where: short stacking energy: -206.733 Base-Backbone interact. energy: 1.125 local terms energy: -232.258550 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -52.250 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 0.646 (S_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: 312 Temperature: 1.100000 Total energy: -721.694725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.694725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.986792 (E_RNA) where: Base-Base interactions energy: -494.341 where: short stacking energy: -198.855 Base-Backbone interact. energy: -0.515 local terms energy: -227.131054 where: bonds (distance) C4'-P energy: -38.618 bonds (distance) P-C4' energy: -38.729 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 0.292 (S_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: 312 Temperature: 1.150000 Total energy: -655.780261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.780261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.424239 (E_RNA) where: Base-Base interactions energy: -428.027 where: short stacking energy: -175.585 Base-Backbone interact. energy: -0.268 local terms energy: -228.128959 where: bonds (distance) C4'-P energy: -41.562 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -52.192 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -60.666 Dist. restrs. and SS energy: 0.644 (S_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: 312 Temperature: 1.200000 Total energy: -502.856007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.856007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.256963 (E_RNA) where: Base-Base interactions energy: -327.058 where: short stacking energy: -157.081 Base-Backbone interact. energy: 1.109 local terms energy: -177.307992 where: bonds (distance) C4'-P energy: -39.661 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -474.229920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.229920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.791307 (E_RNA) where: Base-Base interactions energy: -295.237 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.557 local terms energy: -178.996928 where: bonds (distance) C4'-P energy: -32.706 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -30.293 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -456.589789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.589789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.566951 (E_RNA) where: Base-Base interactions energy: -290.576 where: short stacking energy: -122.536 Base-Backbone interact. energy: 0.345 local terms energy: -168.335989 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -46.212 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -464.032978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.032978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.465447 (E_RNA) where: Base-Base interactions energy: -302.106 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.917 local terms energy: -161.442315 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -41.755 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 0.432 (S_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: 313 Temperature: 0.900000 Total energy: -781.602926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.602926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.704714 (E_RNA) where: Base-Base interactions energy: -527.253 where: short stacking energy: -239.233 Base-Backbone interact. energy: -0.512 local terms energy: -253.939588 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -56.706 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -76.270 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -780.953584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.953584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.761832 (E_RNA) where: Base-Base interactions energy: -537.967 where: short stacking energy: -230.388 Base-Backbone interact. energy: -0.441 local terms energy: -247.354088 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -40.598 tors. eta vs tors. theta energy: -71.208 Dist. restrs. and SS energy: 4.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -741.336784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.336784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.632755 (E_RNA) where: Base-Base interactions energy: -500.725 where: short stacking energy: -211.600 Base-Backbone interact. energy: 0.346 local terms energy: -241.253162 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -50.246 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -63.188 Dist. restrs. and SS energy: 0.296 (S_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: 313 Temperature: 1.050000 Total energy: -716.550177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.550177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.895212 (E_RNA) where: Base-Base interactions energy: -486.098 where: short stacking energy: -207.007 Base-Backbone interact. energy: -0.327 local terms energy: -230.469891 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -36.982 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -39.022 tors. eta vs tors. theta energy: -65.573 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -703.889260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.889260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.257859 (E_RNA) where: Base-Base interactions energy: -465.425 where: short stacking energy: -202.704 Base-Backbone interact. energy: -0.392 local terms energy: -238.441116 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -44.761 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: 0.369 (S_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: 313 Temperature: 1.150000 Total energy: -652.344016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.344016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.563571 (E_RNA) where: Base-Base interactions energy: -430.344 where: short stacking energy: -171.210 Base-Backbone interact. energy: -1.606 local terms energy: -220.613536 where: bonds (distance) C4'-P energy: -39.316 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.220 (S_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: 313 Temperature: 1.200000 Total energy: -529.723842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.723842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.196047 (E_RNA) where: Base-Base interactions energy: -344.900 where: short stacking energy: -141.959 Base-Backbone interact. energy: -1.705 local terms energy: -183.591428 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -38.840 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -485.066862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.066862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.431033 (E_RNA) where: Base-Base interactions energy: -303.238 where: short stacking energy: -133.410 Base-Backbone interact. energy: 0.653 local terms energy: -182.846168 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -37.917 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -474.774164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.774164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.336526 (E_RNA) where: Base-Base interactions energy: -295.347 where: short stacking energy: -124.905 Base-Backbone interact. energy: -0.842 local terms energy: -179.147115 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -33.556 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -425.299142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.299142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.910575 (E_RNA) where: Base-Base interactions energy: -282.469 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.117 local terms energy: -145.325096 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -38.586 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 2.611 (S_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: 314 Temperature: 0.900000 Total energy: -785.457116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.457116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.548270 (E_RNA) where: Base-Base interactions energy: -517.261 where: short stacking energy: -238.728 Base-Backbone interact. energy: -1.119 local terms energy: -267.168264 where: bonds (distance) C4'-P energy: -47.999 bonds (distance) P-C4' energy: -50.599 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -775.052662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.052662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.278213 (E_RNA) where: Base-Base interactions energy: -508.818 where: short stacking energy: -222.064 Base-Backbone interact. energy: -0.803 local terms energy: -269.657603 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -41.846 tors. eta vs tors. theta energy: -79.173 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -763.499339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.499339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.053618 (E_RNA) where: Base-Base interactions energy: -507.678 where: short stacking energy: -241.036 Base-Backbone interact. energy: 2.092 local terms energy: -258.467040 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -74.695 Dist. restrs. and SS energy: 0.554 (S_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: 314 Temperature: 1.050000 Total energy: -748.847172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.847172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.975028 (E_RNA) where: Base-Base interactions energy: -500.355 where: short stacking energy: -224.069 Base-Backbone interact. energy: -0.028 local terms energy: -248.591615 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -53.137 flat angles C4'-P-C4' energy: -48.051 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -72.252 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -673.200827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.200827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.059469 (E_RNA) where: Base-Base interactions energy: -457.523 where: short stacking energy: -186.005 Base-Backbone interact. energy: -0.738 local terms energy: -216.797968 where: bonds (distance) C4'-P energy: -36.925 bonds (distance) P-C4' energy: -36.635 flat angles C4'-P-C4' energy: -47.267 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -60.011 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -685.745981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.745981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.800477 (E_RNA) where: Base-Base interactions energy: -458.403 where: short stacking energy: -202.127 Base-Backbone interact. energy: 0.505 local terms energy: -227.902341 where: bonds (distance) C4'-P energy: -37.445 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.054 (S_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: 314 Temperature: 1.200000 Total energy: -518.025691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.025691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.252689 (E_RNA) where: Base-Base interactions energy: -320.388 where: short stacking energy: -147.301 Base-Backbone interact. energy: -0.799 local terms energy: -197.065630 where: bonds (distance) C4'-P energy: -41.130 bonds (distance) P-C4' energy: -36.640 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -40.180 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -489.592413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.592413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.945804 (E_RNA) where: Base-Base interactions energy: -326.427 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.600 local terms energy: -162.918942 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -490.434291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.434291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.754317 (E_RNA) where: Base-Base interactions energy: -323.170 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.231 local terms energy: -167.353727 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -36.918 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -441.631108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.631108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.427488 (E_RNA) where: Base-Base interactions energy: -276.549 where: short stacking energy: -114.850 Base-Backbone interact. energy: -0.606 local terms energy: -165.272285 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 0.796 (S_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: 315 Temperature: 0.900000 Total energy: -790.778202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.778202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.033955 (E_RNA) where: Base-Base interactions energy: -530.100 where: short stacking energy: -242.550 Base-Backbone interact. energy: -0.517 local terms energy: -260.417354 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -50.186 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -79.312 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -773.105935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.105935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.162573 (E_RNA) where: Base-Base interactions energy: -512.233 where: short stacking energy: -219.641 Base-Backbone interact. energy: -0.588 local terms energy: -260.341160 where: bonds (distance) C4'-P energy: -48.292 bonds (distance) P-C4' energy: -44.343 flat angles C4'-P-C4' energy: -54.463 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -78.384 Dist. restrs. and SS energy: 0.057 (S_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: 315 Temperature: 1.000000 Total energy: -757.246237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.246237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.154994 (E_RNA) where: Base-Base interactions energy: -508.494 where: short stacking energy: -226.250 Base-Backbone interact. energy: -0.350 local terms energy: -249.310949 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -37.508 tors. eta vs tors. theta energy: -80.051 Dist. restrs. and SS energy: 0.909 (S_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: 315 Temperature: 1.050000 Total energy: -722.328652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.328652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.671135 (E_RNA) where: Base-Base interactions energy: -473.894 where: short stacking energy: -207.757 Base-Backbone interact. energy: -0.414 local terms energy: -248.362862 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -702.901869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.901869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.456513 (E_RNA) where: Base-Base interactions energy: -471.911 where: short stacking energy: -203.385 Base-Backbone interact. energy: 0.678 local terms energy: -232.223880 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -47.502 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -63.263 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -656.047423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.047423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.448261 (E_RNA) where: Base-Base interactions energy: -447.842 where: short stacking energy: -198.620 Base-Backbone interact. energy: -0.613 local terms energy: -207.993988 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -37.617 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -60.420 Dist. restrs. and SS energy: 0.401 (S_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: 315 Temperature: 1.200000 Total energy: -500.251376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.251376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.729791 (E_RNA) where: Base-Base interactions energy: -325.036 where: short stacking energy: -128.952 Base-Backbone interact. energy: 4.242 local terms energy: -179.935873 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -36.929 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -502.049715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.049715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.751462 (E_RNA) where: Base-Base interactions energy: -321.637 where: short stacking energy: -159.240 Base-Backbone interact. energy: 3.973 local terms energy: -187.087506 where: bonds (distance) C4'-P energy: -38.137 bonds (distance) P-C4' energy: -46.289 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -492.637684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.637684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.066895 (E_RNA) where: Base-Base interactions energy: -321.585 where: short stacking energy: -148.592 Base-Backbone interact. energy: -0.301 local terms energy: -171.181059 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -37.829 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -445.201030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.201030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.518557 (E_RNA) where: Base-Base interactions energy: -303.072 where: short stacking energy: -121.796 Base-Backbone interact. energy: -0.468 local terms energy: -141.978582 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.318 (S_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: 316 Temperature: 0.900000 Total energy: -803.419247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.419247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.502810 (E_RNA) where: Base-Base interactions energy: -531.654 where: short stacking energy: -244.243 Base-Backbone interact. energy: 3.027 local terms energy: -274.875286 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -79.933 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -759.682760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.682760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.756035 (E_RNA) where: Base-Base interactions energy: -514.779 where: short stacking energy: -219.117 Base-Backbone interact. energy: -0.365 local terms energy: -244.612098 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -70.271 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -760.692205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.692205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.035836 (E_RNA) where: Base-Base interactions energy: -519.986 where: short stacking energy: -230.025 Base-Backbone interact. energy: -0.104 local terms energy: -240.945683 where: bonds (distance) C4'-P energy: -40.747 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -49.153 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -75.413 Dist. restrs. and SS energy: 0.344 (S_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: 316 Temperature: 1.050000 Total energy: -734.203626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.203626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.059306 (E_RNA) where: Base-Base interactions energy: -495.582 where: short stacking energy: -209.058 Base-Backbone interact. energy: -1.096 local terms energy: -239.381572 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -54.118 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -69.602 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -697.848024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.848024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.992518 (E_RNA) where: Base-Base interactions energy: -475.010 where: short stacking energy: -202.597 Base-Backbone interact. energy: -0.598 local terms energy: -222.383697 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -63.358 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -626.766813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.766813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.949831 (E_RNA) where: Base-Base interactions energy: -416.516 where: short stacking energy: -160.986 Base-Backbone interact. energy: 0.238 local terms energy: -210.671953 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -49.476 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -520.904255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.904255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.473472 (E_RNA) where: Base-Base interactions energy: -342.978 where: short stacking energy: -159.846 Base-Backbone interact. energy: 0.356 local terms energy: -178.850889 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -41.263 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.569 (S_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: 316 Temperature: 1.250000 Total energy: -478.536091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.536091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.213971 (E_RNA) where: Base-Base interactions energy: -301.976 where: short stacking energy: -125.120 Base-Backbone interact. energy: -0.500 local terms energy: -176.737788 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -464.380086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.380086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.682556 (E_RNA) where: Base-Base interactions energy: -287.780 where: short stacking energy: -129.946 Base-Backbone interact. energy: -0.366 local terms energy: -176.535786 where: bonds (distance) C4'-P energy: -38.319 bonds (distance) P-C4' energy: -37.074 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -435.937378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.937378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.419166 (E_RNA) where: Base-Base interactions energy: -279.658 where: short stacking energy: -103.626 Base-Backbone interact. energy: 1.709 local terms energy: -158.470405 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.482 (S_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: 317 Temperature: 0.900000 Total energy: -785.492512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.492512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.650705 (E_RNA) where: Base-Base interactions energy: -528.249 where: short stacking energy: -237.138 Base-Backbone interact. energy: -0.177 local terms energy: -257.224468 where: bonds (distance) C4'-P energy: -52.453 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -53.714 flat angles P-C4'-P energy: -42.129 tors. eta vs tors. theta energy: -73.229 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -792.881669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.881669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.959754 (E_RNA) where: Base-Base interactions energy: -542.354 where: short stacking energy: -243.611 Base-Backbone interact. energy: -0.211 local terms energy: -250.395024 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -74.658 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -743.676316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.676316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.765924 (E_RNA) where: Base-Base interactions energy: -507.203 where: short stacking energy: -211.227 Base-Backbone interact. energy: -0.566 local terms energy: -235.996620 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -33.726 tors. eta vs tors. theta energy: -71.483 Dist. restrs. and SS energy: 0.090 (S_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: 317 Temperature: 1.050000 Total energy: -753.934281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.934281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.021088 (E_RNA) where: Base-Base interactions energy: -509.247 where: short stacking energy: -234.906 Base-Backbone interact. energy: -0.125 local terms energy: -244.649252 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -47.413 flat angles P-C4'-P energy: -31.545 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -715.166789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.166789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.364881 (E_RNA) where: Base-Base interactions energy: -488.544 where: short stacking energy: -215.699 Base-Backbone interact. energy: 0.362 local terms energy: -227.182319 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -654.166992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.166992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.534230 (E_RNA) where: Base-Base interactions energy: -449.044 where: short stacking energy: -188.279 Base-Backbone interact. energy: -0.482 local terms energy: -205.007707 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -502.848511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.848511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.449761 (E_RNA) where: Base-Base interactions energy: -314.618 where: short stacking energy: -139.199 Base-Backbone interact. energy: -0.474 local terms energy: -188.357278 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.601 (S_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: 317 Temperature: 1.250000 Total energy: -500.113163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.113163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.435191 (E_RNA) where: Base-Base interactions energy: -332.516 where: short stacking energy: -126.903 Base-Backbone interact. energy: -1.144 local terms energy: -166.774460 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -50.359 flat angles C4'-P-C4' energy: -39.924 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -23.714 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -446.126355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.126355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.332400 (E_RNA) where: Base-Base interactions energy: -267.569 where: short stacking energy: -115.310 Base-Backbone interact. energy: 3.285 local terms energy: -182.048724 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -410.769116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.769116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.156652 (E_RNA) where: Base-Base interactions energy: -265.081 where: short stacking energy: -103.499 Base-Backbone interact. energy: -2.144 local terms energy: -143.931503 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -14.204 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -773.135223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.135223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.386722 (E_RNA) where: Base-Base interactions energy: -526.658 where: short stacking energy: -226.540 Base-Backbone interact. energy: -2.509 local terms energy: -244.219518 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -47.184 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -73.447 Dist. restrs. and SS energy: 0.251 (S_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: 318 Temperature: 0.950000 Total energy: -758.976435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.976435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.449027 (E_RNA) where: Base-Base interactions energy: -501.880 where: short stacking energy: -214.476 Base-Backbone interact. energy: 1.692 local terms energy: -259.261190 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -50.216 flat angles C4'-P-C4' energy: -56.066 flat angles P-C4'-P energy: -37.148 tors. eta vs tors. theta energy: -74.333 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -767.963726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.963726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.028543 (E_RNA) where: Base-Base interactions energy: -519.603 where: short stacking energy: -230.658 Base-Backbone interact. energy: -0.017 local terms energy: -248.408343 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -80.127 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -741.938436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.938436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.036178 (E_RNA) where: Base-Base interactions energy: -487.690 where: short stacking energy: -223.117 Base-Backbone interact. energy: 0.336 local terms energy: -254.681983 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -81.550 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -710.680592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.680592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.920713 (E_RNA) where: Base-Base interactions energy: -474.749 where: short stacking energy: -214.720 Base-Backbone interact. energy: -0.735 local terms energy: -235.436147 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -67.629 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -651.207735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.207735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.881969 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -184.995 Base-Backbone interact. energy: 0.191 local terms energy: -222.362490 where: bonds (distance) C4'-P energy: -41.644 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 0.674 (S_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: 318 Temperature: 1.200000 Total energy: -504.384082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.384082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.467477 (E_RNA) where: Base-Base interactions energy: -323.137 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.077 local terms energy: -181.253556 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -42.160 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -31.668 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -483.562203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.562203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.790418 (E_RNA) where: Base-Base interactions energy: -303.784 where: short stacking energy: -121.981 Base-Backbone interact. energy: -1.264 local terms energy: -178.742183 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -442.778555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.778555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.406705 (E_RNA) where: Base-Base interactions energy: -273.402 where: short stacking energy: -115.000 Base-Backbone interact. energy: -0.992 local terms energy: -169.012582 where: bonds (distance) C4'-P energy: -39.631 bonds (distance) P-C4' energy: -37.101 flat angles C4'-P-C4' energy: -38.943 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -447.248129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.248129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.154812 (E_RNA) where: Base-Base interactions energy: -270.776 where: short stacking energy: -117.566 Base-Backbone interact. energy: 1.145 local terms energy: -181.523905 where: bonds (distance) C4'-P energy: -33.002 bonds (distance) P-C4' energy: -47.619 flat angles C4'-P-C4' energy: -36.710 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 3.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -795.938639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.938639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.084078 (E_RNA) where: Base-Base interactions energy: -532.632 where: short stacking energy: -234.418 Base-Backbone interact. energy: -0.436 local terms energy: -263.015661 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -57.085 flat angles P-C4'-P energy: -41.198 tors. eta vs tors. theta energy: -74.408 Dist. restrs. and SS energy: 0.145 (S_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: 319 Temperature: 0.950000 Total energy: -781.274081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.274081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.376784 (E_RNA) where: Base-Base interactions energy: -518.544 where: short stacking energy: -224.087 Base-Backbone interact. energy: -0.509 local terms energy: -262.323515 where: bonds (distance) C4'-P energy: -49.861 bonds (distance) P-C4' energy: -49.344 flat angles C4'-P-C4' energy: -58.826 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -67.606 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -748.767902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.767902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.857220 (E_RNA) where: Base-Base interactions energy: -513.111 where: short stacking energy: -220.073 Base-Backbone interact. energy: -0.917 local terms energy: -234.828716 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. 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: -720.204462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.204462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.426741 (E_RNA) where: Base-Base interactions energy: -476.657 where: short stacking energy: -201.939 Base-Backbone interact. energy: -0.482 local terms energy: -243.288420 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -34.646 tors. eta vs tors. theta energy: -68.325 Dist. restrs. and SS energy: 0.222 (S_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: 319 Temperature: 1.100000 Total energy: -704.272644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.272644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.583848 (E_RNA) where: Base-Base interactions energy: -472.241 where: short stacking energy: -203.091 Base-Backbone interact. energy: 1.755 local terms energy: -234.097964 where: bonds (distance) C4'-P energy: -45.987 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -66.182 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -671.912351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.912351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.233509 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -212.482 Base-Backbone interact. energy: -0.301 local terms energy: -235.652828 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -36.915 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 1.321 (S_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: 319 Temperature: 1.200000 Total energy: -511.981301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.981301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.299631 (E_RNA) where: Base-Base interactions energy: -338.851 where: short stacking energy: -147.701 Base-Backbone interact. energy: 2.077 local terms energy: -175.525671 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -42.122 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -501.135309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.308653 (E_RNA) where: Base-Base interactions energy: -324.411 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.632 local terms energy: -176.265012 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -461.456709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.456709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.055258 (E_RNA) where: Base-Base interactions energy: -303.025 where: short stacking energy: -129.986 Base-Backbone interact. energy: 2.531 local terms energy: -161.561843 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -37.109 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -426.750780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.750780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.972716 (E_RNA) where: Base-Base interactions energy: -259.891 where: short stacking energy: -109.930 Base-Backbone interact. energy: 0.995 local terms energy: -169.077349 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -41.140 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 1.222 (S_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: 320 Temperature: 0.900000 Total energy: -800.225727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.225727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.266990 (E_RNA) where: Base-Base interactions energy: -545.969 where: short stacking energy: -240.499 Base-Backbone interact. energy: -0.330 local terms energy: -253.968606 where: bonds (distance) C4'-P energy: -47.163 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -75.839 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -786.704369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.704369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.858841 (E_RNA) where: Base-Base interactions energy: -520.912 where: short stacking energy: -241.273 Base-Backbone interact. energy: -0.100 local terms energy: -265.845987 where: bonds (distance) C4'-P energy: -38.694 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -56.760 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -78.617 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -740.904579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.904579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.635367 (E_RNA) where: Base-Base interactions energy: -488.882 where: short stacking energy: -202.829 Base-Backbone interact. energy: -2.072 local terms energy: -250.681575 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. 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: -739.915955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.915955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.035728 (E_RNA) where: Base-Base interactions energy: -503.048 where: short stacking energy: -208.000 Base-Backbone interact. energy: -1.508 local terms energy: -235.479023 where: bonds (distance) C4'-P energy: -38.788 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: 0.120 (S_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: 320 Temperature: 1.100000 Total energy: -745.659062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.659062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.946105 (E_RNA) where: Base-Base interactions energy: -497.694 where: short stacking energy: -218.149 Base-Backbone interact. energy: -0.279 local terms energy: -247.972943 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -31.738 tors. eta vs tors. theta energy: -73.316 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -595.745371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.745371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.400997 (E_RNA) where: Base-Base interactions energy: -397.790 where: short stacking energy: -168.318 Base-Backbone interact. energy: 2.225 local terms energy: -200.835174 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -34.100 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.656 (S_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: 320 Temperature: 1.200000 Total energy: -527.614053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.614053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.953629 (E_RNA) where: Base-Base interactions energy: -326.561 where: short stacking energy: -152.030 Base-Backbone interact. energy: 2.160 local terms energy: -203.552419 where: bonds (distance) C4'-P energy: -43.660 bonds (distance) P-C4' energy: -44.399 flat angles C4'-P-C4' energy: -46.317 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -525.420011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.420011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.014288 (E_RNA) where: Base-Base interactions energy: -329.175 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.098 local terms energy: -196.741201 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -53.412 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -489.233296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.233296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.928351 (E_RNA) where: Base-Base interactions energy: -316.422 where: short stacking energy: -137.800 Base-Backbone interact. energy: -0.276 local terms energy: -174.230165 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -420.423248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.423248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.634166 (E_RNA) where: Base-Base interactions energy: -272.238 where: short stacking energy: -92.910 Base-Backbone interact. energy: -1.266 local terms energy: -147.129599 where: bonds (distance) C4'-P energy: -36.948 bonds (distance) P-C4' energy: -36.504 flat angles C4'-P-C4' energy: -43.334 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -8.762 Dist. restrs. and SS energy: 0.211 (S_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: 321 Temperature: 0.900000 Total energy: -785.951776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.951776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.979105 (E_RNA) where: Base-Base interactions energy: -540.242 where: short stacking energy: -251.541 Base-Backbone interact. energy: 1.119 local terms energy: -246.856004 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -51.713 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -75.692 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -782.094915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.094915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.318621 (E_RNA) where: Base-Base interactions energy: -527.109 where: short stacking energy: -234.751 Base-Backbone interact. energy: -0.865 local terms energy: -254.344366 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -50.270 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -76.625 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -757.398977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.398977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.599948 (E_RNA) where: Base-Base interactions energy: -509.064 where: short stacking energy: -214.231 Base-Backbone interact. energy: -0.217 local terms energy: -248.319161 where: bonds (distance) C4'-P energy: -46.347 bonds (distance) P-C4' energy: -47.220 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -66.785 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. 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: -728.520050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.520050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.674957 (E_RNA) where: Base-Base interactions energy: -487.024 where: short stacking energy: -216.995 Base-Backbone interact. energy: 0.227 local terms energy: -241.877180 where: bonds (distance) C4'-P energy: -49.506 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -67.887 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -730.276120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.276120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.357322 (E_RNA) where: Base-Base interactions energy: -487.940 where: short stacking energy: -211.563 Base-Backbone interact. energy: -0.376 local terms energy: -242.041385 where: bonds (distance) C4'-P energy: -35.471 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -588.675608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.675608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.934138 (E_RNA) where: Base-Base interactions energy: -401.088 where: short stacking energy: -163.376 Base-Backbone interact. energy: 0.932 local terms energy: -188.777861 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.259 (S_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: 321 Temperature: 1.200000 Total energy: -509.875884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.875884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.175722 (E_RNA) where: Base-Base interactions energy: -328.372 where: short stacking energy: -144.830 Base-Backbone interact. energy: -0.655 local terms energy: -181.148799 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -34.734 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -41.008 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -510.863228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.863228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.000033 (E_RNA) where: Base-Base interactions energy: -326.336 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.134 local terms energy: -184.530525 where: bonds (distance) C4'-P energy: -36.834 bonds (distance) P-C4' energy: -34.179 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -512.893350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.893350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.641096 (E_RNA) where: Base-Base interactions energy: -324.958 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.491 local terms energy: -188.191909 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -38.006 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -427.784327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.784327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.749411 (E_RNA) where: Base-Base interactions energy: -269.963 where: short stacking energy: -113.122 Base-Backbone interact. energy: -1.018 local terms energy: -157.768228 where: bonds (distance) C4'-P energy: -35.335 bonds (distance) P-C4' energy: -35.695 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -23.192 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -777.553131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.553131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.872680 (E_RNA) where: Base-Base interactions energy: -525.113 where: short stacking energy: -229.600 Base-Backbone interact. energy: -0.012 local terms energy: -252.747663 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -50.914 flat angles C4'-P-C4' energy: -52.156 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -74.640 Dist. restrs. and SS energy: 0.320 (S_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: 322 Temperature: 0.950000 Total energy: -748.441057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.441057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.778556 (E_RNA) where: Base-Base interactions energy: -514.700 where: short stacking energy: -224.295 Base-Backbone interact. energy: -0.179 local terms energy: -233.899029 where: bonds (distance) C4'-P energy: -38.519 bonds (distance) P-C4' energy: -41.823 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -70.557 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -757.123316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.123316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.737799 (E_RNA) where: Base-Base interactions energy: -518.990 where: short stacking energy: -220.468 Base-Backbone interact. energy: -0.431 local terms energy: -238.316949 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -50.671 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -63.269 Dist. restrs. and SS energy: 0.614 (S_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: 322 Temperature: 1.050000 Total energy: -737.903502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.903502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.232495 (E_RNA) where: Base-Base interactions energy: -484.790 where: short stacking energy: -214.910 Base-Backbone interact. energy: -0.190 local terms energy: -254.252230 where: bonds (distance) C4'-P energy: -48.667 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -50.711 flat angles P-C4'-P energy: -40.391 tors. eta vs tors. theta energy: -72.873 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -721.678088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.678088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.802309 (E_RNA) where: Base-Base interactions energy: -483.439 where: short stacking energy: -206.468 Base-Backbone interact. energy: -1.672 local terms energy: -236.691032 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -28.452 tors. eta vs tors. theta energy: -65.088 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -652.667082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.667082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.796218 (E_RNA) where: Base-Base interactions energy: -443.338 where: short stacking energy: -179.123 Base-Backbone interact. energy: 0.492 local terms energy: -209.950722 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -515.487281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.487281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.972758 (E_RNA) where: Base-Base interactions energy: -320.697 where: short stacking energy: -155.939 Base-Backbone interact. energy: 1.237 local terms energy: -196.512411 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -38.242 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.485 (S_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: 322 Temperature: 1.250000 Total energy: -496.916535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.916535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.075187 (E_RNA) where: Base-Base interactions energy: -328.586 where: short stacking energy: -136.388 Base-Backbone interact. energy: 3.749 local terms energy: -175.238518 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -47.092 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -487.666300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.894975 (E_RNA) where: Base-Base interactions energy: -306.194 where: short stacking energy: -137.186 Base-Backbone interact. energy: 0.509 local terms energy: -182.209337 where: bonds (distance) C4'-P energy: -37.524 bonds (distance) P-C4' energy: -34.426 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -37.524 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -446.497455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.497455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.699051 (E_RNA) where: Base-Base interactions energy: -288.641 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.603 local terms energy: -157.454818 where: bonds (distance) C4'-P energy: -32.965 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -28.233 tors. eta vs tors. theta energy: -21.639 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -791.514842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.514842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.835149 (E_RNA) where: Base-Base interactions energy: -538.338 where: short stacking energy: -240.408 Base-Backbone interact. energy: -0.134 local terms energy: -253.363151 where: bonds (distance) C4'-P energy: -49.541 bonds (distance) P-C4' energy: -47.410 flat angles C4'-P-C4' energy: -51.922 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -68.665 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -783.754360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.754360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.978276 (E_RNA) where: Base-Base interactions energy: -528.544 where: short stacking energy: -231.624 Base-Backbone interact. energy: -0.457 local terms energy: -254.977679 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -72.481 Dist. restrs. and SS energy: 0.224 (S_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: -760.575844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.575844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.791777 (E_RNA) where: Base-Base interactions energy: -512.025 where: short stacking energy: -226.347 Base-Backbone interact. energy: -0.005 local terms energy: -248.761752 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -72.342 Dist. restrs. and SS energy: 0.216 (S_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: 323 Temperature: 1.050000 Total energy: -742.169979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.169979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.339944 (E_RNA) where: Base-Base interactions energy: -508.650 where: short stacking energy: -213.896 Base-Backbone interact. energy: -2.023 local terms energy: -231.666640 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -47.994 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -60.766 Dist. restrs. and SS energy: 0.170 (S_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: 323 Temperature: 1.100000 Total energy: -732.215007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.215007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.243695 (E_RNA) where: Base-Base interactions energy: -490.751 where: short stacking energy: -215.424 Base-Backbone interact. energy: -0.218 local terms energy: -241.274811 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -45.591 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -78.226 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -628.050868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.050868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.146531 (E_RNA) where: Base-Base interactions energy: -418.195 where: short stacking energy: -186.176 Base-Backbone interact. energy: -0.860 local terms energy: -210.091049 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -511.763078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.763078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.804145 (E_RNA) where: Base-Base interactions energy: -322.088 where: short stacking energy: -150.713 Base-Backbone interact. energy: -0.046 local terms energy: -190.669822 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -36.148 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 1.041 (S_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: 323 Temperature: 1.250000 Total energy: -531.647251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.647251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.353540 (E_RNA) where: Base-Base interactions energy: -349.360 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.000 local terms energy: -182.992800 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -46.386 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -476.726718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.726718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.851548 (E_RNA) where: Base-Base interactions energy: -312.973 where: short stacking energy: -139.694 Base-Backbone interact. energy: 1.055 local terms energy: -165.933535 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -35.328 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -447.832553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.832553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.203182 (E_RNA) where: Base-Base interactions energy: -297.944 where: short stacking energy: -114.125 Base-Backbone interact. energy: 0.591 local terms energy: -150.850287 where: bonds (distance) C4'-P energy: -36.357 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -790.901823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.901823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.383140 (E_RNA) where: Base-Base interactions energy: -549.347 where: short stacking energy: -239.806 Base-Backbone interact. energy: -0.094 local terms energy: -241.942214 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -38.971 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -72.194 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -766.043576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.043576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.687735 (E_RNA) where: Base-Base interactions energy: -521.639 where: short stacking energy: -239.151 Base-Backbone interact. energy: -0.876 local terms energy: -244.173251 where: bonds (distance) C4'-P energy: -43.788 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -69.752 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -757.228415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.228415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.459235 (E_RNA) where: Base-Base interactions energy: -507.530 where: short stacking energy: -222.131 Base-Backbone interact. energy: 0.024 local terms energy: -249.953435 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -71.258 Dist. restrs. and SS energy: 0.231 (S_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: 324 Temperature: 1.050000 Total energy: -743.178826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.178826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.722794 (E_RNA) where: Base-Base interactions energy: -499.185 where: short stacking energy: -209.435 Base-Backbone interact. energy: -0.139 local terms energy: -244.399239 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -53.833 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -70.635 Dist. restrs. and SS energy: 0.544 (S_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: 324 Temperature: 1.100000 Total energy: -726.608280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.608280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.098313 (E_RNA) where: Base-Base interactions energy: -492.879 where: short stacking energy: -210.010 Base-Backbone interact. energy: -0.137 local terms energy: -234.082471 where: bonds (distance) C4'-P energy: -37.545 bonds (distance) P-C4' energy: -48.928 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -31.571 tors. eta vs tors. theta energy: -64.793 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -629.843134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.843134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.019260 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -178.294 Base-Backbone interact. energy: -0.284 local terms energy: -211.421819 where: bonds (distance) C4'-P energy: -40.123 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -40.217 flat angles P-C4'-P energy: -35.622 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -535.844583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.844583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.534648 (E_RNA) where: Base-Base interactions energy: -366.845 where: short stacking energy: -142.980 Base-Backbone interact. energy: 6.014 local terms energy: -175.703573 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.690 (S_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: 324 Temperature: 1.250000 Total energy: -484.479618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.479618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.603251 (E_RNA) where: Base-Base interactions energy: -296.369 where: short stacking energy: -124.263 Base-Backbone interact. energy: -0.325 local terms energy: -187.909680 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -471.899487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.899487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.203247 (E_RNA) where: Base-Base interactions energy: -283.976 where: short stacking energy: -114.568 Base-Backbone interact. energy: 0.082 local terms energy: -188.308488 where: bonds (distance) C4'-P energy: -35.585 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -33.444 tors. eta vs tors. theta energy: -27.783 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -445.233078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.233078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.914232 (E_RNA) where: Base-Base interactions energy: -282.957 where: short stacking energy: -122.484 Base-Backbone interact. energy: -0.572 local terms energy: -162.385698 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -22.111 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -784.990107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.990107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.533728 (E_RNA) where: Base-Base interactions energy: -524.656 where: short stacking energy: -226.419 Base-Backbone interact. energy: -0.062 local terms energy: -260.816543 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -54.756 flat angles P-C4'-P energy: -36.232 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: 0.544 (S_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: 325 Temperature: 0.950000 Total energy: -772.764801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.764801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.087112 (E_RNA) where: Base-Base interactions energy: -518.809 where: short stacking energy: -221.167 Base-Backbone interact. energy: -0.397 local terms energy: -253.880977 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -40.428 flat angles C4'-P-C4' energy: -52.865 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -72.547 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -765.635064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.635064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.068649 (E_RNA) where: Base-Base interactions energy: -517.439 where: short stacking energy: -226.965 Base-Backbone interact. energy: -0.369 local terms energy: -248.260148 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -53.696 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: 0.434 (S_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: 325 Temperature: 1.050000 Total energy: -728.519755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.519755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.607124 (E_RNA) where: Base-Base interactions energy: -509.941 where: short stacking energy: -211.775 Base-Backbone interact. energy: -0.434 local terms energy: -218.232256 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -45.791 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -65.540 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -722.169831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.169831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.412049 (E_RNA) where: Base-Base interactions energy: -492.080 where: short stacking energy: -227.035 Base-Backbone interact. energy: 0.327 local terms energy: -230.659388 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -72.857 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -657.015127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.015127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.758732 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -193.519 Base-Backbone interact. energy: 0.599 local terms energy: -230.634943 where: bonds (distance) C4'-P energy: -50.923 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -46.419 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -55.491 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -514.632907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.632907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912893 (E_RNA) where: Base-Base interactions energy: -335.772 where: short stacking energy: -145.074 Base-Backbone interact. energy: -0.498 local terms energy: -178.643591 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -518.503179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.503179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.066619 (E_RNA) where: Base-Base interactions energy: -320.089 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.737 local terms energy: -198.240671 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -33.375 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 0.563 (S_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: 325 Temperature: 1.300000 Total energy: -447.730333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.730333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.948527 (E_RNA) where: Base-Base interactions energy: -303.141 where: short stacking energy: -122.595 Base-Backbone interact. energy: -1.497 local terms energy: -143.310115 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -35.206 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -450.048816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.048816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.289790 (E_RNA) where: Base-Base interactions energy: -299.554 where: short stacking energy: -125.993 Base-Backbone interact. energy: 0.222 local terms energy: -150.957494 where: bonds (distance) C4'-P energy: -35.988 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -796.253304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.253304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.260109 (E_RNA) where: Base-Base interactions energy: -521.433 where: short stacking energy: -232.944 Base-Backbone interact. energy: 0.077 local terms energy: -274.903809 where: bonds (distance) C4'-P energy: -48.958 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -57.179 flat angles P-C4'-P energy: -40.962 tors. eta vs tors. theta energy: -76.825 Dist. restrs. and SS energy: 0.007 (S_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: 326 Temperature: 0.950000 Total energy: -756.564321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.564321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.835442 (E_RNA) where: Base-Base interactions energy: -521.174 where: short stacking energy: -231.820 Base-Backbone interact. energy: 0.551 local terms energy: -236.212031 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -38.165 flat angles C4'-P-C4' energy: -52.989 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -69.401 Dist. restrs. and SS energy: 0.271 (S_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: -766.857355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.857355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.157634 (E_RNA) where: Base-Base interactions energy: -517.573 where: short stacking energy: -223.688 Base-Backbone interact. energy: -0.659 local terms energy: -248.925402 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -74.490 Dist. restrs. and SS energy: 0.300 (S_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: 326 Temperature: 1.050000 Total energy: -737.600179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.600179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.160675 (E_RNA) where: Base-Base interactions energy: -491.730 where: short stacking energy: -218.434 Base-Backbone interact. energy: -0.591 local terms energy: -245.839798 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -50.863 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -29.776 tors. eta vs tors. theta energy: -68.637 Dist. restrs. and SS energy: 0.560 (S_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: 326 Temperature: 1.100000 Total energy: -731.546128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.546128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.694746 (E_RNA) where: Base-Base interactions energy: -485.782 where: short stacking energy: -212.825 Base-Backbone interact. energy: -0.635 local terms energy: -245.278017 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -71.363 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -595.399645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.399645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.686102 (E_RNA) where: Base-Base interactions energy: -404.300 where: short stacking energy: -176.153 Base-Backbone interact. energy: 0.377 local terms energy: -191.762911 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -528.459098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.459098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.700525 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -158.362 Base-Backbone interact. energy: 0.906 local terms energy: -187.684354 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -39.036 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -501.374064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.374064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.823680 (E_RNA) where: Base-Base interactions energy: -334.321 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.529 local terms energy: -166.972901 where: bonds (distance) C4'-P energy: -40.110 bonds (distance) P-C4' energy: -37.763 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.450 (S_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: 326 Temperature: 1.300000 Total energy: -452.156945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.156945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.576900 (E_RNA) where: Base-Base interactions energy: -294.041 where: short stacking energy: -128.709 Base-Backbone interact. energy: -0.700 local terms energy: -157.836195 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -38.700 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -455.192756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.192756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.450087 (E_RNA) where: Base-Base interactions energy: -302.197 where: short stacking energy: -126.163 Base-Backbone interact. energy: -0.703 local terms energy: -152.550148 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -791.419778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.419778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.430787 (E_RNA) where: Base-Base interactions energy: -524.875 where: short stacking energy: -226.417 Base-Backbone interact. energy: -0.103 local terms energy: -266.452205 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -53.260 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -76.580 Dist. restrs. and SS energy: 0.011 (S_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: 327 Temperature: 0.950000 Total energy: -763.835117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.835117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.922426 (E_RNA) where: Base-Base interactions energy: -514.681 where: short stacking energy: -211.499 Base-Backbone interact. energy: -0.838 local terms energy: -248.403490 where: bonds (distance) C4'-P energy: -49.064 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -71.803 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -747.346732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.346732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.743797 (E_RNA) where: Base-Base interactions energy: -511.518 where: short stacking energy: -213.747 Base-Backbone interact. energy: -0.467 local terms energy: -235.758944 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -39.743 tors. eta vs tors. theta energy: -73.225 Dist. restrs. and SS energy: 0.397 (S_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: 327 Temperature: 1.050000 Total energy: -758.005077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.005077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.332022 (E_RNA) where: Base-Base interactions energy: -512.484 where: short stacking energy: -232.450 Base-Backbone interact. energy: -0.042 local terms energy: -245.805327 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -78.428 Dist. restrs. and SS energy: 0.327 (S_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: 327 Temperature: 1.100000 Total energy: -701.626265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.626265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.775256 (E_RNA) where: Base-Base interactions energy: -477.725 where: short stacking energy: -202.988 Base-Backbone interact. energy: -0.924 local terms energy: -223.126826 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -63.887 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -639.273050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.273050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.465778 (E_RNA) where: Base-Base interactions energy: -428.269 where: short stacking energy: -192.574 Base-Backbone interact. energy: -0.402 local terms energy: -210.794798 where: bonds (distance) C4'-P energy: -36.952 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -45.999 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -53.051 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -555.984467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.984467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.092904 (E_RNA) where: Base-Base interactions energy: -353.847 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.908 local terms energy: -201.337999 where: bonds (distance) C4'-P energy: -37.916 bonds (distance) P-C4' energy: -52.090 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -510.911837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.911837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.301017 (E_RNA) where: Base-Base interactions energy: -317.489 where: short stacking energy: -140.643 Base-Backbone interact. energy: 0.011 local terms energy: -193.823843 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -48.137 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -30.057 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 0.389 (S_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: 327 Temperature: 1.300000 Total energy: -471.866170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.866170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.099477 (E_RNA) where: Base-Base interactions energy: -298.900 where: short stacking energy: -135.202 Base-Backbone interact. energy: 2.537 local terms energy: -175.737271 where: bonds (distance) C4'-P energy: -41.450 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -466.417590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.417590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.793787 (E_RNA) where: Base-Base interactions energy: -299.237 where: short stacking energy: -125.702 Base-Backbone interact. energy: -0.957 local terms energy: -167.599339 where: bonds (distance) C4'-P energy: -32.604 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -42.735 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -790.520572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.520572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.595292 (E_RNA) where: Base-Base interactions energy: -531.788 where: short stacking energy: -236.489 Base-Backbone interact. energy: -0.483 local terms energy: -258.324112 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -52.231 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -77.708 Dist. restrs. and SS energy: 0.075 (S_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: 328 Temperature: 0.950000 Total energy: -785.023267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.023267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.242070 (E_RNA) where: Base-Base interactions energy: -519.615 where: short stacking energy: -233.472 Base-Backbone interact. energy: -0.154 local terms energy: -265.473146 where: bonds (distance) C4'-P energy: -42.362 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -79.025 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -761.005966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.005966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.216584 (E_RNA) where: Base-Base interactions energy: -513.446 where: short stacking energy: -238.772 Base-Backbone interact. energy: -0.556 local terms energy: -247.214967 where: bonds (distance) C4'-P energy: -44.932 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -50.769 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -78.721 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. 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: -743.201919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.201919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.798759 (E_RNA) where: Base-Base interactions energy: -494.770 where: short stacking energy: -216.729 Base-Backbone interact. energy: -0.822 local terms energy: -248.207100 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -51.581 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: 0.597 (S_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: 328 Temperature: 1.100000 Total energy: -690.859306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.859306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.134005 (E_RNA) where: Base-Base interactions energy: -455.055 where: short stacking energy: -191.851 Base-Backbone interact. energy: -0.048 local terms energy: -236.031227 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -596.750768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.750768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.205748 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -164.485 Base-Backbone interact. energy: 2.773 local terms energy: -194.865334 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.159 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -530.064045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.064045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.495982 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.357 local terms energy: -190.734474 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -37.320 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -515.862372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.862372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.913293 (E_RNA) where: Base-Base interactions energy: -324.565 where: short stacking energy: -142.021 Base-Backbone interact. energy: 1.428 local terms energy: -196.776262 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -41.369 Dist. restrs. and SS energy: 4.051 (S_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: 328 Temperature: 1.300000 Total energy: -486.866569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.866569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.561068 (E_RNA) where: Base-Base interactions energy: -299.177 where: short stacking energy: -129.870 Base-Backbone interact. energy: -0.870 local terms energy: -187.514193 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -38.909 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -488.652337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.652337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.091104 (E_RNA) where: Base-Base interactions energy: -322.875 where: short stacking energy: -136.003 Base-Backbone interact. energy: -0.597 local terms energy: -165.618717 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -801.781318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.781318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.912555 (E_RNA) where: Base-Base interactions energy: -537.479 where: short stacking energy: -254.404 Base-Backbone interact. energy: -0.252 local terms energy: -264.182346 where: bonds (distance) C4'-P energy: -48.832 bonds (distance) P-C4' energy: -49.699 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -79.284 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -779.689867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.689867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.906154 (E_RNA) where: Base-Base interactions energy: -533.643 where: short stacking energy: -246.731 Base-Backbone interact. energy: -0.229 local terms energy: -246.033402 where: bonds (distance) C4'-P energy: -35.723 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -78.271 Dist. restrs. and SS energy: 0.216 (S_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: -780.050613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.050613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.299089 (E_RNA) where: Base-Base interactions energy: -529.305 where: short stacking energy: -236.589 Base-Backbone interact. energy: -0.300 local terms energy: -250.694004 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -53.478 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -76.975 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. 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: -725.561476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.561476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.741967 (E_RNA) where: Base-Base interactions energy: -489.317 where: short stacking energy: -197.080 Base-Backbone interact. energy: -0.789 local terms energy: -235.635594 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -69.101 Dist. restrs. and SS energy: 0.180 (S_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: 329 Temperature: 1.100000 Total energy: -689.084824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.084824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.339616 (E_RNA) where: Base-Base interactions energy: -477.536 where: short stacking energy: -205.038 Base-Backbone interact. energy: -0.322 local terms energy: -211.481732 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -42.656 flat angles C4'-P-C4' energy: -44.339 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -58.303 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -540.038070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.038070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.746310 (E_RNA) where: Base-Base interactions energy: -346.460 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.747 local terms energy: -193.539386 where: bonds (distance) C4'-P energy: -35.450 bonds (distance) P-C4' energy: -42.107 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -567.136589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.303144 (E_RNA) where: Base-Base interactions energy: -372.799 where: short stacking energy: -155.011 Base-Backbone interact. energy: 1.324 local terms energy: -195.828253 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.167 (S_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: 329 Temperature: 1.250000 Total energy: -501.010835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.010835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.457536 (E_RNA) where: Base-Base interactions energy: -324.540 where: short stacking energy: -148.712 Base-Backbone interact. energy: 0.818 local terms energy: -177.735784 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -38.988 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -516.974249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.974249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.450842 (E_RNA) where: Base-Base interactions energy: -331.908 where: short stacking energy: -133.922 Base-Backbone interact. energy: 0.232 local terms energy: -185.775103 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -28.555 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -460.593843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.593843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.827292 (E_RNA) where: Base-Base interactions energy: -280.808 where: short stacking energy: -119.681 Base-Backbone interact. energy: 0.282 local terms energy: -180.300677 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -44.839 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -802.189325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.189325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.430056 (E_RNA) where: Base-Base interactions energy: -541.961 where: short stacking energy: -252.209 Base-Backbone interact. energy: -1.325 local terms energy: -259.143799 where: bonds (distance) C4'-P energy: -47.736 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -51.275 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -77.236 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -780.878818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.878818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.335022 (E_RNA) where: Base-Base interactions energy: -508.978 where: short stacking energy: -238.483 Base-Backbone interact. energy: -0.108 local terms energy: -272.248484 where: bonds (distance) C4'-P energy: -50.983 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -59.114 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -75.842 Dist. restrs. and SS energy: 0.456 (S_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: -770.569096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.569096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.082803 (E_RNA) where: Base-Base interactions energy: -532.116 where: short stacking energy: -226.878 Base-Backbone interact. energy: 1.332 local terms energy: -240.299073 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -43.385 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -79.761 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. 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: -720.794619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.794619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.990019 (E_RNA) where: Base-Base interactions energy: -495.379 where: short stacking energy: -215.081 Base-Backbone interact. energy: -0.913 local terms energy: -224.698136 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -40.002 tors. eta vs tors. theta energy: -63.135 Dist. restrs. and SS energy: 0.195 (S_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: 330 Temperature: 1.100000 Total energy: -670.488806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.488806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.649616 (E_RNA) where: Base-Base interactions energy: -444.694 where: short stacking energy: -195.840 Base-Backbone interact. energy: 1.111 local terms energy: -228.066830 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -46.449 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -541.064752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.064752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.713114 (E_RNA) where: Base-Base interactions energy: -327.965 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.856 local terms energy: -212.892725 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -43.715 flat angles C4'-P-C4' energy: -39.382 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -555.873553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.873553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.539062 (E_RNA) where: Base-Base interactions energy: -378.214 where: short stacking energy: -172.362 Base-Backbone interact. energy: 0.380 local terms energy: -178.705751 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 0.666 (S_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: 330 Temperature: 1.250000 Total energy: -488.401949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.401949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.906125 (E_RNA) where: Base-Base interactions energy: -307.365 where: short stacking energy: -138.792 Base-Backbone interact. energy: -0.109 local terms energy: -181.432363 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -453.325528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.325528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.627537 (E_RNA) where: Base-Base interactions energy: -302.112 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.750 local terms energy: -150.766046 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -23.713 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -456.150015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.150015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.607509 (E_RNA) where: Base-Base interactions energy: -292.074 where: short stacking energy: -135.382 Base-Backbone interact. energy: -1.089 local terms energy: -163.444722 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -798.887695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.887695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.215910 (E_RNA) where: Base-Base interactions energy: -534.115 where: short stacking energy: -248.623 Base-Backbone interact. energy: -0.785 local terms energy: -264.315655 where: bonds (distance) C4'-P energy: -48.324 bonds (distance) P-C4' energy: -49.032 flat angles C4'-P-C4' energy: -54.090 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -79.018 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -784.302059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.302059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.813566 (E_RNA) where: Base-Base interactions energy: -511.231 where: short stacking energy: -224.847 Base-Backbone interact. energy: -0.363 local terms energy: -273.219297 where: bonds (distance) C4'-P energy: -49.346 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -41.524 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 0.512 (S_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: 331 Temperature: 1.000000 Total energy: -773.530772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.530772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.699566 (E_RNA) where: Base-Base interactions energy: -517.445 where: short stacking energy: -222.481 Base-Backbone interact. energy: -0.981 local terms energy: -255.273563 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -78.386 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -721.261079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.261079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.401648 (E_RNA) where: Base-Base interactions energy: -493.248 where: short stacking energy: -212.238 Base-Backbone interact. energy: -0.750 local terms energy: -227.403623 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -52.533 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: 0.141 (S_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: 331 Temperature: 1.100000 Total energy: -714.646111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.646111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.124886 (E_RNA) where: Base-Base interactions energy: -484.861 where: short stacking energy: -205.560 Base-Backbone interact. energy: -0.244 local terms energy: -230.019909 where: bonds (distance) C4'-P energy: -35.252 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -50.360 flat angles P-C4'-P energy: -37.940 tors. eta vs tors. theta energy: -72.976 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -571.725544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.725544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881464 (E_RNA) where: Base-Base interactions energy: -388.008 where: short stacking energy: -183.104 Base-Backbone interact. energy: 1.133 local terms energy: -185.006159 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -517.656481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.656481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.070409 (E_RNA) where: Base-Base interactions energy: -330.885 where: short stacking energy: -154.963 Base-Backbone interact. energy: -2.249 local terms energy: -185.936619 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 1.414 (S_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: 331 Temperature: 1.250000 Total energy: -493.925767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.925767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.679545 (E_RNA) where: Base-Base interactions energy: -320.437 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.786 local terms energy: -173.455863 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -448.319115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.319115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.826633 (E_RNA) where: Base-Base interactions energy: -296.882 where: short stacking energy: -122.024 Base-Backbone interact. energy: 0.158 local terms energy: -152.102981 where: bonds (distance) C4'-P energy: -37.341 bonds (distance) P-C4' energy: -36.156 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -461.809504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.809504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.246364 (E_RNA) where: Base-Base interactions energy: -310.630 where: short stacking energy: -124.926 Base-Backbone interact. energy: 4.921 local terms energy: -156.537486 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -805.163254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.163254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.381169 (E_RNA) where: Base-Base interactions energy: -529.736 where: short stacking energy: -248.885 Base-Backbone interact. energy: -0.693 local terms energy: -274.953125 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -40.310 tors. eta vs tors. theta energy: -83.597 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -784.483957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.483957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.537857 (E_RNA) where: Base-Base interactions energy: -530.277 where: short stacking energy: -247.350 Base-Backbone interact. energy: -0.286 local terms energy: -253.975141 where: bonds (distance) C4'-P energy: -49.174 bonds (distance) P-C4' energy: -48.365 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -75.043 Dist. restrs. and SS energy: 0.054 (S_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: 332 Temperature: 1.000000 Total energy: -761.763064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.763064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.913600 (E_RNA) where: Base-Base interactions energy: -528.456 where: short stacking energy: -226.355 Base-Backbone interact. energy: -0.194 local terms energy: -233.263700 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -32.094 tors. eta vs tors. theta energy: -71.626 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -724.212280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.212280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.691627 (E_RNA) where: Base-Base interactions energy: -487.260 where: short stacking energy: -204.831 Base-Backbone interact. energy: -0.815 local terms energy: -236.617446 where: bonds (distance) C4'-P energy: -44.948 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -67.587 Dist. restrs. and SS energy: 0.479 (S_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: 332 Temperature: 1.100000 Total energy: -723.865326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.865326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.386231 (E_RNA) where: Base-Base interactions energy: -479.237 where: short stacking energy: -218.046 Base-Backbone interact. energy: -0.113 local terms energy: -245.036007 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -579.231518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.290159 (E_RNA) where: Base-Base interactions energy: -368.124 where: short stacking energy: -161.522 Base-Backbone interact. energy: -1.109 local terms energy: -210.056716 where: bonds (distance) C4'-P energy: -39.083 bonds (distance) P-C4' energy: -42.374 flat angles C4'-P-C4' energy: -48.811 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -518.945507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.063326 (E_RNA) where: Base-Base interactions energy: -349.956 where: short stacking energy: -149.498 Base-Backbone interact. energy: 2.430 local terms energy: -171.536916 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.118 (S_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: 332 Temperature: 1.250000 Total energy: -484.881089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.881089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.144799 (E_RNA) where: Base-Base interactions energy: -326.418 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.414 local terms energy: -158.312857 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -494.734632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.734632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.910711 (E_RNA) where: Base-Base interactions energy: -327.058 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.637 local terms energy: -173.215793 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 6.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -468.006750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.006750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.497473 (E_RNA) where: Base-Base interactions energy: -302.350 where: short stacking energy: -131.797 Base-Backbone interact. energy: 2.652 local terms energy: -168.799792 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -779.572316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.572316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.825113 (E_RNA) where: Base-Base interactions energy: -521.194 where: short stacking energy: -232.082 Base-Backbone interact. energy: -2.555 local terms energy: -256.076830 where: bonds (distance) C4'-P energy: -41.674 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: 0.253 (S_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: -777.340225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.340225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.602351 (E_RNA) where: Base-Base interactions energy: -532.436 where: short stacking energy: -236.834 Base-Backbone interact. energy: -0.679 local terms energy: -244.487514 where: bonds (distance) C4'-P energy: -38.004 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -55.028 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -70.274 Dist. restrs. and SS energy: 0.262 (S_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: 333 Temperature: 1.000000 Total energy: -770.746265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.746265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.936289 (E_RNA) where: Base-Base interactions energy: -509.814 where: short stacking energy: -245.720 Base-Backbone interact. energy: -1.107 local terms energy: -260.015801 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -56.956 flat angles P-C4'-P energy: -35.644 tors. eta vs tors. theta energy: -78.215 Dist. restrs. and SS energy: 0.190 (S_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: 333 Temperature: 1.050000 Total energy: -753.787393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.787393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.181891 (E_RNA) where: Base-Base interactions energy: -524.528 where: short stacking energy: -223.055 Base-Backbone interact. energy: 0.361 local terms energy: -230.014979 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -51.402 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -73.117 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -706.016508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.016508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.292171 (E_RNA) where: Base-Base interactions energy: -461.605 where: short stacking energy: -196.615 Base-Backbone interact. energy: -0.316 local terms energy: -244.371569 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -47.786 flat angles C4'-P-C4' energy: -54.939 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -635.904909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.904909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.067472 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -186.384 Base-Backbone interact. energy: -0.539 local terms energy: -223.428119 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -50.135 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -519.518835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.518835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340525 (E_RNA) where: Base-Base interactions energy: -329.542 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.339 local terms energy: -190.459330 where: bonds (distance) C4'-P energy: -38.181 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -40.310 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.822 (S_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: 333 Temperature: 1.250000 Total energy: -507.388592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.388592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.505463 (E_RNA) where: Base-Base interactions energy: -308.258 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.011 local terms energy: -199.236068 where: bonds (distance) C4'-P energy: -41.291 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -447.483102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.483102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.895418 (E_RNA) where: Base-Base interactions energy: -269.038 where: short stacking energy: -99.141 Base-Backbone interact. energy: -1.003 local terms energy: -177.855242 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -37.361 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -455.514446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.514446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.185596 (E_RNA) where: Base-Base interactions energy: -288.871 where: short stacking energy: -128.588 Base-Backbone interact. energy: -1.901 local terms energy: -165.413456 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -37.170 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.671 (S_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: 334 Temperature: 0.900000 Total energy: -812.102195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.102195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.405031 (E_RNA) where: Base-Base interactions energy: -550.455 where: short stacking energy: -243.922 Base-Backbone interact. energy: -0.336 local terms energy: -261.614008 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -78.865 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -774.612544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.612544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.832513 (E_RNA) where: Base-Base interactions energy: -517.693 where: short stacking energy: -239.747 Base-Backbone interact. energy: 0.686 local terms energy: -257.826088 where: bonds (distance) C4'-P energy: -40.244 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -40.252 tors. eta vs tors. theta energy: -73.099 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -753.999239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.999239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.180256 (E_RNA) where: Base-Base interactions energy: -509.871 where: short stacking energy: -221.840 Base-Backbone interact. energy: -0.108 local terms energy: -244.201513 where: bonds (distance) C4'-P energy: -41.630 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -55.326 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -67.978 Dist. restrs. and SS energy: 0.181 (S_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: 334 Temperature: 1.050000 Total energy: -752.701034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.701034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.020918 (E_RNA) where: Base-Base interactions energy: -506.422 where: short stacking energy: -224.047 Base-Backbone interact. energy: -0.529 local terms energy: -246.070445 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -72.157 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -694.543302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.543302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.442785 (E_RNA) where: Base-Base interactions energy: -477.838 where: short stacking energy: -195.721 Base-Backbone interact. energy: 0.065 local terms energy: -217.669387 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -63.357 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -583.652954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.275003 (E_RNA) where: Base-Base interactions energy: -368.985 where: short stacking energy: -176.712 Base-Backbone interact. energy: -0.181 local terms energy: -216.108850 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 1.622 (S_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: 334 Temperature: 1.200000 Total energy: -519.591603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.591603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.755613 (E_RNA) where: Base-Base interactions energy: -327.924 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.644 local terms energy: -191.186981 where: bonds (distance) C4'-P energy: -29.197 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -525.596524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.596524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.716203 (E_RNA) where: Base-Base interactions energy: -334.543 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.541 local terms energy: -190.632428 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -431.265124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.265124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.725581 (E_RNA) where: Base-Base interactions energy: -266.106 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.669 local terms energy: -167.949944 where: bonds (distance) C4'-P energy: -42.182 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -38.854 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -428.104041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.104041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.553037 (E_RNA) where: Base-Base interactions energy: -285.582 where: short stacking energy: -121.497 Base-Backbone interact. energy: -0.632 local terms energy: -143.339039 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -26.902 Dist. restrs. and SS energy: 1.449 (S_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: 335 Temperature: 0.900000 Total energy: -805.750124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.750124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.817778 (E_RNA) where: Base-Base interactions energy: -535.802 where: short stacking energy: -241.173 Base-Backbone interact. energy: -1.011 local terms energy: -269.004606 where: bonds (distance) C4'-P energy: -48.303 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -76.465 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -787.607082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.607082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.065503 (E_RNA) where: Base-Base interactions energy: -529.350 where: short stacking energy: -243.851 Base-Backbone interact. energy: 0.299 local terms energy: -259.014006 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -38.990 flat angles C4'-P-C4' energy: -53.062 flat angles P-C4'-P energy: -39.272 tors. eta vs tors. theta energy: -75.647 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -763.714315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.714315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.963365 (E_RNA) where: Base-Base interactions energy: -504.699 where: short stacking energy: -210.004 Base-Backbone interact. energy: -0.812 local terms energy: -258.452374 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -37.855 tors. eta vs tors. theta energy: -79.206 Dist. restrs. and SS energy: 0.249 (S_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: 335 Temperature: 1.050000 Total energy: -752.867567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.867567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.956965 (E_RNA) where: Base-Base interactions energy: -503.101 where: short stacking energy: -215.828 Base-Backbone interact. energy: -0.969 local terms energy: -248.887434 where: bonds (distance) C4'-P energy: -48.342 bonds (distance) P-C4' energy: -51.065 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -40.251 tors. eta vs tors. theta energy: -66.454 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -703.199810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.199810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.429499 (E_RNA) where: Base-Base interactions energy: -496.947 where: short stacking energy: -205.785 Base-Backbone interact. energy: -0.820 local terms energy: -205.662482 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -46.204 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -587.614220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.614220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.929339 (E_RNA) where: Base-Base interactions energy: -385.225 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.491 local terms energy: -202.212727 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -35.601 flat angles C4'-P-C4' energy: -47.382 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.315 (S_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: 335 Temperature: 1.200000 Total energy: -510.304936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.304936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.460881 (E_RNA) where: Base-Base interactions energy: -347.963 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.322 local terms energy: -162.175437 where: bonds (distance) C4'-P energy: -33.918 bonds (distance) P-C4' energy: -33.172 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -492.717897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.717897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.144386 (E_RNA) where: Base-Base interactions energy: -323.131 where: short stacking energy: -139.980 Base-Backbone interact. energy: -0.736 local terms energy: -169.277015 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -41.152 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -448.622306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.622306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.535937 (E_RNA) where: Base-Base interactions energy: -284.450 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.587 local terms energy: -165.499117 where: bonds (distance) C4'-P energy: -42.421 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -28.751 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -432.999304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.999304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.131962 (E_RNA) where: Base-Base interactions energy: -277.762 where: short stacking energy: -98.388 Base-Backbone interact. energy: -1.732 local terms energy: -153.638324 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -29.528 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.133 (S_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: 336 Temperature: 0.900000 Total energy: -808.106948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.106948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.334425 (E_RNA) where: Base-Base interactions energy: -549.015 where: short stacking energy: -248.596 Base-Backbone interact. energy: -0.054 local terms energy: -259.265307 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -79.352 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -781.557350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.557350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.771449 (E_RNA) where: Base-Base interactions energy: -524.741 where: short stacking energy: -241.365 Base-Backbone interact. energy: 1.075 local terms energy: -258.105817 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -49.573 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -79.990 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -765.609315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.609315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.964209 (E_RNA) where: Base-Base interactions energy: -521.158 where: short stacking energy: -232.178 Base-Backbone interact. energy: -0.340 local terms energy: -244.466222 where: bonds (distance) C4'-P energy: -47.862 bonds (distance) P-C4' energy: -38.051 flat angles C4'-P-C4' energy: -51.669 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -78.246 Dist. restrs. and SS energy: 0.355 (S_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: 336 Temperature: 1.050000 Total energy: -726.339483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.339483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.612097 (E_RNA) where: Base-Base interactions energy: -494.820 where: short stacking energy: -215.403 Base-Backbone interact. energy: -0.188 local terms energy: -231.603719 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -47.052 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -70.011 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -700.683262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.683262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.847204 (E_RNA) where: Base-Base interactions energy: -464.968 where: short stacking energy: -202.140 Base-Backbone interact. energy: -0.422 local terms energy: -235.456804 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -48.451 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -583.084503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.084503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116639 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -178.697 Base-Backbone interact. energy: -0.452 local terms energy: -201.469481 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -46.759 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.032 (S_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: 336 Temperature: 1.200000 Total energy: -515.393876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.393876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.783139 (E_RNA) where: Base-Base interactions energy: -319.039 where: short stacking energy: -145.967 Base-Backbone interact. energy: -0.553 local terms energy: -196.190862 where: bonds (distance) C4'-P energy: -38.032 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -512.692292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.692292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.443948 (E_RNA) where: Base-Base interactions energy: -315.781 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.960 local terms energy: -196.702734 where: bonds (distance) C4'-P energy: -42.413 bonds (distance) P-C4' energy: -38.198 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -436.789046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.789046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.910515 (E_RNA) where: Base-Base interactions energy: -275.288 where: short stacking energy: -116.238 Base-Backbone interact. energy: -0.577 local terms energy: -162.045568 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -39.980 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -465.449071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.449071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.611773 (E_RNA) where: Base-Base interactions energy: -298.360 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.484 local terms energy: -166.767283 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 0.163 (S_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: 337 Temperature: 0.900000 Total energy: -797.901520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.901520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.246310 (E_RNA) where: Base-Base interactions energy: -525.742 where: short stacking energy: -243.207 Base-Backbone interact. energy: -0.643 local terms energy: -271.860737 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -57.318 flat angles P-C4'-P energy: -38.938 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -773.116683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.116683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.280164 (E_RNA) where: Base-Base interactions energy: -530.109 where: short stacking energy: -238.121 Base-Backbone interact. energy: -0.193 local terms energy: -242.978644 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -42.836 flat angles C4'-P-C4' energy: -51.547 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -75.615 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -744.893514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.893514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.063246 (E_RNA) where: Base-Base interactions energy: -504.428 where: short stacking energy: -217.093 Base-Backbone interact. energy: -0.716 local terms energy: -239.919472 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -41.032 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -65.683 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -724.901955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.901955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.541225 (E_RNA) where: Base-Base interactions energy: -476.723 where: short stacking energy: -198.308 Base-Backbone interact. energy: -0.793 local terms energy: -248.024835 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -50.578 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -65.909 Dist. restrs. and SS energy: 0.639 (S_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: 337 Temperature: 1.100000 Total energy: -722.407878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.407878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.448019 (E_RNA) where: Base-Base interactions energy: -486.739 where: short stacking energy: -204.547 Base-Backbone interact. energy: -0.526 local terms energy: -235.183288 where: bonds (distance) C4'-P energy: -46.514 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -30.418 tors. eta vs tors. theta energy: -66.216 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -566.940923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.940923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.615018 (E_RNA) where: Base-Base interactions energy: -368.088 where: short stacking energy: -165.357 Base-Backbone interact. energy: -0.398 local terms energy: -199.128958 where: bonds (distance) C4'-P energy: -39.465 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.674 (S_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: 337 Temperature: 1.200000 Total energy: -521.349845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.349845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.410590 (E_RNA) where: Base-Base interactions energy: -349.595 where: short stacking energy: -154.048 Base-Backbone interact. energy: 0.443 local terms energy: -172.258228 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -519.789875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.789875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.092915 (E_RNA) where: Base-Base interactions energy: -319.375 where: short stacking energy: -139.933 Base-Backbone interact. energy: -0.086 local terms energy: -200.631390 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -444.084212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.084212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.523512 (E_RNA) where: Base-Base interactions energy: -284.575 where: short stacking energy: -120.878 Base-Backbone interact. energy: -0.446 local terms energy: -159.502089 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -466.137829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.137829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.578778 (E_RNA) where: Base-Base interactions energy: -305.706 where: short stacking energy: -139.465 Base-Backbone interact. energy: 0.336 local terms energy: -161.208725 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -37.873 flat angles C4'-P-C4' energy: -42.243 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -31.519 Dist. restrs. and SS energy: 0.441 (S_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: 338 Temperature: 0.900000 Total energy: -790.583832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.583832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.976295 (E_RNA) where: Base-Base interactions energy: -533.141 where: short stacking energy: -240.881 Base-Backbone interact. energy: -0.132 local terms energy: -257.702729 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -52.568 flat angles C4'-P-C4' energy: -51.860 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -778.798735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.798735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.918040 (E_RNA) where: Base-Base interactions energy: -519.008 where: short stacking energy: -219.318 Base-Backbone interact. energy: -0.938 local terms energy: -258.971584 where: bonds (distance) C4'-P energy: -48.197 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -52.507 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -75.835 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -707.685496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.685496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.912713 (E_RNA) where: Base-Base interactions energy: -473.549 where: short stacking energy: -208.591 Base-Backbone interact. energy: -0.755 local terms energy: -233.608673 where: bonds (distance) C4'-P energy: -49.798 bonds (distance) P-C4' energy: -38.057 flat angles C4'-P-C4' energy: -54.504 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 0.227 (S_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: 338 Temperature: 1.050000 Total energy: -737.597056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.597056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.731505 (E_RNA) where: Base-Base interactions energy: -501.304 where: short stacking energy: -219.641 Base-Backbone interact. energy: 0.083 local terms energy: -237.510937 where: bonds (distance) C4'-P energy: -52.499 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -69.303 Dist. restrs. and SS energy: 1.134 (S_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: 338 Temperature: 1.100000 Total energy: -714.292213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.292213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.606774 (E_RNA) where: Base-Base interactions energy: -474.966 where: short stacking energy: -202.749 Base-Backbone interact. energy: -0.470 local terms energy: -239.170599 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -67.538 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -561.583807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.583807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.790534 (E_RNA) where: Base-Base interactions energy: -358.180 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.544 local terms energy: -203.065942 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -48.119 flat angles C4'-P-C4' energy: -52.610 flat angles P-C4'-P energy: -39.683 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -516.143958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.143958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.406098 (E_RNA) where: Base-Base interactions energy: -312.663 where: short stacking energy: -119.405 Base-Backbone interact. energy: -1.064 local terms energy: -202.679484 where: bonds (distance) C4'-P energy: -53.687 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -34.759 Dist. restrs. and SS energy: 0.262 (S_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: 338 Temperature: 1.250000 Total energy: -507.369995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.369995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.799140 (E_RNA) where: Base-Base interactions energy: -322.472 where: short stacking energy: -157.499 Base-Backbone interact. energy: 0.929 local terms energy: -186.256105 where: bonds (distance) C4'-P energy: -37.809 bonds (distance) P-C4' energy: -36.911 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -29.036 tors. eta vs tors. theta energy: -36.736 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -452.010673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.010673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.225856 (E_RNA) where: Base-Base interactions energy: -292.143 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.563 local terms energy: -159.519570 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -408.013824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.013824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.336895 (E_RNA) where: Base-Base interactions energy: -255.260 where: short stacking energy: -99.762 Base-Backbone interact. energy: 1.334 local terms energy: -154.410796 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -44.410 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.323 (S_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: 339 Temperature: 0.900000 Total energy: -792.428204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.428204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.809411 (E_RNA) where: Base-Base interactions energy: -522.615 where: short stacking energy: -246.585 Base-Backbone interact. energy: -0.318 local terms energy: -269.875636 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -55.472 flat angles P-C4'-P energy: -41.491 tors. eta vs tors. theta energy: -79.527 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -767.868053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.868053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.185139 (E_RNA) where: Base-Base interactions energy: -519.083 where: short stacking energy: -240.488 Base-Backbone interact. energy: -0.169 local terms energy: -248.933772 where: bonds (distance) C4'-P energy: -45.953 bonds (distance) P-C4' energy: -41.019 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -34.818 tors. eta vs tors. theta energy: -78.542 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -752.313279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.313279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.626968 (E_RNA) where: Base-Base interactions energy: -506.614 where: short stacking energy: -208.887 Base-Backbone interact. energy: -1.091 local terms energy: -244.921968 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -47.023 flat angles C4'-P-C4' energy: -57.809 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -61.836 Dist. restrs. and SS energy: 0.314 (S_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: 339 Temperature: 1.050000 Total energy: -720.470142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.470142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.548546 (E_RNA) where: Base-Base interactions energy: -497.437 where: short stacking energy: -216.016 Base-Backbone interact. energy: -0.256 local terms energy: -222.855779 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -68.702 Dist. restrs. and SS energy: 0.078 (S_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: 339 Temperature: 1.100000 Total energy: -727.361940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.361940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.704860 (E_RNA) where: Base-Base interactions energy: -490.689 where: short stacking energy: -210.815 Base-Backbone interact. energy: -0.233 local terms energy: -236.782841 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -64.153 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -540.639601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.639601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.238317 (E_RNA) where: Base-Base interactions energy: -359.775 where: short stacking energy: -146.096 Base-Backbone interact. energy: -0.827 local terms energy: -180.636592 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -528.843268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.193702 (E_RNA) where: Base-Base interactions energy: -347.627 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.895 local terms energy: -180.671849 where: bonds (distance) C4'-P energy: -33.964 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.350 (S_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: 339 Temperature: 1.250000 Total energy: -506.942581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.942581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.172262 (E_RNA) where: Base-Base interactions energy: -336.846 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.347 local terms energy: -169.979266 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -450.726145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.726145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.018500 (E_RNA) where: Base-Base interactions energy: -282.914 where: short stacking energy: -121.370 Base-Backbone interact. energy: -1.496 local terms energy: -166.609071 where: bonds (distance) C4'-P energy: -36.012 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -417.565183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.565183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.744099 (E_RNA) where: Base-Base interactions energy: -263.918 where: short stacking energy: -110.575 Base-Backbone interact. energy: 0.605 local terms energy: -154.431016 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -27.957 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.179 (S_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: 340 Temperature: 0.900000 Total energy: -811.858096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.858096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.185928 (E_RNA) where: Base-Base interactions energy: -538.418 where: short stacking energy: -249.740 Base-Backbone interact. energy: -0.235 local terms energy: -273.532156 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -52.404 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -80.195 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -781.838661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.838661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.975917 (E_RNA) where: Base-Base interactions energy: -528.312 where: short stacking energy: -230.613 Base-Backbone interact. energy: -0.045 local terms energy: -253.618688 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -37.779 tors. eta vs tors. theta energy: -77.047 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -755.625528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.625528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.784749 (E_RNA) where: Base-Base interactions energy: -516.848 where: short stacking energy: -231.273 Base-Backbone interact. energy: -0.686 local terms energy: -238.250743 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -51.008 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -68.269 Dist. restrs. and SS energy: 0.159 (S_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: 340 Temperature: 1.050000 Total energy: -693.799733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.799733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.347997 (E_RNA) where: Base-Base interactions energy: -467.496 where: short stacking energy: -197.876 Base-Backbone interact. energy: -0.418 local terms energy: -226.434161 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -50.770 flat angles P-C4'-P energy: -36.454 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 0.548 (S_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: 340 Temperature: 1.100000 Total energy: -707.137475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.137475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.152683 (E_RNA) where: Base-Base interactions energy: -468.005 where: short stacking energy: -201.181 Base-Backbone interact. energy: 0.333 local terms energy: -239.480888 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -62.985 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -565.675804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.675804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838055 (E_RNA) where: Base-Base interactions energy: -384.141 where: short stacking energy: -145.787 Base-Backbone interact. energy: 0.164 local terms energy: -181.860947 where: bonds (distance) C4'-P energy: -33.316 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.162 (S_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: 340 Temperature: 1.200000 Total energy: -564.817827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.817827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.117369 (E_RNA) where: Base-Base interactions energy: -377.681 where: short stacking energy: -175.506 Base-Backbone interact. energy: -0.636 local terms energy: -186.800223 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -37.568 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -506.451169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.451169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.882646 (E_RNA) where: Base-Base interactions energy: -325.744 where: short stacking energy: -129.876 Base-Backbone interact. energy: -0.545 local terms energy: -180.594043 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -408.143809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.143809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.014236 (E_RNA) where: Base-Base interactions energy: -269.499 where: short stacking energy: -109.169 Base-Backbone interact. energy: 0.653 local terms energy: -140.168104 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -39.992 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -18.284 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -419.757419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.757419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.177727 (E_RNA) where: Base-Base interactions energy: -267.691 where: short stacking energy: -105.319 Base-Backbone interact. energy: 2.413 local terms energy: -154.898867 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -40.009 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.420 (S_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: 341 Temperature: 0.900000 Total energy: -793.896498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.896498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.278415 (E_RNA) where: Base-Base interactions energy: -534.517 where: short stacking energy: -240.558 Base-Backbone interact. energy: -0.079 local terms energy: -259.682748 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -48.146 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -73.175 Dist. restrs. and SS energy: 0.382 (S_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: 341 Temperature: 0.950000 Total energy: -753.945832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.945832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.115879 (E_RNA) where: Base-Base interactions energy: -492.174 where: short stacking energy: -210.121 Base-Backbone interact. energy: -0.255 local terms energy: -261.687215 where: bonds (distance) C4'-P energy: -51.568 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -756.630251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.630251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.009305 (E_RNA) where: Base-Base interactions energy: -515.819 where: short stacking energy: -224.713 Base-Backbone interact. energy: -0.173 local terms energy: -241.016927 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -57.289 flat angles P-C4'-P energy: -42.686 tors. eta vs tors. theta energy: -65.283 Dist. restrs. and SS energy: 0.379 (S_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: 341 Temperature: 1.050000 Total energy: -728.144938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.144938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.718526 (E_RNA) where: Base-Base interactions energy: -489.665 where: short stacking energy: -213.520 Base-Backbone interact. energy: -0.720 local terms energy: -238.333841 where: bonds (distance) C4'-P energy: -50.242 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -69.062 Dist. restrs. and SS energy: 0.574 (S_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: 341 Temperature: 1.100000 Total energy: -665.283803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.283803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.793217 (E_RNA) where: Base-Base interactions energy: -439.983 where: short stacking energy: -196.941 Base-Backbone interact. energy: 0.401 local terms energy: -226.210455 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -572.987418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.987418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.081201 (E_RNA) where: Base-Base interactions energy: -385.334 where: short stacking energy: -156.741 Base-Backbone interact. energy: 1.184 local terms energy: -188.931336 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.094 (S_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: 341 Temperature: 1.200000 Total energy: -534.323598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.323598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.594743 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -171.622 Base-Backbone interact. energy: -1.463 local terms energy: -185.150075 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -495.792578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.792578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.035645 (E_RNA) where: Base-Base interactions energy: -297.983 where: short stacking energy: -134.127 Base-Backbone interact. energy: -1.214 local terms energy: -197.838830 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -410.443539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.443539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.098593 (E_RNA) where: Base-Base interactions energy: -265.400 where: short stacking energy: -125.261 Base-Backbone interact. energy: 0.058 local terms energy: -145.756331 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -34.759 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -482.515794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.515794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.994613 (E_RNA) where: Base-Base interactions energy: -284.305 where: short stacking energy: -124.212 Base-Backbone interact. energy: 0.751 local terms energy: -199.439855 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -775.193528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.193528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.466683 (E_RNA) where: Base-Base interactions energy: -509.331 where: short stacking energy: -219.283 Base-Backbone interact. energy: -1.025 local terms energy: -265.110565 where: bonds (distance) C4'-P energy: -50.709 bonds (distance) P-C4' energy: -46.405 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -40.732 tors. eta vs tors. theta energy: -74.941 Dist. restrs. and SS energy: 0.273 (S_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: 342 Temperature: 0.950000 Total energy: -783.233773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.233773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.322846 (E_RNA) where: Base-Base interactions energy: -519.466 where: short stacking energy: -224.744 Base-Backbone interact. energy: -0.034 local terms energy: -263.821951 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -54.063 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -77.148 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -739.635585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.635585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.890293 (E_RNA) where: Base-Base interactions energy: -514.674 where: short stacking energy: -230.262 Base-Backbone interact. energy: -0.424 local terms energy: -224.792430 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: 0.255 (S_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: 342 Temperature: 1.050000 Total energy: -756.207462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.207462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.760237 (E_RNA) where: Base-Base interactions energy: -501.836 where: short stacking energy: -214.824 Base-Backbone interact. energy: -0.085 local terms energy: -254.839608 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -55.115 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -68.334 Dist. restrs. and SS energy: 0.553 (S_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: 342 Temperature: 1.100000 Total energy: -683.355076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.355076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.911865 (E_RNA) where: Base-Base interactions energy: -454.749 where: short stacking energy: -202.331 Base-Backbone interact. energy: -0.216 local terms energy: -228.946134 where: bonds (distance) C4'-P energy: -39.637 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -61.482 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -609.899165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.899165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.041551 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -176.898 Base-Backbone interact. energy: -0.639 local terms energy: -197.699060 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -38.152 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.142 (S_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: 342 Temperature: 1.200000 Total energy: -518.058885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.058885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.495894 (E_RNA) where: Base-Base interactions energy: -331.462 where: short stacking energy: -137.235 Base-Backbone interact. energy: 1.215 local terms energy: -188.249668 where: bonds (distance) C4'-P energy: -47.262 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -33.185 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -540.708848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.708848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.021416 (E_RNA) where: Base-Base interactions energy: -344.376 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.522 local terms energy: -196.124125 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -36.729 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -470.236226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.236226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.868104 (E_RNA) where: Base-Base interactions energy: -310.377 where: short stacking energy: -135.781 Base-Backbone interact. energy: -0.350 local terms energy: -160.140592 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -29.219 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -438.006786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.006786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.154745 (E_RNA) where: Base-Base interactions energy: -280.360 where: short stacking energy: -129.453 Base-Backbone interact. energy: -0.158 local terms energy: -158.635903 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -33.960 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -789.907148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.907148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.121302 (E_RNA) where: Base-Base interactions energy: -536.071 where: short stacking energy: -226.800 Base-Backbone interact. energy: -0.099 local terms energy: -253.950584 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -53.224 flat angles C4'-P-C4' energy: -56.009 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -70.620 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -758.729463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.729463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.834002 (E_RNA) where: Base-Base interactions energy: -523.543 where: short stacking energy: -215.393 Base-Backbone interact. energy: -0.953 local terms energy: -234.337730 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -68.931 Dist. restrs. and SS energy: 0.105 (S_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: -761.997453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.997453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.118904 (E_RNA) where: Base-Base interactions energy: -509.285 where: short stacking energy: -221.421 Base-Backbone interact. energy: -0.623 local terms energy: -252.210579 where: bonds (distance) C4'-P energy: -48.129 bonds (distance) P-C4' energy: -50.149 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -74.929 Dist. restrs. and SS energy: 0.121 (S_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: 343 Temperature: 1.050000 Total energy: -681.871277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.871277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.993867 (E_RNA) where: Base-Base interactions energy: -453.873 where: short stacking energy: -209.551 Base-Backbone interact. energy: -0.281 local terms energy: -227.839560 where: bonds (distance) C4'-P energy: -46.943 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -60.759 Dist. restrs. and SS energy: 0.123 (S_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: 343 Temperature: 1.100000 Total energy: -706.693107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.693107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.963722 (E_RNA) where: Base-Base interactions energy: -467.617 where: short stacking energy: -200.233 Base-Backbone interact. energy: -0.317 local terms energy: -239.030030 where: bonds (distance) C4'-P energy: -34.791 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -39.113 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 0.271 (S_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: 343 Temperature: 1.150000 Total energy: -536.227875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.227875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.620689 (E_RNA) where: Base-Base interactions energy: -345.591 where: short stacking energy: -148.726 Base-Backbone interact. energy: 1.421 local terms energy: -192.451194 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -583.166290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.166290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616518 (E_RNA) where: Base-Base interactions energy: -375.959 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.288 local terms energy: -207.368850 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -41.442 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -521.896038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.896038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.429957 (E_RNA) where: Base-Base interactions energy: -346.902 where: short stacking energy: -150.492 Base-Backbone interact. energy: -0.281 local terms energy: -175.247383 where: bonds (distance) C4'-P energy: -38.037 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -448.536546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.536546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.615301 (E_RNA) where: Base-Base interactions energy: -284.071 where: short stacking energy: -120.301 Base-Backbone interact. energy: -0.116 local terms energy: -164.428504 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -30.268 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -440.347052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.347052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.218511 (E_RNA) where: Base-Base interactions energy: -270.921 where: short stacking energy: -127.339 Base-Backbone interact. energy: 1.041 local terms energy: -171.337999 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -39.139 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -782.063326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.063326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.358255 (E_RNA) where: Base-Base interactions energy: -531.450 where: short stacking energy: -237.181 Base-Backbone interact. energy: -0.105 local terms energy: -250.803848 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -75.747 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -769.317040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.317040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.344904 (E_RNA) where: Base-Base interactions energy: -512.442 where: short stacking energy: -230.622 Base-Backbone interact. energy: -0.402 local terms energy: -256.500825 where: bonds (distance) C4'-P energy: -38.688 bonds (distance) P-C4' energy: -45.833 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -77.876 Dist. restrs. and SS energy: 0.028 (S_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: -759.617740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.617740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.004079 (E_RNA) where: Base-Base interactions energy: -511.379 where: short stacking energy: -230.704 Base-Backbone interact. energy: -0.882 local terms energy: -247.743528 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -77.064 Dist. restrs. and SS energy: 0.386 (S_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: 344 Temperature: 1.050000 Total energy: -704.262463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.262463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.412720 (E_RNA) where: Base-Base interactions energy: -453.844 where: short stacking energy: -202.136 Base-Backbone interact. energy: -0.924 local terms energy: -249.645119 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -52.402 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -66.123 Dist. restrs. and SS energy: 0.150 (S_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: -724.564729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.564729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.636822 (E_RNA) where: Base-Base interactions energy: -475.680 where: short stacking energy: -214.525 Base-Backbone interact. energy: 0.709 local terms energy: -249.666125 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -38.581 tors. eta vs tors. theta energy: -69.613 Dist. restrs. and SS energy: 0.072 (S_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: 344 Temperature: 1.150000 Total energy: -513.380456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.380456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.923000 (E_RNA) where: Base-Base interactions energy: -332.401 where: short stacking energy: -151.244 Base-Backbone interact. energy: -1.455 local terms energy: -180.067707 where: bonds (distance) C4'-P energy: -33.536 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -545.083733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.083733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.640053 (E_RNA) where: Base-Base interactions energy: -350.369 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.654 local terms energy: -194.616454 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -514.067874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.067874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.405834 (E_RNA) where: Base-Base interactions energy: -330.624 where: short stacking energy: -153.427 Base-Backbone interact. energy: -1.113 local terms energy: -182.669390 where: bonds (distance) C4'-P energy: -37.371 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -44.752 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -450.258586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.258586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.350005 (E_RNA) where: Base-Base interactions energy: -276.030 where: short stacking energy: -121.043 Base-Backbone interact. energy: 0.028 local terms energy: -175.348925 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -38.045 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -458.096486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.096486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.959299 (E_RNA) where: Base-Base interactions energy: -306.553 where: short stacking energy: -132.502 Base-Backbone interact. energy: -0.792 local terms energy: -158.613887 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -37.223 flat angles C4'-P-C4' energy: -36.861 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -29.631 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -789.363669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.363669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.854419 (E_RNA) where: Base-Base interactions energy: -523.605 where: short stacking energy: -232.715 Base-Backbone interact. energy: -0.868 local terms energy: -265.381608 where: bonds (distance) C4'-P energy: -52.821 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -72.732 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -776.065486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.065486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.166485 (E_RNA) where: Base-Base interactions energy: -527.223 where: short stacking energy: -225.125 Base-Backbone interact. energy: -0.270 local terms energy: -248.673387 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -46.563 flat angles C4'-P-C4' energy: -47.658 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -73.689 Dist. restrs. and SS energy: 0.101 (S_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: -735.827620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.827620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.028134 (E_RNA) where: Base-Base interactions energy: -497.499 where: short stacking energy: -226.855 Base-Backbone interact. energy: -2.414 local terms energy: -236.115287 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -67.967 Dist. restrs. and SS energy: 0.201 (S_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: 345 Temperature: 1.050000 Total energy: -737.301931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.301931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.586483 (E_RNA) where: Base-Base interactions energy: -487.072 where: short stacking energy: -220.651 Base-Backbone interact. energy: -0.149 local terms energy: -250.365773 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -54.924 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: 0.285 (S_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: 345 Temperature: 1.100000 Total energy: -688.757028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.757028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.152813 (E_RNA) where: Base-Base interactions energy: -450.732 where: short stacking energy: -194.567 Base-Backbone interact. energy: -0.231 local terms energy: -238.189685 where: bonds (distance) C4'-P energy: -46.790 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -47.280 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -61.324 Dist. restrs. and SS energy: 0.396 (S_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: 345 Temperature: 1.150000 Total energy: -560.054633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.054633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.479396 (E_RNA) where: Base-Base interactions energy: -348.903 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.439 local terms energy: -211.137575 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -46.601 flat angles C4'-P-C4' energy: -50.350 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.425 (S_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: 345 Temperature: 1.200000 Total energy: -504.160500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.160500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.626517 (E_RNA) where: Base-Base interactions energy: -307.797 where: short stacking energy: -129.752 Base-Backbone interact. energy: 0.113 local terms energy: -196.942886 where: bonds (distance) C4'-P energy: -52.460 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -32.959 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -493.435741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.435741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.805601 (E_RNA) where: Base-Base interactions energy: -302.410 where: short stacking energy: -125.680 Base-Backbone interact. energy: -0.967 local terms energy: -190.429250 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -47.143 flat angles C4'-P-C4' energy: -45.709 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -490.893065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.350935 (E_RNA) where: Base-Base interactions energy: -325.163 where: short stacking energy: -145.245 Base-Backbone interact. energy: -0.668 local terms energy: -165.519894 where: bonds (distance) C4'-P energy: -35.624 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -433.475592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.475592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.303935 (E_RNA) where: Base-Base interactions energy: -300.415 where: short stacking energy: -122.328 Base-Backbone interact. energy: -0.577 local terms energy: -137.311485 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -764.794405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.794405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.409929 (E_RNA) where: Base-Base interactions energy: -515.779 where: short stacking energy: -228.782 Base-Backbone interact. energy: -0.594 local terms energy: -249.037488 where: bonds (distance) C4'-P energy: -39.308 bonds (distance) P-C4' energy: -48.032 flat angles C4'-P-C4' energy: -51.631 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -73.550 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -789.283709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.283709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.441311 (E_RNA) where: Base-Base interactions energy: -520.362 where: short stacking energy: -228.368 Base-Backbone interact. energy: -0.722 local terms energy: -268.356497 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -30.766 tors. eta vs tors. theta energy: -77.686 Dist. restrs. and SS energy: 0.158 (S_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: -735.499677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.499677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.624724 (E_RNA) where: Base-Base interactions energy: -504.693 where: short stacking energy: -207.490 Base-Backbone interact. energy: -0.189 local terms energy: -230.742656 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -53.689 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 0.125 (S_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: 346 Temperature: 1.050000 Total energy: -722.367922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.367922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.826420 (E_RNA) where: Base-Base interactions energy: -484.721 where: short stacking energy: -205.145 Base-Backbone interact. energy: 0.452 local terms energy: -238.557916 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -45.983 flat angles C4'-P-C4' energy: -55.356 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -70.312 Dist. restrs. and SS energy: 0.458 (S_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: -689.927910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.927910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.216127 (E_RNA) where: Base-Base interactions energy: -455.302 where: short stacking energy: -190.321 Base-Backbone interact. energy: -2.367 local terms energy: -232.547316 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -60.452 Dist. restrs. and SS energy: 0.288 (S_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: 346 Temperature: 1.150000 Total energy: -564.254722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.254722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.540574 (E_RNA) where: Base-Base interactions energy: -355.557 where: short stacking energy: -152.250 Base-Backbone interact. energy: -1.660 local terms energy: -207.323916 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -512.700277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.700277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.354292 (E_RNA) where: Base-Base interactions energy: -332.478 where: short stacking energy: -151.540 Base-Backbone interact. energy: -1.192 local terms energy: -179.684265 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -522.476490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.476490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.511765 (E_RNA) where: Base-Base interactions energy: -336.502 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.381 local terms energy: -185.628274 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -494.905681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.905681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660970 (E_RNA) where: Base-Base interactions energy: -316.397 where: short stacking energy: -153.507 Base-Backbone interact. energy: 0.514 local terms energy: -179.778578 where: bonds (distance) C4'-P energy: -39.175 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -434.133910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.133910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.352045 (E_RNA) where: Base-Base interactions energy: -266.354 where: short stacking energy: -122.314 Base-Backbone interact. energy: 2.508 local terms energy: -171.506216 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -37.515 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -766.463958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.463958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.585650 (E_RNA) where: Base-Base interactions energy: -520.640 where: short stacking energy: -223.747 Base-Backbone interact. energy: -0.286 local terms energy: -245.659347 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -49.949 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -68.225 Dist. restrs. and SS energy: 0.122 (S_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: 347 Temperature: 0.950000 Total energy: -769.681186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.681186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.961972 (E_RNA) where: Base-Base interactions energy: -515.424 where: short stacking energy: -232.114 Base-Backbone interact. energy: -1.581 local terms energy: -252.956699 where: bonds (distance) C4'-P energy: -50.774 bonds (distance) P-C4' energy: -46.593 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -72.773 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -755.899733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.899733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.245942 (E_RNA) where: Base-Base interactions energy: -516.194 where: short stacking energy: -224.619 Base-Backbone interact. energy: -0.814 local terms energy: -239.238382 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -72.303 Dist. restrs. and SS energy: 0.346 (S_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: 347 Temperature: 1.050000 Total energy: -721.635564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.635564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.946798 (E_RNA) where: Base-Base interactions energy: -469.010 where: short stacking energy: -205.517 Base-Backbone interact. energy: 0.177 local terms energy: -253.113251 where: bonds (distance) C4'-P energy: -49.462 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -66.297 Dist. restrs. and SS energy: 0.311 (S_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: -688.190304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.190304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.330002 (E_RNA) where: Base-Base interactions energy: -458.998 where: short stacking energy: -203.503 Base-Backbone interact. energy: 2.828 local terms energy: -232.159922 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -48.610 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -58.082 Dist. restrs. and SS energy: 0.140 (S_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: 347 Temperature: 1.150000 Total energy: -546.085228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.085228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.604602 (E_RNA) where: Base-Base interactions energy: -356.413 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.272 local terms energy: -189.919121 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -36.496 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.519 (S_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: 347 Temperature: 1.200000 Total energy: -549.032396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.032396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.322328 (E_RNA) where: Base-Base interactions energy: -330.503 where: short stacking energy: -153.577 Base-Backbone interact. energy: 1.069 local terms energy: -222.888482 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -46.824 flat angles C4'-P-C4' energy: -47.408 flat angles P-C4'-P energy: -29.320 tors. eta vs tors. theta energy: -56.581 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -492.188527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.188527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.845905 (E_RNA) where: Base-Base interactions energy: -310.244 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.113 local terms energy: -182.488959 where: bonds (distance) C4'-P energy: -40.759 bonds (distance) P-C4' energy: -41.863 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -476.149331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.149331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.703002 (E_RNA) where: Base-Base interactions energy: -312.213 where: short stacking energy: -126.780 Base-Backbone interact. energy: -1.578 local terms energy: -162.912463 where: bonds (distance) C4'-P energy: -35.486 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -40.007 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -441.386533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.386533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.249444 (E_RNA) where: Base-Base interactions energy: -270.261 where: short stacking energy: -123.431 Base-Backbone interact. energy: -0.014 local terms energy: -172.974710 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 1.863 (S_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: 348 Temperature: 0.900000 Total energy: -784.375482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.375482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.457756 (E_RNA) where: Base-Base interactions energy: -529.870 where: short stacking energy: -240.155 Base-Backbone interact. energy: -0.053 local terms energy: -254.534301 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -53.319 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -73.477 Dist. restrs. and SS energy: 0.082 (S_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: 348 Temperature: 0.950000 Total energy: -771.342385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.342385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.508572 (E_RNA) where: Base-Base interactions energy: -536.172 where: short stacking energy: -227.561 Base-Backbone interact. energy: -0.242 local terms energy: -235.094769 where: bonds (distance) C4'-P energy: -44.223 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -773.269088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.269088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.459364 (E_RNA) where: Base-Base interactions energy: -517.608 where: short stacking energy: -236.819 Base-Backbone interact. energy: -0.166 local terms energy: -255.685788 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -83.206 Dist. restrs. and SS energy: 0.190 (S_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: 348 Temperature: 1.050000 Total energy: -744.116450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.116450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.443365 (E_RNA) where: Base-Base interactions energy: -499.943 where: short stacking energy: -223.016 Base-Backbone interact. energy: -0.261 local terms energy: -244.239759 where: bonds (distance) C4'-P energy: -39.258 bonds (distance) P-C4' energy: -42.434 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -74.595 Dist. restrs. and SS energy: 0.327 (S_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: 348 Temperature: 1.100000 Total energy: -689.144568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.144568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.317872 (E_RNA) where: Base-Base interactions energy: -441.370 where: short stacking energy: -186.538 Base-Backbone interact. energy: -0.468 local terms energy: -247.479639 where: bonds (distance) C4'-P energy: -48.784 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -66.929 Dist. restrs. and SS energy: 0.173 (S_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: 348 Temperature: 1.150000 Total energy: -593.368122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.562696 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -175.286 Base-Backbone interact. energy: -0.242 local terms energy: -212.532162 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -47.215 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -527.740572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.267517 (E_RNA) where: Base-Base interactions energy: -321.288 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.223 local terms energy: -209.756623 where: bonds (distance) C4'-P energy: -35.663 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -47.798 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -497.827514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.827514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.028576 (E_RNA) where: Base-Base interactions energy: -325.451 where: short stacking energy: -130.456 Base-Backbone interact. energy: -0.931 local terms energy: -171.646496 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -40.880 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -467.113615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.113615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.048479 (E_RNA) where: Base-Base interactions energy: -311.921 where: short stacking energy: -140.887 Base-Backbone interact. energy: 3.885 local terms energy: -160.012041 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -36.466 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -452.834816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.834816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.716554 (E_RNA) where: Base-Base interactions energy: -281.455 where: short stacking energy: -122.318 Base-Backbone interact. energy: -0.494 local terms energy: -171.767731 where: bonds (distance) C4'-P energy: -33.229 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 0.882 (S_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: 349 Temperature: 0.900000 Total energy: -786.883576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.883576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.930760 (E_RNA) where: Base-Base interactions energy: -542.307 where: short stacking energy: -240.159 Base-Backbone interact. energy: -0.168 local terms energy: -244.456094 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -75.701 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -785.201012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.201012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.380758 (E_RNA) where: Base-Base interactions energy: -518.154 where: short stacking energy: -228.610 Base-Backbone interact. energy: -0.785 local terms energy: -266.442107 where: bonds (distance) C4'-P energy: -50.067 bonds (distance) P-C4' energy: -46.264 flat angles C4'-P-C4' energy: -55.220 flat angles P-C4'-P energy: -37.338 tors. eta vs tors. theta energy: -77.553 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -746.657163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.657163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.882912 (E_RNA) where: Base-Base interactions energy: -506.258 where: short stacking energy: -213.908 Base-Backbone interact. energy: -1.510 local terms energy: -239.115734 where: bonds (distance) C4'-P energy: -35.355 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: 0.226 (S_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: 349 Temperature: 1.050000 Total energy: -698.593287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.593287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.846623 (E_RNA) where: Base-Base interactions energy: -455.905 where: short stacking energy: -187.028 Base-Backbone interact. energy: -0.245 local terms energy: -242.697317 where: bonds (distance) C4'-P energy: -50.576 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -50.491 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -59.404 Dist. restrs. and SS energy: 0.253 (S_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: -730.866964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.866964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.052507 (E_RNA) where: Base-Base interactions energy: -489.236 where: short stacking energy: -216.768 Base-Backbone interact. energy: -0.994 local terms energy: -240.822400 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -32.163 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -556.844892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.844892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268131 (E_RNA) where: Base-Base interactions energy: -351.392 where: short stacking energy: -177.335 Base-Backbone interact. energy: -0.710 local terms energy: -205.165560 where: bonds (distance) C4'-P energy: -40.201 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -31.529 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.423 (S_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: 349 Temperature: 1.200000 Total energy: -578.121851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.121851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314548 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -176.309 Base-Backbone interact. energy: -0.153 local terms energy: -192.118165 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -502.385498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.385498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.738262 (E_RNA) where: Base-Base interactions energy: -317.101 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.742 local terms energy: -184.895404 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -456.388835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.388835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.215672 (E_RNA) where: Base-Base interactions energy: -284.556 where: short stacking energy: -126.950 Base-Backbone interact. energy: -0.737 local terms energy: -172.921989 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -24.035 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -460.042560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.042560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.094427 (E_RNA) where: Base-Base interactions energy: -290.635 where: short stacking energy: -116.575 Base-Backbone interact. energy: -0.802 local terms energy: -168.656796 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -36.654 flat angles C4'-P-C4' energy: -38.724 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -29.200 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -806.177253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.177253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.481301 (E_RNA) where: Base-Base interactions energy: -552.425 where: short stacking energy: -252.166 Base-Backbone interact. energy: -0.641 local terms energy: -253.416121 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -78.974 Dist. restrs. and SS energy: 0.304 (S_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: 350 Temperature: 0.950000 Total energy: -766.730786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.730786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.088978 (E_RNA) where: Base-Base interactions energy: -505.709 where: short stacking energy: -214.946 Base-Backbone interact. energy: -0.785 local terms energy: -260.595420 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -50.749 flat angles C4'-P-C4' energy: -57.010 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -73.196 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -762.583667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.583667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.351549 (E_RNA) where: Base-Base interactions energy: -518.592 where: short stacking energy: -215.129 Base-Backbone interact. energy: -0.368 local terms energy: -244.390915 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -68.969 Dist. restrs. and SS energy: 0.768 (S_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: 350 Temperature: 1.050000 Total energy: -695.967111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.967111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.107818 (E_RNA) where: Base-Base interactions energy: -468.596 where: short stacking energy: -188.112 Base-Backbone interact. energy: -0.160 local terms energy: -227.351135 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -48.085 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: 0.141 (S_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: -727.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.877810 (E_RNA) where: Base-Base interactions energy: -487.504 where: short stacking energy: -228.534 Base-Backbone interact. energy: -0.128 local terms energy: -240.245137 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -37.019 tors. eta vs tors. theta energy: -70.743 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -554.271667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.271667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.566004 (E_RNA) where: Base-Base interactions energy: -356.683 where: short stacking energy: -170.912 Base-Backbone interact. energy: 1.356 local terms energy: -199.238774 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.294 (S_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: 350 Temperature: 1.200000 Total energy: -587.502956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.502956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187314 (E_RNA) where: Base-Base interactions energy: -383.691 where: short stacking energy: -170.548 Base-Backbone interact. energy: -0.027 local terms energy: -204.469386 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -37.842 flat angles C4'-P-C4' energy: -52.142 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -503.123779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.123779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.660710 (E_RNA) where: Base-Base interactions energy: -309.806 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.332 local terms energy: -193.522500 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -466.217540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.217540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.687539 (E_RNA) where: Base-Base interactions energy: -296.727 where: short stacking energy: -117.196 Base-Backbone interact. energy: 1.099 local terms energy: -171.060055 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -27.053 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -458.010645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.010645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.310158 (E_RNA) where: Base-Base interactions energy: -286.942 where: short stacking energy: -113.766 Base-Backbone interact. energy: -1.410 local terms energy: -169.957610 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -35.796 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -795.315346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.315346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.544870 (E_RNA) where: Base-Base interactions energy: -523.441 where: short stacking energy: -228.900 Base-Backbone interact. energy: -0.860 local terms energy: -271.243852 where: bonds (distance) C4'-P energy: -52.642 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -76.254 Dist. restrs. and SS energy: 0.230 (S_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: 351 Temperature: 0.950000 Total energy: -787.785361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.785361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.265503 (E_RNA) where: Base-Base interactions energy: -527.908 where: short stacking energy: -236.878 Base-Backbone interact. energy: -0.223 local terms energy: -260.134500 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -46.337 flat angles C4'-P-C4' energy: -51.300 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -80.211 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -761.672667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.672667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.750897 (E_RNA) where: Base-Base interactions energy: -516.641 where: short stacking energy: -223.634 Base-Backbone interact. energy: -0.105 local terms energy: -245.005254 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -70.527 Dist. restrs. and SS energy: 0.078 (S_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: 351 Temperature: 1.050000 Total energy: -732.326597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.326597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.656997 (E_RNA) where: Base-Base interactions energy: -490.583 where: short stacking energy: -204.137 Base-Backbone interact. energy: -0.141 local terms energy: -241.932678 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -46.531 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -68.872 Dist. restrs. and SS energy: 0.330 (S_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: -691.178985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.178985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.360403 (E_RNA) where: Base-Base interactions energy: -469.294 where: short stacking energy: -211.723 Base-Backbone interact. energy: 0.019 local terms energy: -222.085637 where: bonds (distance) C4'-P energy: -44.906 bonds (distance) P-C4' energy: -34.560 flat angles C4'-P-C4' energy: -53.273 flat angles P-C4'-P energy: -28.255 tors. eta vs tors. theta energy: -61.091 Dist. restrs. and SS energy: 0.181 (S_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: 351 Temperature: 1.150000 Total energy: -625.300537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.300537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.537125 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -187.301 Base-Backbone interact. energy: -1.143 local terms energy: -210.242115 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.237 (S_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: 351 Temperature: 1.200000 Total energy: -535.649546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.738048 (E_RNA) where: Base-Base interactions energy: -364.957 where: short stacking energy: -163.077 Base-Backbone interact. energy: 0.297 local terms energy: -172.078533 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -42.123 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -520.860494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.860494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.005092 (E_RNA) where: Base-Base interactions energy: -333.383 where: short stacking energy: -142.930 Base-Backbone interact. energy: 1.252 local terms energy: -188.874384 where: bonds (distance) C4'-P energy: -37.625 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -460.437032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.437032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.456822 (E_RNA) where: Base-Base interactions energy: -295.859 where: short stacking energy: -141.138 Base-Backbone interact. energy: 0.704 local terms energy: -168.302183 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -452.432794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.432794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.787771 (E_RNA) where: Base-Base interactions energy: -288.643 where: short stacking energy: -118.614 Base-Backbone interact. energy: -1.952 local terms energy: -162.192801 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -23.795 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -789.805778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.805778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.888711 (E_RNA) where: Base-Base interactions energy: -535.378 where: short stacking energy: -237.537 Base-Backbone interact. energy: 0.010 local terms energy: -254.521068 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -51.711 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -74.142 Dist. restrs. and SS energy: 0.083 (S_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: 352 Temperature: 0.950000 Total energy: -767.094412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.094412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.227565 (E_RNA) where: Base-Base interactions energy: -497.287 where: short stacking energy: -229.021 Base-Backbone interact. energy: -1.160 local terms energy: -268.780843 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -50.531 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -39.888 tors. eta vs tors. theta energy: -77.094 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -755.988773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.988773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.143749 (E_RNA) where: Base-Base interactions energy: -527.965 where: short stacking energy: -208.881 Base-Backbone interact. energy: 0.134 local terms energy: -228.312720 where: bonds (distance) C4'-P energy: -48.659 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -34.391 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.155 (S_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: 352 Temperature: 1.050000 Total energy: -694.141417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.141417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.327572 (E_RNA) where: Base-Base interactions energy: -466.822 where: short stacking energy: -199.414 Base-Backbone interact. energy: 0.252 local terms energy: -227.757483 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -65.401 Dist. restrs. and SS energy: 0.186 (S_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: -680.444172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.444172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.975819 (E_RNA) where: Base-Base interactions energy: -463.788 where: short stacking energy: -203.930 Base-Backbone interact. energy: -0.710 local terms energy: -221.478573 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -65.045 Dist. restrs. and SS energy: 5.532 (S_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: 352 Temperature: 1.150000 Total energy: -610.983119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.983119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.647732 (E_RNA) where: Base-Base interactions energy: -389.314 where: short stacking energy: -173.892 Base-Backbone interact. energy: -0.939 local terms energy: -221.394977 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -511.626682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.626682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.860006 (E_RNA) where: Base-Base interactions energy: -328.373 where: short stacking energy: -141.745 Base-Backbone interact. energy: -0.862 local terms energy: -182.625516 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -41.678 flat angles C4'-P-C4' energy: -46.325 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -35.129 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -489.234475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.234475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.254583 (E_RNA) where: Base-Base interactions energy: -312.461 where: short stacking energy: -137.188 Base-Backbone interact. energy: 0.029 local terms energy: -180.822230 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -438.579995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.579995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.852564 (E_RNA) where: Base-Base interactions energy: -273.611 where: short stacking energy: -121.767 Base-Backbone interact. energy: -0.712 local terms energy: -164.529428 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -48.413 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -423.341327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.341327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.630158 (E_RNA) where: Base-Base interactions energy: -276.040 where: short stacking energy: -117.235 Base-Backbone interact. energy: 0.307 local terms energy: -147.897754 where: bonds (distance) C4'-P energy: -32.176 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -38.638 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -788.338212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.338212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.363554 (E_RNA) where: Base-Base interactions energy: -533.094 where: short stacking energy: -242.086 Base-Backbone interact. energy: -0.118 local terms energy: -255.152158 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -41.407 tors. eta vs tors. theta energy: -77.017 Dist. restrs. and SS energy: 0.025 (S_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: -767.543878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.543878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.768261 (E_RNA) where: Base-Base interactions energy: -504.390 where: short stacking energy: -237.203 Base-Backbone interact. energy: -0.963 local terms energy: -262.415581 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -57.579 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -753.160749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.160749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.278805 (E_RNA) where: Base-Base interactions energy: -501.139 where: short stacking energy: -213.721 Base-Backbone interact. energy: 0.561 local terms energy: -252.701042 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -67.271 Dist. restrs. and SS energy: 0.118 (S_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: 353 Temperature: 1.050000 Total energy: -700.573957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.573957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.794068 (E_RNA) where: Base-Base interactions energy: -455.548 where: short stacking energy: -212.072 Base-Backbone interact. energy: -0.136 local terms energy: -245.110606 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -49.185 flat angles P-C4'-P energy: -40.594 tors. eta vs tors. theta energy: -70.357 Dist. restrs. and SS energy: 0.220 (S_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: 353 Temperature: 1.100000 Total energy: -673.614321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.614321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.905445 (E_RNA) where: Base-Base interactions energy: -445.406 where: short stacking energy: -180.221 Base-Backbone interact. energy: -0.198 local terms energy: -228.301249 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -61.887 Dist. restrs. and SS energy: 0.291 (S_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: 353 Temperature: 1.150000 Total energy: -585.482316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.482316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676145 (E_RNA) where: Base-Base interactions energy: -382.641 where: short stacking energy: -171.040 Base-Backbone interact. energy: -0.969 local terms energy: -202.065819 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -47.621 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -516.349444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.349444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.799045 (E_RNA) where: Base-Base interactions energy: -322.233 where: short stacking energy: -152.531 Base-Backbone interact. energy: 0.296 local terms energy: -194.862239 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -495.778341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.778341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.142837 (E_RNA) where: Base-Base interactions energy: -319.267 where: short stacking energy: -142.049 Base-Backbone interact. energy: -0.190 local terms energy: -176.685446 where: bonds (distance) C4'-P energy: -38.663 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -40.147 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -462.430170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.430170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.168516 (E_RNA) where: Base-Base interactions energy: -291.823 where: short stacking energy: -117.282 Base-Backbone interact. energy: 1.976 local terms energy: -173.322277 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -25.510 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -452.761994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.761994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.225809 (E_RNA) where: Base-Base interactions energy: -294.846 where: short stacking energy: -117.759 Base-Backbone interact. energy: 0.608 local terms energy: -158.987739 where: bonds (distance) C4'-P energy: -42.443 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -800.135123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.135123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.418727 (E_RNA) where: Base-Base interactions energy: -540.609 where: short stacking energy: -250.920 Base-Backbone interact. energy: -0.783 local terms energy: -259.026540 where: bonds (distance) C4'-P energy: -39.594 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -54.089 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -79.398 Dist. restrs. and SS energy: 0.284 (S_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: -766.517475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.517475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.879640 (E_RNA) where: Base-Base interactions energy: -516.686 where: short stacking energy: -235.987 Base-Backbone interact. energy: 0.351 local terms energy: -250.544017 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -752.870644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.870644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.249393 (E_RNA) where: Base-Base interactions energy: -522.341 where: short stacking energy: -215.463 Base-Backbone interact. energy: -0.805 local terms energy: -230.103465 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -39.234 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -63.355 Dist. restrs. and SS energy: 0.379 (S_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: 354 Temperature: 1.050000 Total energy: -679.160234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.160234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.431479 (E_RNA) where: Base-Base interactions energy: -441.313 where: short stacking energy: -197.045 Base-Backbone interact. energy: -0.234 local terms energy: -237.884313 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -53.896 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -63.191 Dist. restrs. and SS energy: 0.271 (S_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: -677.671763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.671763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.871789 (E_RNA) where: Base-Base interactions energy: -436.547 where: short stacking energy: -177.608 Base-Backbone interact. energy: -1.040 local terms energy: -240.284672 where: bonds (distance) C4'-P energy: -49.561 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -60.064 Dist. restrs. and SS energy: 0.200 (S_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: 354 Temperature: 1.150000 Total energy: -578.756215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729820 (E_RNA) where: Base-Base interactions energy: -390.493 where: short stacking energy: -176.374 Base-Backbone interact. energy: 0.722 local terms energy: -189.958747 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -542.391834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.391834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.697981 (E_RNA) where: Base-Base interactions energy: -335.003 where: short stacking energy: -157.349 Base-Backbone interact. energy: -0.243 local terms energy: -207.451773 where: bonds (distance) C4'-P energy: -38.185 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -46.581 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.306 (S_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: 354 Temperature: 1.250000 Total energy: -520.632030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.632030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.860874 (E_RNA) where: Base-Base interactions energy: -336.936 where: short stacking energy: -148.737 Base-Backbone interact. energy: 3.574 local terms energy: -187.498716 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -37.790 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -495.895660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.160069 (E_RNA) where: Base-Base interactions energy: -332.462 where: short stacking energy: -135.881 Base-Backbone interact. energy: -1.012 local terms energy: -162.685452 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -35.711 flat angles C4'-P-C4' energy: -45.137 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -31.182 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -446.994983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.994983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.461040 (E_RNA) where: Base-Base interactions energy: -298.382 where: short stacking energy: -124.935 Base-Backbone interact. energy: -0.362 local terms energy: -148.717130 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -798.755594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.755594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.911088 (E_RNA) where: Base-Base interactions energy: -536.101 where: short stacking energy: -235.459 Base-Backbone interact. energy: -0.396 local terms energy: -262.414860 where: bonds (distance) C4'-P energy: -47.314 bonds (distance) P-C4' energy: -45.010 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -83.159 Dist. restrs. and SS energy: 0.155 (S_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: 355 Temperature: 0.950000 Total energy: -777.151223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.151223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.497324 (E_RNA) where: Base-Base interactions energy: -524.727 where: short stacking energy: -221.224 Base-Backbone interact. energy: 0.047 local terms energy: -252.816794 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -46.273 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -41.754 tors. eta vs tors. theta energy: -64.930 Dist. restrs. and SS energy: 0.346 (S_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: -760.208194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.208194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.402181 (E_RNA) where: Base-Base interactions energy: -516.514 where: short stacking energy: -224.742 Base-Backbone interact. energy: -0.154 local terms energy: -243.734138 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -48.531 flat angles P-C4'-P energy: -36.882 tors. eta vs tors. theta energy: -71.056 Dist. restrs. and SS energy: 0.194 (S_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: 355 Temperature: 1.050000 Total energy: -723.175046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.175046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.574090 (E_RNA) where: Base-Base interactions energy: -484.159 where: short stacking energy: -223.363 Base-Backbone interact. energy: 1.072 local terms energy: -240.487074 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.399 (S_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: 355 Temperature: 1.100000 Total energy: -666.264315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.264315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.527313 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -199.251 Base-Backbone interact. energy: -0.162 local terms energy: -241.476148 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -53.944 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.263 (S_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: 355 Temperature: 1.150000 Total energy: -573.275728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.275728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.427396 (E_RNA) where: Base-Base interactions energy: -372.411 where: short stacking energy: -165.533 Base-Backbone interact. energy: 0.335 local terms energy: -202.351762 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -41.631 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -544.678914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.678914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.029044 (E_RNA) where: Base-Base interactions energy: -343.218 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.573 local terms energy: -201.238585 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -42.915 flat angles P-C4'-P energy: -29.717 tors. eta vs tors. theta energy: -53.569 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -512.511521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.511521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.600489 (E_RNA) where: Base-Base interactions energy: -316.231 where: short stacking energy: -136.219 Base-Backbone interact. energy: -0.567 local terms energy: -195.802571 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -27.842 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. 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: -521.291856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.291856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.355253 (E_RNA) where: Base-Base interactions energy: -344.399 where: short stacking energy: -143.686 Base-Backbone interact. energy: 0.705 local terms energy: -178.661397 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -45.228 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -35.923 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -427.125768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.125768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.676405 (E_RNA) where: Base-Base interactions energy: -283.387 where: short stacking energy: -110.736 Base-Backbone interact. energy: 0.502 local terms energy: -144.791708 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -13.075 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -792.046488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.046488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.624339 (E_RNA) where: Base-Base interactions energy: -530.954 where: short stacking energy: -236.622 Base-Backbone interact. energy: -0.097 local terms energy: -261.573188 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -51.393 flat angles C4'-P-C4' energy: -51.642 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -72.549 Dist. restrs. and SS energy: 0.578 (S_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: 356 Temperature: 0.950000 Total energy: -769.117737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.117737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.285225 (E_RNA) where: Base-Base interactions energy: -527.585 where: short stacking energy: -229.547 Base-Backbone interact. energy: -0.305 local terms energy: -241.395407 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -48.279 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: 0.167 (S_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: -737.671237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.671237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.725954 (E_RNA) where: Base-Base interactions energy: -492.632 where: short stacking energy: -203.337 Base-Backbone interact. energy: -0.218 local terms energy: -244.876104 where: bonds (distance) C4'-P energy: -38.581 bonds (distance) P-C4' energy: -49.537 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -68.788 Dist. restrs. and SS energy: 0.055 (S_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: 356 Temperature: 1.050000 Total energy: -725.526442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.526442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.942597 (E_RNA) where: Base-Base interactions energy: -481.943 where: short stacking energy: -192.617 Base-Backbone interact. energy: -0.443 local terms energy: -243.555875 where: bonds (distance) C4'-P energy: -44.769 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -68.011 Dist. restrs. and SS energy: 0.416 (S_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: 356 Temperature: 1.100000 Total energy: -675.160694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.160694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.679500 (E_RNA) where: Base-Base interactions energy: -452.817 where: short stacking energy: -217.812 Base-Backbone interact. energy: 2.194 local terms energy: -225.056421 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -70.352 Dist. restrs. and SS energy: 0.519 (S_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: 356 Temperature: 1.150000 Total energy: -603.282935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.174115 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -168.627 Base-Backbone interact. energy: -0.964 local terms energy: -212.962889 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -546.735922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.735922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907266 (E_RNA) where: Base-Base interactions energy: -362.289 where: short stacking energy: -177.431 Base-Backbone interact. energy: -0.828 local terms energy: -183.789578 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -33.667 flat angles C4'-P-C4' energy: -48.584 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -44.068 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -547.066124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.066124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.437214 (E_RNA) where: Base-Base interactions energy: -340.054 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.260 local terms energy: -207.123622 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -53.874 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. 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: -532.645112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.645112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.955359 (E_RNA) where: Base-Base interactions energy: -348.208 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.074 local terms energy: -184.673930 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -432.442850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.442850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.505860 (E_RNA) where: Base-Base interactions energy: -274.878 where: short stacking energy: -117.001 Base-Backbone interact. energy: -0.454 local terms energy: -159.174089 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -16.713 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -785.038311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.038311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.371157 (E_RNA) where: Base-Base interactions energy: -530.475 where: short stacking energy: -229.289 Base-Backbone interact. energy: -0.750 local terms energy: -254.146624 where: bonds (distance) C4'-P energy: -37.793 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -56.840 flat angles P-C4'-P energy: -41.227 tors. eta vs tors. theta energy: -67.993 Dist. restrs. and SS energy: 0.333 (S_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: -755.019725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.019725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.253496 (E_RNA) where: Base-Base interactions energy: -508.911 where: short stacking energy: -214.281 Base-Backbone interact. energy: -0.609 local terms energy: -245.733873 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -53.776 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -67.582 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -755.340028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.340028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.354113 (E_RNA) where: Base-Base interactions energy: -518.480 where: short stacking energy: -211.506 Base-Backbone interact. energy: -0.857 local terms energy: -236.017007 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -48.366 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -63.331 Dist. restrs. and SS energy: 0.014 (S_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: 357 Temperature: 1.050000 Total energy: -745.441236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.441236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.592998 (E_RNA) where: Base-Base interactions energy: -506.997 where: short stacking energy: -234.675 Base-Backbone interact. energy: -0.047 local terms energy: -238.548964 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -68.685 Dist. restrs. and SS energy: 0.152 (S_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: 357 Temperature: 1.100000 Total energy: -655.626819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.626819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.774775 (E_RNA) where: Base-Base interactions energy: -434.851 where: short stacking energy: -192.724 Base-Backbone interact. energy: -0.210 local terms energy: -220.713426 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -41.106 flat angles C4'-P-C4' energy: -48.061 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -56.756 Dist. restrs. and SS energy: 0.148 (S_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: 357 Temperature: 1.150000 Total energy: -603.818545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.818545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.947833 (E_RNA) where: Base-Base interactions energy: -395.795 where: short stacking energy: -162.846 Base-Backbone interact. energy: -0.749 local terms energy: -207.403896 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -46.578 flat angles C4'-P-C4' energy: -51.632 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -497.254296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.254296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.555246 (E_RNA) where: Base-Base interactions energy: -306.613 where: short stacking energy: -132.870 Base-Backbone interact. energy: -1.134 local terms energy: -189.808265 where: bonds (distance) C4'-P energy: -35.864 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -31.827 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -492.835564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.835564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.140881 (E_RNA) where: Base-Base interactions energy: -308.244 where: short stacking energy: -133.248 Base-Backbone interact. energy: -1.313 local terms energy: -184.583908 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -41.658 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -468.692299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.692299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.077434 (E_RNA) where: Base-Base interactions energy: -300.102 where: short stacking energy: -133.411 Base-Backbone interact. energy: -0.361 local terms energy: -168.615076 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -41.519 flat angles C4'-P-C4' energy: -46.865 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -470.292180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.292180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.921235 (E_RNA) where: Base-Base interactions energy: -309.781 where: short stacking energy: -130.576 Base-Backbone interact. energy: 0.610 local terms energy: -161.750142 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -26.065 Dist. restrs. and SS energy: 0.629 (S_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: 358 Temperature: 0.900000 Total energy: -769.285061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.285061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.450595 (E_RNA) where: Base-Base interactions energy: -507.203 where: short stacking energy: -218.521 Base-Backbone interact. energy: -1.231 local terms energy: -261.016924 where: bonds (distance) C4'-P energy: -50.441 bonds (distance) P-C4' energy: -46.670 flat angles C4'-P-C4' energy: -57.385 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -749.102303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.102303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.573386 (E_RNA) where: Base-Base interactions energy: -516.725 where: short stacking energy: -213.530 Base-Backbone interact. energy: 0.160 local terms energy: -233.008639 where: bonds (distance) C4'-P energy: -42.960 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -62.993 Dist. restrs. and SS energy: 0.471 (S_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: 358 Temperature: 1.000000 Total energy: -736.546093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.546093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.933982 (E_RNA) where: Base-Base interactions energy: -500.117 where: short stacking energy: -214.832 Base-Backbone interact. energy: -0.999 local terms energy: -235.817950 where: bonds (distance) C4'-P energy: -46.575 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -49.148 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -70.884 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -711.363433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.363433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.690790 (E_RNA) where: Base-Base interactions energy: -480.404 where: short stacking energy: -200.459 Base-Backbone interact. energy: -0.678 local terms energy: -230.608220 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -37.857 tors. eta vs tors. theta energy: -62.695 Dist. restrs. and SS energy: 0.327 (S_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: 358 Temperature: 1.100000 Total energy: -621.033837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.033837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.228433 (E_RNA) where: Base-Base interactions energy: -412.737 where: short stacking energy: -177.496 Base-Backbone interact. energy: -0.555 local terms energy: -207.936791 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.195 (S_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: 358 Temperature: 1.150000 Total energy: -590.636181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.636181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.332034 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.685 local terms energy: -216.983876 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -57.172 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -499.941305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.941305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.647624 (E_RNA) where: Base-Base interactions energy: -312.281 where: short stacking energy: -139.753 Base-Backbone interact. energy: -1.061 local terms energy: -187.305273 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -516.279928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.279928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.815911 (E_RNA) where: Base-Base interactions energy: -336.852 where: short stacking energy: -139.177 Base-Backbone interact. energy: 1.852 local terms energy: -181.816687 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -39.836 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -474.854595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.854595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.777913 (E_RNA) where: Base-Base interactions energy: -291.755 where: short stacking energy: -138.752 Base-Backbone interact. energy: -0.366 local terms energy: -183.656699 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -46.164 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -31.615 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -443.457969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.457969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.810378 (E_RNA) where: Base-Base interactions energy: -296.193 where: short stacking energy: -124.930 Base-Backbone interact. energy: 1.827 local terms energy: -149.443928 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -41.504 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.352 (S_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: 359 Temperature: 0.900000 Total energy: -784.025228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.025228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.184556 (E_RNA) where: Base-Base interactions energy: -528.919 where: short stacking energy: -240.040 Base-Backbone interact. energy: -0.521 local terms energy: -254.744267 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -76.452 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -751.308698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.308698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.472939 (E_RNA) where: Base-Base interactions energy: -500.523 where: short stacking energy: -212.716 Base-Backbone interact. energy: -0.674 local terms energy: -250.275750 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -47.747 flat angles C4'-P-C4' energy: -58.606 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -68.524 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -744.989301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.989301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.319235 (E_RNA) where: Base-Base interactions energy: -509.145 where: short stacking energy: -218.417 Base-Backbone interact. energy: -0.211 local terms energy: -235.962979 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -47.886 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -723.857898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.857898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.954508 (E_RNA) where: Base-Base interactions energy: -484.924 where: short stacking energy: -209.324 Base-Backbone interact. energy: -0.380 local terms energy: -238.650395 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -65.905 Dist. restrs. and SS energy: 0.097 (S_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: 359 Temperature: 1.100000 Total energy: -653.282064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.282064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.752199 (E_RNA) where: Base-Base interactions energy: -431.586 where: short stacking energy: -196.880 Base-Backbone interact. energy: -0.039 local terms energy: -222.126517 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -63.449 Dist. restrs. and SS energy: 0.470 (S_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: 359 Temperature: 1.150000 Total energy: -583.251812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.251812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.498150 (E_RNA) where: Base-Base interactions energy: -373.119 where: short stacking energy: -155.367 Base-Backbone interact. energy: -0.227 local terms energy: -210.151442 where: bonds (distance) C4'-P energy: -41.507 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -567.300470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.419262 (E_RNA) where: Base-Base interactions energy: -362.377 where: short stacking energy: -171.378 Base-Backbone interact. energy: -0.349 local terms energy: -204.693332 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -51.417 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -50.553 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -505.386022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.386022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.548403 (E_RNA) where: Base-Base interactions energy: -332.328 where: short stacking energy: -141.021 Base-Backbone interact. energy: -1.266 local terms energy: -171.954088 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -39.665 flat angles C4'-P-C4' energy: -41.902 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -462.536524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.536524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.885415 (E_RNA) where: Base-Base interactions energy: -319.509 where: short stacking energy: -136.939 Base-Backbone interact. energy: -0.693 local terms energy: -142.683458 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -465.385361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.385361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.672938 (E_RNA) where: Base-Base interactions energy: -304.034 where: short stacking energy: -122.709 Base-Backbone interact. energy: 0.931 local terms energy: -162.569601 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -21.476 Dist. restrs. and SS energy: 0.288 (S_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: 360 Temperature: 0.900000 Total energy: -780.360725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.360725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.737356 (E_RNA) where: Base-Base interactions energy: -539.997 where: short stacking energy: -241.991 Base-Backbone interact. energy: -0.161 local terms energy: -240.579234 where: bonds (distance) C4'-P energy: -41.707 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -74.680 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -773.497639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.497639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.728786 (E_RNA) where: Base-Base interactions energy: -512.322 where: short stacking energy: -231.549 Base-Backbone interact. energy: -0.224 local terms energy: -261.182028 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -41.991 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -725.353233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.353233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.451492 (E_RNA) where: Base-Base interactions energy: -492.367 where: short stacking energy: -204.101 Base-Backbone interact. energy: -0.985 local terms energy: -232.099557 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -39.290 tors. eta vs tors. theta energy: -66.470 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -670.186711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.186711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.332903 (E_RNA) where: Base-Base interactions energy: -460.928 where: short stacking energy: -183.252 Base-Backbone interact. energy: -0.258 local terms energy: -209.146923 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -41.728 Dist. restrs. and SS energy: 0.146 (S_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: 360 Temperature: 1.100000 Total energy: -655.018691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.018691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.197365 (E_RNA) where: Base-Base interactions energy: -440.139 where: short stacking energy: -197.895 Base-Backbone interact. energy: -0.620 local terms energy: -214.438713 where: bonds (distance) C4'-P energy: -34.561 bonds (distance) P-C4' energy: -38.516 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -63.316 Dist. restrs. and SS energy: 0.179 (S_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: 360 Temperature: 1.150000 Total energy: -584.690042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.690042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.936157 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -172.470 Base-Backbone interact. energy: -0.315 local terms energy: -206.677419 where: bonds (distance) C4'-P energy: -37.169 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -49.171 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -576.487242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.487242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966522 (E_RNA) where: Base-Base interactions energy: -381.335 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.476 local terms energy: -195.156085 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.479 (S_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: 360 Temperature: 1.250000 Total energy: -542.556573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.705736 (E_RNA) where: Base-Base interactions energy: -355.827 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.764 local terms energy: -186.114499 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -471.252739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.252739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.305006 (E_RNA) where: Base-Base interactions energy: -309.883 where: short stacking energy: -132.518 Base-Backbone interact. energy: -2.522 local terms energy: -159.899398 where: bonds (distance) C4'-P energy: -38.221 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -444.092915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.092915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.107349 (E_RNA) where: Base-Base interactions energy: -282.322 where: short stacking energy: -99.203 Base-Backbone interact. energy: -0.550 local terms energy: -161.234551 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.014 (S_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: 361 Temperature: 0.900000 Total energy: -793.622831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.622831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.704184 (E_RNA) where: Base-Base interactions energy: -529.917 where: short stacking energy: -232.538 Base-Backbone interact. energy: -0.791 local terms energy: -262.996157 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -76.297 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -770.979755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.979755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.536774 (E_RNA) where: Base-Base interactions energy: -512.179 where: short stacking energy: -232.179 Base-Backbone interact. energy: -0.249 local terms energy: -259.108533 where: bonds (distance) C4'-P energy: -45.999 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -56.494 flat angles P-C4'-P energy: -36.001 tors. eta vs tors. theta energy: -77.489 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -742.839379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.839379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.260709 (E_RNA) where: Base-Base interactions energy: -505.950 where: short stacking energy: -220.050 Base-Backbone interact. energy: -0.520 local terms energy: -236.791130 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -51.022 flat angles C4'-P-C4' energy: -49.590 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -64.904 Dist. restrs. and SS energy: 0.421 (S_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: 361 Temperature: 1.050000 Total energy: -686.230250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.230250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.726661 (E_RNA) where: Base-Base interactions energy: -460.925 where: short stacking energy: -199.923 Base-Backbone interact. energy: 1.566 local terms energy: -227.367720 where: bonds (distance) C4'-P energy: -50.452 bonds (distance) P-C4' energy: -35.950 flat angles C4'-P-C4' energy: -49.586 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -61.771 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -658.779925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.779925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.935110 (E_RNA) where: Base-Base interactions energy: -456.256 where: short stacking energy: -171.065 Base-Backbone interact. energy: 0.787 local terms energy: -203.466222 where: bonds (distance) C4'-P energy: -37.462 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -623.323725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.323725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.118662 (E_RNA) where: Base-Base interactions energy: -426.417 where: short stacking energy: -170.812 Base-Backbone interact. energy: 0.200 local terms energy: -197.901626 where: bonds (distance) C4'-P energy: -40.062 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 0.795 (S_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: 361 Temperature: 1.200000 Total energy: -591.366544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.366544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462065 (E_RNA) where: Base-Base interactions energy: -395.317 where: short stacking energy: -181.004 Base-Backbone interact. energy: -0.055 local terms energy: -196.090007 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -45.257 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.096 (S_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: 361 Temperature: 1.250000 Total energy: -516.913368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.913368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.650753 (E_RNA) where: Base-Base interactions energy: -319.282 where: short stacking energy: -143.926 Base-Backbone interact. energy: 0.483 local terms energy: -198.852071 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -467.074435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.074435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.254537 (E_RNA) where: Base-Base interactions energy: -287.284 where: short stacking energy: -124.700 Base-Backbone interact. energy: -0.895 local terms energy: -179.076248 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -41.365 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -38.016 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -464.101598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.101598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.596611 (E_RNA) where: Base-Base interactions energy: -304.260 where: short stacking energy: -120.391 Base-Backbone interact. energy: -0.468 local terms energy: -159.869525 where: bonds (distance) C4'-P energy: -36.296 bonds (distance) P-C4' energy: -38.301 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.495 (S_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: 362 Temperature: 0.900000 Total energy: -792.300493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.300493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.437984 (E_RNA) where: Base-Base interactions energy: -540.701 where: short stacking energy: -238.753 Base-Backbone interact. energy: -0.143 local terms energy: -251.593597 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -52.179 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -80.013 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -773.504326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.504326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.635513 (E_RNA) where: Base-Base interactions energy: -515.661 where: short stacking energy: -230.132 Base-Backbone interact. energy: -0.881 local terms energy: -257.093877 where: bonds (distance) C4'-P energy: -47.965 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -55.647 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -751.516026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.516026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.845366 (E_RNA) where: Base-Base interactions energy: -501.243 where: short stacking energy: -219.420 Base-Backbone interact. energy: -0.616 local terms energy: -249.986953 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -45.980 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -70.287 Dist. restrs. and SS energy: 0.329 (S_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: 362 Temperature: 1.050000 Total energy: -663.895813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.895813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.063236 (E_RNA) where: Base-Base interactions energy: -446.436 where: short stacking energy: -183.810 Base-Backbone interact. energy: -0.238 local terms energy: -217.389155 where: bonds (distance) C4'-P energy: -38.248 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -64.256 Dist. restrs. and SS energy: 0.167 (S_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: 362 Temperature: 1.100000 Total energy: -679.823185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.823185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.258873 (E_RNA) where: Base-Base interactions energy: -463.924 where: short stacking energy: -210.082 Base-Backbone interact. energy: -0.137 local terms energy: -216.197262 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -61.244 Dist. restrs. and SS energy: 0.436 (S_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: 362 Temperature: 1.150000 Total energy: -603.714911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.714911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.028055 (E_RNA) where: Base-Base interactions energy: -402.451 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.323 local terms energy: -201.254066 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.313 (S_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: 362 Temperature: 1.200000 Total energy: -555.644323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.644323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.458923 (E_RNA) where: Base-Base interactions energy: -359.192 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.694 local terms energy: -196.572419 where: bonds (distance) C4'-P energy: -37.999 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 0.815 (S_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: 362 Temperature: 1.250000 Total energy: -493.364797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.364797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.783700 (E_RNA) where: Base-Base interactions energy: -313.574 where: short stacking energy: -137.020 Base-Backbone interact. energy: 1.295 local terms energy: -181.504673 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -48.348 flat angles C4'-P-C4' energy: -37.581 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -461.391266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.391266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.978235 (E_RNA) where: Base-Base interactions energy: -284.479 where: short stacking energy: -110.104 Base-Backbone interact. energy: 1.095 local terms energy: -179.594019 where: bonds (distance) C4'-P energy: -39.142 bonds (distance) P-C4' energy: -48.251 flat angles C4'-P-C4' energy: -47.617 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -24.043 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -463.192020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.192020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.365728 (E_RNA) where: Base-Base interactions energy: -299.203 where: short stacking energy: -137.557 Base-Backbone interact. energy: -2.275 local terms energy: -161.887722 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -40.026 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.174 (S_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: 363 Temperature: 0.900000 Total energy: -811.136935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.136935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.189631 (E_RNA) where: Base-Base interactions energy: -540.484 where: short stacking energy: -241.236 Base-Backbone interact. energy: -0.385 local terms energy: -270.320558 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -52.401 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -35.116 tors. eta vs tors. theta energy: -77.540 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -770.696708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.696708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.003601 (E_RNA) where: Base-Base interactions energy: -530.703 where: short stacking energy: -232.319 Base-Backbone interact. energy: 0.235 local terms energy: -240.535459 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -72.471 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -758.437825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.437825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.837233 (E_RNA) where: Base-Base interactions energy: -514.341 where: short stacking energy: -225.659 Base-Backbone interact. energy: -0.459 local terms energy: -244.037666 where: bonds (distance) C4'-P energy: -39.580 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -56.442 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -72.948 Dist. restrs. and SS energy: 0.399 (S_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: 363 Temperature: 1.050000 Total energy: -699.817707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.817707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.978336 (E_RNA) where: Base-Base interactions energy: -478.069 where: short stacking energy: -191.613 Base-Backbone interact. energy: -0.389 local terms energy: -221.520695 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -49.631 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -54.845 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -641.068972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.068972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.149416 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -190.078 Base-Backbone interact. energy: -0.295 local terms energy: -215.465038 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -59.771 Dist. restrs. and SS energy: 0.080 (S_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: 363 Temperature: 1.150000 Total energy: -565.700071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.700071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.812028 (E_RNA) where: Base-Base interactions energy: -368.049 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.759 local terms energy: -198.004179 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -38.260 flat angles C4'-P-C4' energy: -41.674 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 1.112 (S_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: 363 Temperature: 1.200000 Total energy: -588.628332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.628332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.788635 (E_RNA) where: Base-Base interactions energy: -389.224 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.556 local terms energy: -199.008215 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -36.219 flat angles C4'-P-C4' energy: -48.241 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -498.020327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.020327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.915772 (E_RNA) where: Base-Base interactions energy: -317.741 where: short stacking energy: -141.212 Base-Backbone interact. energy: -0.566 local terms energy: -180.608931 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -459.350602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.350602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.754919 (E_RNA) where: Base-Base interactions energy: -286.736 where: short stacking energy: -123.420 Base-Backbone interact. energy: -1.436 local terms energy: -171.582438 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -38.769 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -431.779772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.779772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.460392 (E_RNA) where: Base-Base interactions energy: -288.712 where: short stacking energy: -108.285 Base-Backbone interact. energy: 1.058 local terms energy: -144.806825 where: bonds (distance) C4'-P energy: -33.710 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -29.102 tors. eta vs tors. theta energy: -17.412 Dist. restrs. and SS energy: 0.681 (S_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: 364 Temperature: 0.900000 Total energy: -795.747321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.747321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.979541 (E_RNA) where: Base-Base interactions energy: -526.636 where: short stacking energy: -231.191 Base-Backbone interact. energy: 0.969 local terms energy: -270.312713 where: bonds (distance) C4'-P energy: -49.748 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -55.630 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -75.225 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -766.756864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.756864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.001365 (E_RNA) where: Base-Base interactions energy: -513.841 where: short stacking energy: -219.711 Base-Backbone interact. energy: 0.015 local terms energy: -253.174528 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -757.431482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.431482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.250251 (E_RNA) where: Base-Base interactions energy: -508.919 where: short stacking energy: -224.203 Base-Backbone interact. energy: -1.133 local terms energy: -248.198957 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -45.620 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -69.517 Dist. restrs. and SS energy: 0.819 (S_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: 364 Temperature: 1.050000 Total energy: -702.263374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.263374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.658810 (E_RNA) where: Base-Base interactions energy: -490.106 where: short stacking energy: -209.398 Base-Backbone interact. energy: -0.394 local terms energy: -212.159024 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -630.483618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.483618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.890868 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -167.996 Base-Backbone interact. energy: -1.241 local terms energy: -206.005012 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -46.551 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.407 (S_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: 364 Temperature: 1.150000 Total energy: -630.057406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.057406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.261892 (E_RNA) where: Base-Base interactions energy: -401.557 where: short stacking energy: -171.124 Base-Backbone interact. energy: -0.396 local terms energy: -228.308908 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -30.014 tors. eta vs tors. theta energy: -54.174 Dist. restrs. and SS energy: 0.204 (S_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: 364 Temperature: 1.200000 Total energy: -629.399131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.399131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.787538 (E_RNA) where: Base-Base interactions energy: -408.049 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.522 local terms energy: -221.216882 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -46.417 flat angles C4'-P-C4' energy: -42.676 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -54.616 Dist. restrs. and SS energy: 0.388 (S_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: 364 Temperature: 1.250000 Total energy: -520.478071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.478071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.001128 (E_RNA) where: Base-Base interactions energy: -326.244 where: short stacking energy: -145.794 Base-Backbone interact. energy: -0.779 local terms energy: -193.978908 where: bonds (distance) C4'-P energy: -46.077 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -472.189113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.189113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.524129 (E_RNA) where: Base-Base interactions energy: -302.745 where: short stacking energy: -135.010 Base-Backbone interact. energy: 1.006 local terms energy: -170.786080 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -454.809939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.809939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.495145 (E_RNA) where: Base-Base interactions energy: -295.885 where: short stacking energy: -132.018 Base-Backbone interact. energy: 1.482 local terms energy: -161.092064 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.685 (S_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: 365 Temperature: 0.900000 Total energy: -807.004304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.004304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.134828 (E_RNA) where: Base-Base interactions energy: -544.779 where: short stacking energy: -249.716 Base-Backbone interact. energy: 2.583 local terms energy: -264.938634 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -49.217 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -75.967 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -771.336987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.336987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.892805 (E_RNA) where: Base-Base interactions energy: -510.087 where: short stacking energy: -231.288 Base-Backbone interact. energy: -0.225 local terms energy: -261.580928 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -48.871 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -75.615 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -747.755735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.755735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.966102 (E_RNA) where: Base-Base interactions energy: -504.312 where: short stacking energy: -215.402 Base-Backbone interact. energy: -0.149 local terms energy: -243.505235 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: 0.210 (S_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: 365 Temperature: 1.050000 Total energy: -710.975318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.975318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.062376 (E_RNA) where: Base-Base interactions energy: -489.608 where: short stacking energy: -206.558 Base-Backbone interact. energy: -0.161 local terms energy: -221.293364 where: bonds (distance) C4'-P energy: -39.786 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -39.160 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -67.080 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -616.697005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.697005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.955112 (E_RNA) where: Base-Base interactions energy: -415.099 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.576 local terms energy: -201.279869 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.258 (S_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: 365 Temperature: 1.150000 Total energy: -607.846677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.846677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.245327 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -182.399 Base-Backbone interact. energy: 2.371 local terms energy: -210.050259 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -43.921 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -54.213 Dist. restrs. and SS energy: 0.399 (S_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: -592.524251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630820 (E_RNA) where: Base-Base interactions energy: -405.823 where: short stacking energy: -163.823 Base-Backbone interact. energy: -0.509 local terms energy: -186.298793 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -36.805 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -46.792 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -492.934561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.934561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.299816 (E_RNA) where: Base-Base interactions energy: -311.135 where: short stacking energy: -138.183 Base-Backbone interact. energy: 1.642 local terms energy: -183.806919 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -39.787 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -29.280 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. 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: -471.038511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.038511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.665641 (E_RNA) where: Base-Base interactions energy: -308.923 where: short stacking energy: -129.217 Base-Backbone interact. energy: -0.524 local terms energy: -163.218391 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -435.744567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.744567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.269789 (E_RNA) where: Base-Base interactions energy: -271.774 where: short stacking energy: -109.301 Base-Backbone interact. energy: -0.001 local terms energy: -164.495345 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -39.726 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.525 (S_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: 366 Temperature: 0.900000 Total energy: -806.831246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.831246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.513235 (E_RNA) where: Base-Base interactions energy: -550.887 where: short stacking energy: -252.786 Base-Backbone interact. energy: -0.048 local terms energy: -256.578402 where: bonds (distance) C4'-P energy: -45.875 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -48.710 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -80.177 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -756.215868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.215868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.658633 (E_RNA) where: Base-Base interactions energy: -515.817 where: short stacking energy: -215.512 Base-Backbone interact. energy: -0.868 local terms energy: -239.973841 where: bonds (distance) C4'-P energy: -40.173 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -53.160 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -68.305 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -750.001071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.001071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.512851 (E_RNA) where: Base-Base interactions energy: -494.570 where: short stacking energy: -213.445 Base-Backbone interact. energy: -0.166 local terms energy: -255.776682 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -55.423 flat angles P-C4'-P energy: -37.334 tors. eta vs tors. theta energy: -71.786 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -712.030121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.030121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.367640 (E_RNA) where: Base-Base interactions energy: -487.721 where: short stacking energy: -183.488 Base-Backbone interact. energy: -0.745 local terms energy: -223.901818 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -41.338 flat angles C4'-P-C4' energy: -49.114 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -53.588 Dist. restrs. and SS energy: 0.338 (S_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: 366 Temperature: 1.100000 Total energy: -604.527361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.527361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.575209 (E_RNA) where: Base-Base interactions energy: -415.008 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.153 local terms energy: -189.413563 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -47.784 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. 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: -619.057361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.057361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.290162 (E_RNA) where: Base-Base interactions energy: -417.951 where: short stacking energy: -169.653 Base-Backbone interact. energy: -0.332 local terms energy: -201.006520 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -28.541 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.233 (S_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: -619.646946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.646946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.745617 (E_RNA) where: Base-Base interactions energy: -421.895 where: short stacking energy: -177.192 Base-Backbone interact. energy: -0.843 local terms energy: -197.007183 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -45.834 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -493.330987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.330987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.578198 (E_RNA) where: Base-Base interactions energy: -299.307 where: short stacking energy: -130.850 Base-Backbone interact. energy: -0.272 local terms energy: -193.999150 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -52.088 flat angles C4'-P-C4' energy: -36.665 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -500.659040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.659040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.846718 (E_RNA) where: Base-Base interactions energy: -317.425 where: short stacking energy: -139.405 Base-Backbone interact. energy: -1.282 local terms energy: -183.139161 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -38.218 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -431.736272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.736272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.995124 (E_RNA) where: Base-Base interactions energy: -282.697 where: short stacking energy: -117.490 Base-Backbone interact. energy: -1.226 local terms energy: -148.072019 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 0.259 (S_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: 367 Temperature: 0.900000 Total energy: -794.288664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.288664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.617761 (E_RNA) where: Base-Base interactions energy: -535.320 where: short stacking energy: -238.305 Base-Backbone interact. energy: 0.450 local terms energy: -259.747735 where: bonds (distance) C4'-P energy: -40.725 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -79.149 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -778.564678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.564678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.735019 (E_RNA) where: Base-Base interactions energy: -529.243 where: short stacking energy: -237.637 Base-Backbone interact. energy: 0.369 local terms energy: -249.861472 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -56.803 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -742.773441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.773441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.251386 (E_RNA) where: Base-Base interactions energy: -502.317 where: short stacking energy: -218.499 Base-Backbone interact. energy: -0.287 local terms energy: -240.647274 where: bonds (distance) C4'-P energy: -41.601 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -56.090 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -68.209 Dist. restrs. and SS energy: 0.478 (S_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: 367 Temperature: 1.050000 Total energy: -729.326128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.326128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.478106 (E_RNA) where: Base-Base interactions energy: -492.121 where: short stacking energy: -208.620 Base-Backbone interact. energy: -0.504 local terms energy: -236.852468 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -61.864 Dist. restrs. and SS energy: 0.152 (S_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: 367 Temperature: 1.100000 Total energy: -619.865848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.865848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.043106 (E_RNA) where: Base-Base interactions energy: -414.491 where: short stacking energy: -172.170 Base-Backbone interact. energy: -1.341 local terms energy: -204.210816 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -37.099 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.177 (S_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: 367 Temperature: 1.150000 Total energy: -613.256090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.256090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.091524 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.374 local terms energy: -205.103129 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -569.324636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.324636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.438368 (E_RNA) where: Base-Base interactions energy: -373.535 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.966 local terms energy: -194.936741 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -43.129 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -478.698082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.698082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.994996 (E_RNA) where: Base-Base interactions energy: -301.231 where: short stacking energy: -135.451 Base-Backbone interact. energy: -0.480 local terms energy: -178.284330 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -24.341 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -476.686735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.686735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.800509 (E_RNA) where: Base-Base interactions energy: -302.888 where: short stacking energy: -133.972 Base-Backbone interact. energy: -1.338 local terms energy: -172.573703 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -438.169380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.169380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.235011 (E_RNA) where: Base-Base interactions energy: -271.769 where: short stacking energy: -123.866 Base-Backbone interact. energy: -0.658 local terms energy: -166.808060 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 1.066 (S_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: 368 Temperature: 0.900000 Total energy: -797.897214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.897214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.056274 (E_RNA) where: Base-Base interactions energy: -526.376 where: short stacking energy: -239.061 Base-Backbone interact. energy: -0.404 local terms energy: -271.276047 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -52.656 flat angles C4'-P-C4' energy: -57.700 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -80.012 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -757.658453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.658453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.012039 (E_RNA) where: Base-Base interactions energy: -502.860 where: short stacking energy: -214.560 Base-Backbone interact. energy: -0.436 local terms energy: -254.716194 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -52.393 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -67.345 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -748.813873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.813873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.296749 (E_RNA) where: Base-Base interactions energy: -500.673 where: short stacking energy: -236.369 Base-Backbone interact. energy: -0.643 local terms energy: -247.980145 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -36.322 tors. eta vs tors. theta energy: -68.891 Dist. restrs. and SS energy: 0.483 (S_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: 368 Temperature: 1.050000 Total energy: -735.535907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.535907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.694334 (E_RNA) where: Base-Base interactions energy: -489.706 where: short stacking energy: -215.653 Base-Backbone interact. energy: -1.067 local terms energy: -244.921028 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -53.508 flat angles P-C4'-P energy: -32.126 tors. eta vs tors. theta energy: -65.449 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -654.905614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.905614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.264655 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -187.437 Base-Backbone interact. energy: -0.383 local terms energy: -222.993273 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -48.852 flat angles C4'-P-C4' energy: -46.338 flat angles P-C4'-P energy: -30.427 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 0.359 (S_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: 368 Temperature: 1.150000 Total energy: -577.903296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.903296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.323369 (E_RNA) where: Base-Base interactions energy: -368.814 where: short stacking energy: -169.723 Base-Backbone interact. energy: 0.001 local terms energy: -209.510127 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -36.609 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -574.132751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.132751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192589 (E_RNA) where: Base-Base interactions energy: -384.144 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.681 local terms energy: -189.367456 where: bonds (distance) C4'-P energy: -39.629 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -491.232987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.232987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.800222 (E_RNA) where: Base-Base interactions energy: -323.437 where: short stacking energy: -150.638 Base-Backbone interact. energy: 2.357 local terms energy: -170.719633 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -43.847 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. 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: -506.395799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.395799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.823672 (E_RNA) where: Base-Base interactions energy: -340.527 where: short stacking energy: -134.832 Base-Backbone interact. energy: 3.486 local terms energy: -169.782350 where: bonds (distance) C4'-P energy: -35.936 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -37.524 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -26.804 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -439.366213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.366213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.815613 (E_RNA) where: Base-Base interactions energy: -280.253 where: short stacking energy: -103.690 Base-Backbone interact. energy: -1.736 local terms energy: -157.826494 where: bonds (distance) C4'-P energy: -37.450 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.449 (S_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: 369 Temperature: 0.900000 Total energy: -808.872675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.872675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.910666 (E_RNA) where: Base-Base interactions energy: -539.688 where: short stacking energy: -249.122 Base-Backbone interact. energy: -0.605 local terms energy: -268.617754 where: bonds (distance) C4'-P energy: -49.118 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -79.928 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -759.434351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.434351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.955386 (E_RNA) where: Base-Base interactions energy: -513.523 where: short stacking energy: -223.646 Base-Backbone interact. energy: -0.769 local terms energy: -245.663089 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -36.160 tors. eta vs tors. theta energy: -66.042 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -765.943191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.943191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.091890 (E_RNA) where: Base-Base interactions energy: -517.676 where: short stacking energy: -233.491 Base-Backbone interact. energy: -1.130 local terms energy: -247.286440 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -36.840 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -38.048 tors. eta vs tors. theta energy: -74.243 Dist. restrs. and SS energy: 0.149 (S_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: 369 Temperature: 1.050000 Total energy: -738.859097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.859097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.061140 (E_RNA) where: Base-Base interactions energy: -493.922 where: short stacking energy: -217.404 Base-Backbone interact. energy: -0.597 local terms energy: -244.542301 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -638.690775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.690775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.994838 (E_RNA) where: Base-Base interactions energy: -422.919 where: short stacking energy: -186.918 Base-Backbone interact. energy: -1.735 local terms energy: -214.341068 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -46.706 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -55.844 Dist. restrs. and SS energy: 0.304 (S_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: 369 Temperature: 1.150000 Total energy: -609.195180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.195180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.873947 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -160.480 Base-Backbone interact. energy: -0.568 local terms energy: -218.449359 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -37.986 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -607.985407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.985407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.904393 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -171.054 Base-Backbone interact. energy: 1.064 local terms energy: -208.919741 where: bonds (distance) C4'-P energy: -37.968 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -470.119241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.119241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.936014 (E_RNA) where: Base-Base interactions energy: -297.411 where: short stacking energy: -145.226 Base-Backbone interact. energy: 0.679 local terms energy: -174.204068 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. 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: -471.020929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.020929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.476839 (E_RNA) where: Base-Base interactions energy: -324.264 where: short stacking energy: -132.524 Base-Backbone interact. energy: -0.826 local terms energy: -146.386939 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -36.709 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -432.201710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.201710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.460730 (E_RNA) where: Base-Base interactions energy: -272.374 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.152 local terms energy: -162.934163 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 3.259 (S_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: 370 Temperature: 0.900000 Total energy: -782.977763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.977763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.036749 (E_RNA) where: Base-Base interactions energy: -525.364 where: short stacking energy: -229.848 Base-Backbone interact. energy: -0.225 local terms energy: -257.447369 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -53.532 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -75.155 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -751.780882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.780882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.062408 (E_RNA) where: Base-Base interactions energy: -514.449 where: short stacking energy: -210.981 Base-Backbone interact. energy: -0.272 local terms energy: -237.341905 where: bonds (distance) C4'-P energy: -39.311 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -68.579 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -743.469123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.469123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.664656 (E_RNA) where: Base-Base interactions energy: -492.388 where: short stacking energy: -220.728 Base-Backbone interact. energy: -0.709 local terms energy: -250.568211 where: bonds (distance) C4'-P energy: -42.281 bonds (distance) P-C4' energy: -46.940 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: 0.196 (S_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: 370 Temperature: 1.050000 Total energy: -736.383483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.383483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.438250 (E_RNA) where: Base-Base interactions energy: -489.750 where: short stacking energy: -212.160 Base-Backbone interact. energy: -0.089 local terms energy: -246.598743 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -39.055 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -37.084 tors. eta vs tors. theta energy: -69.945 Dist. restrs. and SS energy: 0.055 (S_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: 370 Temperature: 1.100000 Total energy: -666.099082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.099082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.154619 (E_RNA) where: Base-Base interactions energy: -442.468 where: short stacking energy: -179.180 Base-Backbone interact. energy: -0.237 local terms energy: -223.450387 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -50.747 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -53.156 Dist. restrs. and SS energy: 0.056 (S_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: 370 Temperature: 1.150000 Total energy: -646.152908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.152908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.323492 (E_RNA) where: Base-Base interactions energy: -436.152 where: short stacking energy: -194.657 Base-Backbone interact. energy: -0.749 local terms energy: -209.421863 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -53.961 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -619.796004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.796004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.949444 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -173.370 Base-Backbone interact. energy: -1.277 local terms energy: -211.444924 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -54.158 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -471.842170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.842170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.313124 (E_RNA) where: Base-Base interactions energy: -305.503 where: short stacking energy: -128.944 Base-Backbone interact. energy: 1.583 local terms energy: -168.392665 where: bonds (distance) C4'-P energy: -39.011 bonds (distance) P-C4' energy: -37.120 flat angles C4'-P-C4' energy: -40.348 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -24.436 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. 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: -489.519540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.519540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.732934 (E_RNA) where: Base-Base interactions energy: -319.860 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.349 local terms energy: -169.523927 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -42.600 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -457.048148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.048148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.363290 (E_RNA) where: Base-Base interactions energy: -285.693 where: short stacking energy: -122.938 Base-Backbone interact. energy: 0.145 local terms energy: -172.815079 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -27.863 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 1.315 (S_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: 371 Temperature: 0.900000 Total energy: -796.872331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.872331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.911364 (E_RNA) where: Base-Base interactions energy: -530.912 where: short stacking energy: -227.539 Base-Backbone interact. energy: -0.500 local terms energy: -265.499785 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -45.444 tors. eta vs tors. theta energy: -73.272 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -769.613738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.613738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.769375 (E_RNA) where: Base-Base interactions energy: -519.509 where: short stacking energy: -229.857 Base-Backbone interact. energy: -0.052 local terms energy: -250.209017 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -57.351 flat angles P-C4'-P energy: -40.642 tors. eta vs tors. theta energy: -76.305 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -726.105653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.105653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.485190 (E_RNA) where: Base-Base interactions energy: -501.759 where: short stacking energy: -222.172 Base-Backbone interact. energy: 2.431 local terms energy: -227.157848 where: bonds (distance) C4'-P energy: -35.403 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -64.996 Dist. restrs. and SS energy: 0.380 (S_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: 371 Temperature: 1.050000 Total energy: -718.462710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.462710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.799899 (E_RNA) where: Base-Base interactions energy: -482.562 where: short stacking energy: -212.299 Base-Backbone interact. energy: -0.132 local terms energy: -236.105616 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -67.279 Dist. restrs. and SS energy: 0.337 (S_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: 371 Temperature: 1.100000 Total energy: -675.790737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.790737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.243634 (E_RNA) where: Base-Base interactions energy: -459.400 where: short stacking energy: -199.035 Base-Backbone interact. energy: 1.596 local terms energy: -218.439426 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -60.023 Dist. restrs. and SS energy: 0.453 (S_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: 371 Temperature: 1.150000 Total energy: -613.470529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.470529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.607608 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -171.974 Base-Backbone interact. energy: 0.106 local terms energy: -209.687713 where: bonds (distance) C4'-P energy: -43.255 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -45.511 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -592.140490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.140490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.272161 (E_RNA) where: Base-Base interactions energy: -419.741 where: short stacking energy: -182.899 Base-Backbone interact. energy: -0.192 local terms energy: -172.338973 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -36.611 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -473.657105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.657105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.832572 (E_RNA) where: Base-Base interactions energy: -298.383 where: short stacking energy: -124.309 Base-Backbone interact. energy: -1.139 local terms energy: -175.310544 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. 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: -472.819888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.819888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.212588 (E_RNA) where: Base-Base interactions energy: -301.085 where: short stacking energy: -125.903 Base-Backbone interact. energy: -0.613 local terms energy: -171.514497 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -30.576 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -446.203157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.203157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.648377 (E_RNA) where: Base-Base interactions energy: -284.458 where: short stacking energy: -122.056 Base-Backbone interact. energy: -0.401 local terms energy: -161.789674 where: bonds (distance) C4'-P energy: -33.511 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -792.407929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.407929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.945549 (E_RNA) where: Base-Base interactions energy: -541.676 where: short stacking energy: -239.109 Base-Backbone interact. energy: -0.181 local terms energy: -251.089316 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -49.934 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -81.997 Dist. restrs. and SS energy: 0.538 (S_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: 372 Temperature: 0.950000 Total energy: -764.326963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.326963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.488524 (E_RNA) where: Base-Base interactions energy: -518.163 where: short stacking energy: -229.859 Base-Backbone interact. energy: 1.024 local terms energy: -247.349273 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -71.637 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -739.023773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.023773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.282007 (E_RNA) where: Base-Base interactions energy: -497.715 where: short stacking energy: -200.542 Base-Backbone interact. energy: -0.772 local terms energy: -240.795681 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 0.258 (S_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: 372 Temperature: 1.050000 Total energy: -708.456853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.456853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.493182 (E_RNA) where: Base-Base interactions energy: -477.356 where: short stacking energy: -193.671 Base-Backbone interact. energy: -0.829 local terms energy: -230.308420 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -58.616 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -614.500540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.500540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.640836 (E_RNA) where: Base-Base interactions energy: -402.905 where: short stacking energy: -174.872 Base-Backbone interact. energy: 0.346 local terms energy: -212.082428 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -52.158 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -42.223 Dist. restrs. and SS energy: 0.140 (S_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: 372 Temperature: 1.150000 Total energy: -645.731068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.731068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.386618 (E_RNA) where: Base-Base interactions energy: -427.978 where: short stacking energy: -171.717 Base-Backbone interact. energy: -1.019 local terms energy: -217.389794 where: bonds (distance) C4'-P energy: -45.733 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -55.146 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -578.325439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.325439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.766935 (E_RNA) where: Base-Base interactions energy: -369.442 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.661 local terms energy: -208.663372 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -509.022288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.022288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.324612 (E_RNA) where: Base-Base interactions energy: -311.652 where: short stacking energy: -138.900 Base-Backbone interact. energy: -0.189 local terms energy: -197.483779 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -29.608 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. 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: -486.716612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.716612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.257113 (E_RNA) where: Base-Base interactions energy: -322.083 where: short stacking energy: -127.910 Base-Backbone interact. energy: -0.426 local terms energy: -164.748259 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -39.556 flat angles C4'-P-C4' energy: -40.385 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -447.248997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.248997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.239743 (E_RNA) where: Base-Base interactions energy: -275.862 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.246 local terms energy: -173.131292 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -36.050 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -804.698979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.698979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.947062 (E_RNA) where: Base-Base interactions energy: -525.970 where: short stacking energy: -242.914 Base-Backbone interact. energy: -0.258 local terms energy: -278.719125 where: bonds (distance) C4'-P energy: -53.434 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -77.020 Dist. restrs. and SS energy: 0.248 (S_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: 373 Temperature: 0.950000 Total energy: -776.734118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.734118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.798172 (E_RNA) where: Base-Base interactions energy: -520.611 where: short stacking energy: -237.798 Base-Backbone interact. energy: -0.063 local terms energy: -256.123923 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -41.928 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -735.196861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.196861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.584283 (E_RNA) where: Base-Base interactions energy: -489.453 where: short stacking energy: -213.903 Base-Backbone interact. energy: 0.169 local terms energy: -246.300005 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -52.185 flat angles P-C4'-P energy: -38.215 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: 0.387 (S_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: 373 Temperature: 1.050000 Total energy: -730.063466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.063466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.340382 (E_RNA) where: Base-Base interactions energy: -498.443 where: short stacking energy: -209.876 Base-Backbone interact. energy: -0.289 local terms energy: -231.608228 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -50.487 flat angles P-C4'-P energy: -39.356 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -621.721694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.721694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.916532 (E_RNA) where: Base-Base interactions energy: -421.116 where: short stacking energy: -187.627 Base-Backbone interact. energy: -0.582 local terms energy: -200.218614 where: bonds (distance) C4'-P energy: -39.254 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -39.314 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.195 (S_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: 373 Temperature: 1.150000 Total energy: -649.629407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.629407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.818424 (E_RNA) where: Base-Base interactions energy: -426.373 where: short stacking energy: -185.092 Base-Backbone interact. energy: 0.523 local terms energy: -223.968349 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -573.504893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781829 (E_RNA) where: Base-Base interactions energy: -396.257 where: short stacking energy: -159.868 Base-Backbone interact. energy: 0.026 local terms energy: -177.551087 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -39.454 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -518.342466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.342466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.222021 (E_RNA) where: Base-Base interactions energy: -331.503 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.734 local terms energy: -186.984815 where: bonds (distance) C4'-P energy: -35.294 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -461.412987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.412987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.639263 (E_RNA) where: Base-Base interactions energy: -286.677 where: short stacking energy: -121.013 Base-Backbone interact. energy: -0.318 local terms energy: -175.643941 where: bonds (distance) C4'-P energy: -30.169 bonds (distance) P-C4' energy: -41.082 flat angles C4'-P-C4' energy: -47.046 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -443.499709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.499709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.627436 (E_RNA) where: Base-Base interactions energy: -286.918 where: short stacking energy: -114.658 Base-Backbone interact. energy: 0.391 local terms energy: -161.100269 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -46.458 flat angles C4'-P-C4' energy: -39.100 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -812.318286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.318286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.407744 (E_RNA) where: Base-Base interactions energy: -540.698 where: short stacking energy: -242.853 Base-Backbone interact. energy: -0.051 local terms energy: -271.659374 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -49.626 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -81.801 Dist. restrs. and SS energy: 0.089 (S_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: 374 Temperature: 0.950000 Total energy: -776.358196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.358196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.547031 (E_RNA) where: Base-Base interactions energy: -521.296 where: short stacking energy: -232.136 Base-Backbone interact. energy: -0.159 local terms energy: -255.092280 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -73.114 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -727.537007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.537007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.022359 (E_RNA) where: Base-Base interactions energy: -491.759 where: short stacking energy: -212.670 Base-Backbone interact. energy: 1.109 local terms energy: -237.372242 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -55.349 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -73.183 Dist. restrs. and SS energy: 0.485 (S_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: 374 Temperature: 1.050000 Total energy: -715.437928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.437928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.738221 (E_RNA) where: Base-Base interactions energy: -479.503 where: short stacking energy: -202.656 Base-Backbone interact. energy: 0.309 local terms energy: -236.544407 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -34.527 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: 0.300 (S_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: 374 Temperature: 1.100000 Total energy: -668.617272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.617272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.891011 (E_RNA) where: Base-Base interactions energy: -460.048 where: short stacking energy: -200.404 Base-Backbone interact. energy: -0.398 local terms energy: -208.444868 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -28.532 tors. eta vs tors. theta energy: -63.639 Dist. restrs. and SS energy: 0.274 (S_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: 374 Temperature: 1.150000 Total energy: -640.512653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.512653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.901264 (E_RNA) where: Base-Base interactions energy: -422.518 where: short stacking energy: -194.356 Base-Backbone interact. energy: -0.813 local terms energy: -217.570591 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -40.251 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -59.693 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -557.639023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.639023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.244695 (E_RNA) where: Base-Base interactions energy: -381.164 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.493 local terms energy: -176.587494 where: bonds (distance) C4'-P energy: -38.527 bonds (distance) P-C4' energy: -36.186 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.606 (S_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: 374 Temperature: 1.250000 Total energy: -512.400007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.400007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.062670 (E_RNA) where: Base-Base interactions energy: -336.079 where: short stacking energy: -154.421 Base-Backbone interact. energy: 0.436 local terms energy: -177.420299 where: bonds (distance) C4'-P energy: -40.644 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -473.858359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.858359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.400916 (E_RNA) where: Base-Base interactions energy: -289.651 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.294 local terms energy: -184.456105 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -53.076 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -463.592493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.592493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.560021 (E_RNA) where: Base-Base interactions energy: -301.742 where: short stacking energy: -118.791 Base-Backbone interact. energy: -0.286 local terms energy: -164.531883 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -39.024 flat angles C4'-P-C4' energy: -38.819 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -815.645905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.645905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.735579 (E_RNA) where: Base-Base interactions energy: -542.701 where: short stacking energy: -237.449 Base-Backbone interact. energy: -0.722 local terms energy: -272.313165 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -61.621 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -77.373 Dist. restrs. and SS energy: 0.090 (S_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: -784.121296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.121296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.425454 (E_RNA) where: Base-Base interactions energy: -525.112 where: short stacking energy: -234.198 Base-Backbone interact. energy: -0.040 local terms energy: -259.274128 where: bonds (distance) C4'-P energy: -49.091 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -56.073 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -79.443 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -717.561969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.561969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.773583 (E_RNA) where: Base-Base interactions energy: -485.704 where: short stacking energy: -200.961 Base-Backbone interact. energy: -0.412 local terms energy: -231.657916 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -55.888 flat angles C4'-P-C4' energy: -37.940 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -66.290 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. 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: -706.237675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.237675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.316299 (E_RNA) where: Base-Base interactions energy: -464.921 where: short stacking energy: -197.717 Base-Backbone interact. energy: 2.141 local terms energy: -243.535815 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -48.921 flat angles C4'-P-C4' energy: -49.750 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -67.081 Dist. restrs. and SS energy: 0.079 (S_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: 375 Temperature: 1.100000 Total energy: -698.594048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.594048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.734377 (E_RNA) where: Base-Base interactions energy: -474.839 where: short stacking energy: -193.226 Base-Backbone interact. energy: -0.867 local terms energy: -223.028628 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -46.246 flat angles C4'-P-C4' energy: -53.080 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -58.993 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -609.043797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.043797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.253468 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.229 local terms energy: -207.385279 where: bonds (distance) C4'-P energy: -43.067 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -40.209 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.210 (S_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: 375 Temperature: 1.200000 Total energy: -586.443664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.443664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.772654 (E_RNA) where: Base-Base interactions energy: -379.109 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.948 local terms energy: -206.715006 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -41.527 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -487.096616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.096616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.900235 (E_RNA) where: Base-Base interactions energy: -311.709 where: short stacking energy: -137.982 Base-Backbone interact. energy: -1.330 local terms energy: -174.861035 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -29.611 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -445.716048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.716048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.843932 (E_RNA) where: Base-Base interactions energy: -296.633 where: short stacking energy: -130.437 Base-Backbone interact. energy: -0.941 local terms energy: -149.270499 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -39.693 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -20.238 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -445.311124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.311124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.300600 (E_RNA) where: Base-Base interactions energy: -270.837 where: short stacking energy: -116.861 Base-Backbone interact. energy: 1.333 local terms energy: -176.796127 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -40.264 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -785.593917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.593917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.990745 (E_RNA) where: Base-Base interactions energy: -539.815 where: short stacking energy: -237.708 Base-Backbone interact. energy: 1.467 local terms energy: -247.643351 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -52.780 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -29.121 tors. eta vs tors. theta energy: -75.556 Dist. restrs. and SS energy: 0.397 (S_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: -789.407761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.407761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.486423 (E_RNA) where: Base-Base interactions energy: -527.019 where: short stacking energy: -245.700 Base-Backbone interact. energy: -0.219 local terms energy: -262.247877 where: bonds (distance) C4'-P energy: -43.286 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -55.557 flat angles P-C4'-P energy: -39.097 tors. eta vs tors. theta energy: -80.642 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -749.195133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.195133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.546734 (E_RNA) where: Base-Base interactions energy: -505.699 where: short stacking energy: -208.418 Base-Backbone interact. energy: -0.589 local terms energy: -243.258705 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -731.099596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.099596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.386099 (E_RNA) where: Base-Base interactions energy: -508.277 where: short stacking energy: -219.112 Base-Backbone interact. energy: 0.566 local terms energy: -223.675222 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -51.388 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -69.222 Dist. restrs. and SS energy: 0.287 (S_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: 376 Temperature: 1.100000 Total energy: -690.311996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.311996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.016217 (E_RNA) where: Base-Base interactions energy: -482.938 where: short stacking energy: -201.510 Base-Backbone interact. energy: -0.858 local terms energy: -207.219942 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -24.559 tors. eta vs tors. theta energy: -58.133 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -610.678414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.678414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.422799 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -175.464 Base-Backbone interact. energy: -1.206 local terms energy: -205.147182 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -36.368 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.744 (S_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: 376 Temperature: 1.200000 Total energy: -613.899816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.899816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.520095 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -175.070 Base-Backbone interact. energy: -0.269 local terms energy: -208.355974 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -53.638 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -52.546 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -490.388372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.388372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.725275 (E_RNA) where: Base-Base interactions energy: -311.480 where: short stacking energy: -132.526 Base-Backbone interact. energy: -0.438 local terms energy: -178.807261 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -480.184685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.184685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.476619 (E_RNA) where: Base-Base interactions energy: -313.529 where: short stacking energy: -134.647 Base-Backbone interact. energy: 1.212 local terms energy: -168.159599 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -41.579 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -34.250 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -434.073767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.073767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.828759 (E_RNA) where: Base-Base interactions energy: -265.970 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.793 local terms energy: -168.066442 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -40.503 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -791.755190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.755190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.881469 (E_RNA) where: Base-Base interactions energy: -533.263 where: short stacking energy: -238.577 Base-Backbone interact. energy: -0.516 local terms energy: -258.102323 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -54.522 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -74.793 Dist. restrs. and SS energy: 0.126 (S_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: 377 Temperature: 0.950000 Total energy: -778.922053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.922053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.400446 (E_RNA) where: Base-Base interactions energy: -523.180 where: short stacking energy: -238.750 Base-Backbone interact. energy: -0.086 local terms energy: -256.134175 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -56.052 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -76.754 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -745.295001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.295001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.735878 (E_RNA) where: Base-Base interactions energy: -499.376 where: short stacking energy: -230.993 Base-Backbone interact. energy: -0.040 local terms energy: -246.320384 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -70.320 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -725.203752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.203752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.599269 (E_RNA) where: Base-Base interactions energy: -488.775 where: short stacking energy: -211.855 Base-Backbone interact. energy: -0.047 local terms energy: -236.777681 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -50.612 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -26.693 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: 0.396 (S_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: 377 Temperature: 1.100000 Total energy: -687.723330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.723330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.149218 (E_RNA) where: Base-Base interactions energy: -466.751 where: short stacking energy: -202.353 Base-Backbone interact. energy: -0.797 local terms energy: -220.601288 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -58.335 Dist. restrs. and SS energy: 0.426 (S_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: -641.379148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.379148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.420350 (E_RNA) where: Base-Base interactions energy: -413.514 where: short stacking energy: -181.514 Base-Backbone interact. energy: -0.557 local terms energy: -228.349219 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -54.013 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -553.205340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.205340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.818265 (E_RNA) where: Base-Base interactions energy: -355.314 where: short stacking energy: -147.245 Base-Backbone interact. energy: -1.303 local terms energy: -197.201708 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -482.405397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.405397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.949183 (E_RNA) where: Base-Base interactions energy: -311.951 where: short stacking energy: -138.224 Base-Backbone interact. energy: 0.971 local terms energy: -171.969410 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -38.457 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -464.045673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.045673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.671879 (E_RNA) where: Base-Base interactions energy: -285.934 where: short stacking energy: -131.790 Base-Backbone interact. energy: -1.163 local terms energy: -177.574898 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -427.088669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.088669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.011255 (E_RNA) where: Base-Base interactions energy: -271.271 where: short stacking energy: -115.763 Base-Backbone interact. energy: 0.061 local terms energy: -156.800823 where: bonds (distance) C4'-P energy: -35.629 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -19.885 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -798.084800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.084800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.336516 (E_RNA) where: Base-Base interactions energy: -542.827 where: short stacking energy: -229.005 Base-Backbone interact. energy: -0.089 local terms energy: -255.420724 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -71.038 Dist. restrs. and SS energy: 0.252 (S_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: 378 Temperature: 0.950000 Total energy: -765.583215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.583215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.720581 (E_RNA) where: Base-Base interactions energy: -519.217 where: short stacking energy: -238.314 Base-Backbone interact. energy: -0.036 local terms energy: -246.467535 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -49.709 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -74.269 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -748.589009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.589009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.792164 (E_RNA) where: Base-Base interactions energy: -514.558 where: short stacking energy: -233.946 Base-Backbone interact. energy: -0.508 local terms energy: -233.726022 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -38.384 flat angles C4'-P-C4' energy: -49.057 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -72.486 Dist. restrs. and SS energy: 0.203 (S_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: 378 Temperature: 1.050000 Total energy: -712.932821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.932821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.626959 (E_RNA) where: Base-Base interactions energy: -493.005 where: short stacking energy: -203.439 Base-Backbone interact. energy: 1.390 local terms energy: -222.012233 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -49.479 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 0.694 (S_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: 378 Temperature: 1.100000 Total energy: -710.085786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.085786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.271918 (E_RNA) where: Base-Base interactions energy: -487.428 where: short stacking energy: -214.114 Base-Backbone interact. energy: -0.141 local terms energy: -222.702457 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -47.761 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -69.376 Dist. restrs. and SS energy: 0.186 (S_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: -607.591049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.591049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.671878 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -167.449 Base-Backbone interact. energy: 0.092 local terms energy: -199.542681 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -45.072 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -488.718030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.718030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057218 (E_RNA) where: Base-Base interactions energy: -319.282 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.437 local terms energy: -169.337412 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -532.284727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.885508 (E_RNA) where: Base-Base interactions energy: -355.974 where: short stacking energy: -147.418 Base-Backbone interact. energy: 1.534 local terms energy: -178.445697 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -39.440 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -469.309404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.309404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.148754 (E_RNA) where: Base-Base interactions energy: -310.526 where: short stacking energy: -123.388 Base-Backbone interact. energy: -0.657 local terms energy: -158.965067 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -37.473 flat angles P-C4'-P energy: -26.385 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -440.615852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.615852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.960937 (E_RNA) where: Base-Base interactions energy: -281.150 where: short stacking energy: -133.123 Base-Backbone interact. energy: -1.059 local terms energy: -158.751596 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -45.611 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -28.825 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -807.862208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.862208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.953653 (E_RNA) where: Base-Base interactions energy: -555.034 where: short stacking energy: -237.534 Base-Backbone interact. energy: 0.159 local terms energy: -253.077999 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -37.835 flat angles C4'-P-C4' energy: -55.355 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -76.410 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -769.247051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.247051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.696028 (E_RNA) where: Base-Base interactions energy: -507.234 where: short stacking energy: -223.978 Base-Backbone interact. energy: -0.173 local terms energy: -262.288996 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -42.026 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -79.996 Dist. restrs. and SS energy: 0.449 (S_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: -755.729458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.729458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.081515 (E_RNA) where: Base-Base interactions energy: -511.701 where: short stacking energy: -229.632 Base-Backbone interact. energy: -0.682 local terms energy: -243.697952 where: bonds (distance) C4'-P energy: -46.022 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -46.653 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -74.916 Dist. restrs. and SS energy: 0.352 (S_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: 379 Temperature: 1.050000 Total energy: -725.326907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.326907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.143041 (E_RNA) where: Base-Base interactions energy: -495.112 where: short stacking energy: -207.794 Base-Backbone interact. energy: -1.348 local terms energy: -229.683006 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -46.202 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -59.470 Dist. restrs. and SS energy: 0.816 (S_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: 379 Temperature: 1.100000 Total energy: -669.455227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.455227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.731457 (E_RNA) where: Base-Base interactions energy: -445.682 where: short stacking energy: -192.265 Base-Backbone interact. energy: -0.832 local terms energy: -223.217769 where: bonds (distance) C4'-P energy: -52.026 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: 0.276 (S_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: -616.561888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.561888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.819425 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -176.692 Base-Backbone interact. energy: -0.751 local terms energy: -223.865142 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -52.506 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -509.570607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.570607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.020528 (E_RNA) where: Base-Base interactions energy: -335.903 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.741 local terms energy: -173.376417 where: bonds (distance) C4'-P energy: -36.122 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -443.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.010407 (E_RNA) where: Base-Base interactions energy: -272.640 where: short stacking energy: -121.127 Base-Backbone interact. energy: -0.905 local terms energy: -170.465461 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -49.881 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -518.386962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.386962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.398388 (E_RNA) where: Base-Base interactions energy: -331.537 where: short stacking energy: -141.139 Base-Backbone interact. energy: -1.060 local terms energy: -186.800732 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -460.678146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.678146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.760934 (E_RNA) where: Base-Base interactions energy: -285.087 where: short stacking energy: -133.222 Base-Backbone interact. energy: -0.701 local terms energy: -175.972275 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -29.169 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -815.380631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.380631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.552924 (E_RNA) where: Base-Base interactions energy: -544.635 where: short stacking energy: -239.841 Base-Backbone interact. energy: -0.573 local terms energy: -270.344667 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -49.219 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -84.026 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -780.678145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.678145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.008085 (E_RNA) where: Base-Base interactions energy: -524.898 where: short stacking energy: -235.164 Base-Backbone interact. energy: 0.311 local terms energy: -256.421177 where: bonds (distance) C4'-P energy: -47.443 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -49.196 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -78.650 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -739.416030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.416030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.594473 (E_RNA) where: Base-Base interactions energy: -506.164 where: short stacking energy: -222.840 Base-Backbone interact. energy: -0.326 local terms energy: -233.104160 where: bonds (distance) C4'-P energy: -43.546 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -65.950 Dist. restrs. and SS energy: 0.178 (S_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: 380 Temperature: 1.050000 Total energy: -755.637043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.637043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.712731 (E_RNA) where: Base-Base interactions energy: -512.731 where: short stacking energy: -214.072 Base-Backbone interact. energy: -0.297 local terms energy: -242.685222 where: bonds (distance) C4'-P energy: -47.440 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -640.920222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.920222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.550076 (E_RNA) where: Base-Base interactions energy: -422.212 where: short stacking energy: -184.429 Base-Backbone interact. energy: 0.410 local terms energy: -219.748357 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -44.373 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -58.332 Dist. restrs. and SS energy: 0.630 (S_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: 380 Temperature: 1.150000 Total energy: -654.436420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.436420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.482199 (E_RNA) where: Base-Base interactions energy: -440.457 where: short stacking energy: -194.299 Base-Backbone interact. energy: 0.801 local terms energy: -214.825659 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -36.771 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -53.522 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -528.810821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.810821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.070539 (E_RNA) where: Base-Base interactions energy: -346.700 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.901 local terms energy: -182.469324 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -45.762 Dist. restrs. and SS energy: 1.260 (S_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: 380 Temperature: 1.250000 Total energy: -504.956468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.956468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.217227 (E_RNA) where: Base-Base interactions energy: -309.572 where: short stacking energy: -142.719 Base-Backbone interact. energy: -0.449 local terms energy: -195.196135 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -48.105 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -36.843 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -490.437605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.437605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.819353 (E_RNA) where: Base-Base interactions energy: -325.022 where: short stacking energy: -143.637 Base-Backbone interact. energy: -1.777 local terms energy: -166.020084 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -38.925 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 2.382 (S_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: 380 Temperature: 1.350000 Total energy: -470.264941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.264941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.669678 (E_RNA) where: Base-Base interactions energy: -321.257 where: short stacking energy: -128.789 Base-Backbone interact. energy: 4.595 local terms energy: -157.008080 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -38.989 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 3.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -821.955146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.955146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.303377 (E_RNA) where: Base-Base interactions energy: -550.985 where: short stacking energy: -250.909 Base-Backbone interact. energy: -0.254 local terms energy: -271.064302 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -82.639 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -774.264559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.264559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.361098 (E_RNA) where: Base-Base interactions energy: -527.687 where: short stacking energy: -229.322 Base-Backbone interact. energy: -0.020 local terms energy: -246.654463 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -50.879 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -73.973 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -742.786656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.786656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.904690 (E_RNA) where: Base-Base interactions energy: -496.348 where: short stacking energy: -219.413 Base-Backbone interact. energy: -0.805 local terms energy: -247.751548 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -46.454 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -68.251 Dist. restrs. and SS energy: 2.118 (S_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: 381 Temperature: 1.050000 Total energy: -739.302780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.302780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.568171 (E_RNA) where: Base-Base interactions energy: -502.667 where: short stacking energy: -215.117 Base-Backbone interact. energy: -1.117 local terms energy: -235.784544 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -653.677099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.677099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.298849 (E_RNA) where: Base-Base interactions energy: -425.600 where: short stacking energy: -192.529 Base-Backbone interact. energy: 1.533 local terms energy: -230.231696 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -53.835 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -57.345 Dist. restrs. and SS energy: 0.622 (S_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: 381 Temperature: 1.150000 Total energy: -669.091239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.091239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.294491 (E_RNA) where: Base-Base interactions energy: -452.095 where: short stacking energy: -194.721 Base-Backbone interact. energy: -0.664 local terms energy: -216.535763 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -46.889 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -525.729055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.729055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.734380 (E_RNA) where: Base-Base interactions energy: -332.395 where: short stacking energy: -148.217 Base-Backbone interact. energy: 0.700 local terms energy: -195.039731 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. 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: -486.778072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.778072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.876612 (E_RNA) where: Base-Base interactions energy: -305.860 where: short stacking energy: -139.537 Base-Backbone interact. energy: 2.898 local terms energy: -185.914671 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -38.109 flat angles P-C4'-P energy: -30.341 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. 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: -467.969695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.969695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.892957 (E_RNA) where: Base-Base interactions energy: -294.584 where: short stacking energy: -124.906 Base-Backbone interact. energy: -0.198 local terms energy: -174.110643 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -43.198 flat angles C4'-P-C4' energy: -38.698 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.923 (S_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: 381 Temperature: 1.350000 Total energy: -485.936749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.936749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.055657 (E_RNA) where: Base-Base interactions energy: -310.795 where: short stacking energy: -112.090 Base-Backbone interact. energy: 2.036 local terms energy: -178.296913 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -49.462 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -802.318179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.318179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.702062 (E_RNA) where: Base-Base interactions energy: -540.726 where: short stacking energy: -243.008 Base-Backbone interact. energy: -0.329 local terms energy: -261.646462 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -55.549 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -74.592 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -777.678143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.678143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.752529 (E_RNA) where: Base-Base interactions energy: -519.737 where: short stacking energy: -234.706 Base-Backbone interact. energy: -0.353 local terms energy: -257.662030 where: bonds (distance) C4'-P energy: -51.033 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -79.589 Dist. restrs. and SS energy: 0.074 (S_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: -744.373438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.373438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.466387 (E_RNA) where: Base-Base interactions energy: -497.615 where: short stacking energy: -207.594 Base-Backbone interact. energy: -0.293 local terms energy: -246.558395 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -51.360 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -73.144 Dist. restrs. and SS energy: 0.093 (S_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: 382 Temperature: 1.050000 Total energy: -743.565819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.565819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.382842 (E_RNA) where: Base-Base interactions energy: -512.860 where: short stacking energy: -212.808 Base-Backbone interact. energy: 0.850 local terms energy: -236.372379 where: bonds (distance) C4'-P energy: -42.268 bonds (distance) P-C4' energy: -39.772 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -67.381 Dist. restrs. and SS energy: 4.817 (S_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: 382 Temperature: 1.100000 Total energy: -710.038592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.038592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.562646 (E_RNA) where: Base-Base interactions energy: -472.896 where: short stacking energy: -214.000 Base-Backbone interact. energy: -0.843 local terms energy: -236.823617 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: 0.524 (S_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: 382 Temperature: 1.150000 Total energy: -620.011472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.011472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.550968 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -190.751 Base-Backbone interact. energy: 0.719 local terms energy: -198.961636 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -61.517 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -554.005631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.005631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535700 (E_RNA) where: Base-Base interactions energy: -359.298 where: short stacking energy: -163.147 Base-Backbone interact. energy: 1.283 local terms energy: -197.520967 where: bonds (distance) C4'-P energy: -34.733 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -46.914 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -42.271 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -477.647975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.769294 (E_RNA) where: Base-Base interactions energy: -303.665 where: short stacking energy: -132.456 Base-Backbone interact. energy: 1.256 local terms energy: -175.359528 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -38.492 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -491.421604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.421604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.602478 (E_RNA) where: Base-Base interactions energy: -319.409 where: short stacking energy: -141.670 Base-Backbone interact. energy: 4.275 local terms energy: -176.468235 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -42.613 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -443.002032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.002032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.499899 (E_RNA) where: Base-Base interactions energy: -286.941 where: short stacking energy: -140.558 Base-Backbone interact. energy: 2.329 local terms energy: -159.887121 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -39.606 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -808.519079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.519079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.770901 (E_RNA) where: Base-Base interactions energy: -546.445 where: short stacking energy: -246.878 Base-Backbone interact. energy: -0.204 local terms energy: -262.121944 where: bonds (distance) C4'-P energy: -41.147 bonds (distance) P-C4' energy: -45.325 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -84.109 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -776.865452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.865452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.031838 (E_RNA) where: Base-Base interactions energy: -527.009 where: short stacking energy: -227.693 Base-Backbone interact. energy: 1.295 local terms energy: -251.317390 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -52.102 flat angles C4'-P-C4' energy: -55.617 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -71.872 Dist. restrs. and SS energy: 0.166 (S_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: -764.153167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.153167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.584308 (E_RNA) where: Base-Base interactions energy: -514.220 where: short stacking energy: -229.663 Base-Backbone interact. energy: -0.020 local terms energy: -250.344533 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -48.289 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -76.452 Dist. restrs. and SS energy: 0.431 (S_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: 383 Temperature: 1.050000 Total energy: -727.957780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.957780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.301328 (E_RNA) where: Base-Base interactions energy: -483.845 where: short stacking energy: -207.032 Base-Backbone interact. energy: -0.309 local terms energy: -244.148063 where: bonds (distance) C4'-P energy: -49.487 bonds (distance) P-C4' energy: -43.887 flat angles C4'-P-C4' energy: -51.384 flat angles P-C4'-P energy: -38.348 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: 0.344 (S_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: 383 Temperature: 1.100000 Total energy: -729.628142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.628142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.193763 (E_RNA) where: Base-Base interactions energy: -502.000 where: short stacking energy: -203.905 Base-Backbone interact. energy: -0.388 local terms energy: -230.805781 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -40.446 flat angles C4'-P-C4' energy: -53.205 flat angles P-C4'-P energy: -31.766 tors. eta vs tors. theta energy: -61.598 Dist. restrs. and SS energy: 3.566 (S_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: 383 Temperature: 1.150000 Total energy: -608.927479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.927479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.516936 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -174.922 Base-Backbone interact. energy: -0.590 local terms energy: -208.019651 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -43.841 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -47.035 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -564.160505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.160505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861975 (E_RNA) where: Base-Base interactions energy: -376.206 where: short stacking energy: -168.871 Base-Backbone interact. energy: -0.570 local terms energy: -191.086115 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -40.753 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 3.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -512.786674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.786674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.644135 (E_RNA) where: Base-Base interactions energy: -316.344 where: short stacking energy: -153.970 Base-Backbone interact. energy: -1.041 local terms energy: -196.258908 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -40.289 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -459.322389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.322389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.134653 (E_RNA) where: Base-Base interactions energy: -285.612 where: short stacking energy: -133.067 Base-Backbone interact. energy: -0.829 local terms energy: -173.693754 where: bonds (distance) C4'-P energy: -38.996 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -433.236899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.236899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.037707 (E_RNA) where: Base-Base interactions energy: -277.699 where: short stacking energy: -117.015 Base-Backbone interact. energy: 0.800 local terms energy: -157.138666 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -36.735 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -811.694902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.694902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.729398 (E_RNA) where: Base-Base interactions energy: -536.124 where: short stacking energy: -245.214 Base-Backbone interact. energy: -1.242 local terms energy: -274.362938 where: bonds (distance) C4'-P energy: -52.407 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -41.701 tors. eta vs tors. theta energy: -82.753 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -771.702716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.702716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.776574 (E_RNA) where: Base-Base interactions energy: -518.470 where: short stacking energy: -233.308 Base-Backbone interact. energy: -0.794 local terms energy: -252.512306 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -72.477 Dist. restrs. and SS energy: 0.074 (S_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: 384 Temperature: 1.000000 Total energy: -725.903673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.903673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.164490 (E_RNA) where: Base-Base interactions energy: -480.887 where: short stacking energy: -201.147 Base-Backbone interact. energy: -0.053 local terms energy: -245.224234 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 0.261 (S_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: 384 Temperature: 1.050000 Total energy: -734.072088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.072088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.575592 (E_RNA) where: Base-Base interactions energy: -503.561 where: short stacking energy: -205.853 Base-Backbone interact. energy: -0.596 local terms energy: -230.417692 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -49.186 flat angles P-C4'-P energy: -37.048 tors. eta vs tors. theta energy: -61.681 Dist. restrs. and SS energy: 0.504 (S_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: 384 Temperature: 1.100000 Total energy: -694.247023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.247023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.595540 (E_RNA) where: Base-Base interactions energy: -470.161 where: short stacking energy: -207.185 Base-Backbone interact. energy: -0.811 local terms energy: -223.624233 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -49.059 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -66.690 Dist. restrs. and SS energy: 0.349 (S_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: 384 Temperature: 1.150000 Total energy: -627.521752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.521752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.797775 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -177.970 Base-Backbone interact. energy: -0.763 local terms energy: -217.333350 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -48.672 flat angles C4'-P-C4' energy: -48.896 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 3.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -527.621434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.621434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895786 (E_RNA) where: Base-Base interactions energy: -342.185 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.109 local terms energy: -185.601782 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -487.598382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.598382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.785211 (E_RNA) where: Base-Base interactions energy: -319.435 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.965 local terms energy: -167.385116 where: bonds (distance) C4'-P energy: -32.163 bonds (distance) P-C4' energy: -34.375 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. 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: -503.766339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.766339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.102076 (E_RNA) where: Base-Base interactions energy: -338.354 where: short stacking energy: -152.496 Base-Backbone interact. energy: -1.185 local terms energy: -164.562282 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -462.330241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.330241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.221933 (E_RNA) where: Base-Base interactions energy: -293.208 where: short stacking energy: -125.750 Base-Backbone interact. energy: -0.058 local terms energy: -169.955240 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -801.323026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.323026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.894942 (E_RNA) where: Base-Base interactions energy: -528.953 where: short stacking energy: -247.647 Base-Backbone interact. energy: -0.724 local terms energy: -272.218411 where: bonds (distance) C4'-P energy: -47.573 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -55.701 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -789.787516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.787516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.918077 (E_RNA) where: Base-Base interactions energy: -537.842 where: short stacking energy: -234.150 Base-Backbone interact. energy: -0.670 local terms energy: -251.405937 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -47.763 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -35.420 tors. eta vs tors. theta energy: -75.278 Dist. restrs. and SS energy: 0.131 (S_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: 385 Temperature: 1.000000 Total energy: -740.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.121882 (E_RNA) where: Base-Base interactions energy: -510.906 where: short stacking energy: -212.629 Base-Backbone interact. energy: -1.020 local terms energy: -229.196156 where: bonds (distance) C4'-P energy: -36.064 bonds (distance) P-C4' energy: -44.901 flat angles C4'-P-C4' energy: -57.367 flat angles P-C4'-P energy: -30.541 tors. eta vs tors. theta energy: -60.324 Dist. restrs. and SS energy: 0.222 (S_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: 385 Temperature: 1.050000 Total energy: -727.712729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.712729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.891329 (E_RNA) where: Base-Base interactions energy: -505.157 where: short stacking energy: -206.919 Base-Backbone interact. energy: -0.373 local terms energy: -222.360992 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -50.004 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -63.131 Dist. restrs. and SS energy: 0.179 (S_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: 385 Temperature: 1.100000 Total energy: -695.517063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.517063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.394975 (E_RNA) where: Base-Base interactions energy: -478.861 where: short stacking energy: -209.635 Base-Backbone interact. energy: -0.763 local terms energy: -216.771255 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 0.878 (S_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: 385 Temperature: 1.150000 Total energy: -637.728619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.728619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.900304 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -176.690 Base-Backbone interact. energy: -0.647 local terms energy: -226.565655 where: bonds (distance) C4'-P energy: -46.842 bonds (distance) P-C4' energy: -37.638 flat angles C4'-P-C4' energy: -53.064 flat angles P-C4'-P energy: -29.322 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -521.314375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.314375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.088177 (E_RNA) where: Base-Base interactions energy: -345.846 where: short stacking energy: -142.592 Base-Backbone interact. energy: 2.141 local terms energy: -178.382705 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -38.881 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -491.191143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.561006 (E_RNA) where: Base-Base interactions energy: -311.716 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.146 local terms energy: -179.698952 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. 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: -476.999128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.999128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.581709 (E_RNA) where: Base-Base interactions energy: -297.465 where: short stacking energy: -135.548 Base-Backbone interact. energy: 2.429 local terms energy: -182.545872 where: bonds (distance) C4'-P energy: -35.681 bonds (distance) P-C4' energy: -44.452 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -470.243959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.243959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.985152 (E_RNA) where: Base-Base interactions energy: -291.174 where: short stacking energy: -136.172 Base-Backbone interact. energy: -1.304 local terms energy: -178.507620 where: bonds (distance) C4'-P energy: -41.022 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -38.679 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -812.188997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.188997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.376376 (E_RNA) where: Base-Base interactions energy: -545.780 where: short stacking energy: -239.046 Base-Backbone interact. energy: -0.061 local terms energy: -266.535092 where: bonds (distance) C4'-P energy: -41.883 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -59.645 flat angles P-C4'-P energy: -37.998 tors. eta vs tors. theta energy: -82.824 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -766.734369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.734369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.026835 (E_RNA) where: Base-Base interactions energy: -515.319 where: short stacking energy: -232.796 Base-Backbone interact. energy: -0.377 local terms energy: -251.330418 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -72.315 Dist. restrs. and SS energy: 0.292 (S_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: 386 Temperature: 1.000000 Total energy: -758.676960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.676960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.931397 (E_RNA) where: Base-Base interactions energy: -515.335 where: short stacking energy: -222.955 Base-Backbone interact. energy: -0.431 local terms energy: -243.165297 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -49.066 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -61.576 Dist. restrs. and SS energy: 0.254 (S_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: 386 Temperature: 1.050000 Total energy: -722.552799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.552799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.691692 (E_RNA) where: Base-Base interactions energy: -496.659 where: short stacking energy: -214.289 Base-Backbone interact. energy: -0.101 local terms energy: -225.931316 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -49.498 flat angles P-C4'-P energy: -35.615 tors. eta vs tors. theta energy: -70.566 Dist. restrs. and SS energy: 0.139 (S_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: 386 Temperature: 1.100000 Total energy: -699.845657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.845657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.011336 (E_RNA) where: Base-Base interactions energy: -478.726 where: short stacking energy: -205.450 Base-Backbone interact. energy: 0.054 local terms energy: -221.340178 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -45.585 flat angles P-C4'-P energy: -34.343 tors. eta vs tors. theta energy: -66.817 Dist. restrs. and SS energy: 0.166 (S_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: 386 Temperature: 1.150000 Total energy: -637.659057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.659057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.795850 (E_RNA) where: Base-Base interactions energy: -407.467 where: short stacking energy: -195.425 Base-Backbone interact. energy: -0.140 local terms energy: -230.189609 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -60.652 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -546.554025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.554025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.951639 (E_RNA) where: Base-Base interactions energy: -353.275 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.849 local terms energy: -192.827375 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -29.241 tors. eta vs tors. theta energy: -44.427 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -473.784233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.784233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.031948 (E_RNA) where: Base-Base interactions energy: -308.724 where: short stacking energy: -140.849 Base-Backbone interact. energy: 0.416 local terms energy: -166.724392 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -39.583 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -497.039661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.039661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.511301 (E_RNA) where: Base-Base interactions energy: -318.393 where: short stacking energy: -141.880 Base-Backbone interact. energy: 0.241 local terms energy: -179.359293 where: bonds (distance) C4'-P energy: -36.491 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -47.228 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -429.758024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.758024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.353110 (E_RNA) where: Base-Base interactions energy: -274.873 where: short stacking energy: -109.287 Base-Backbone interact. energy: 1.992 local terms energy: -159.472220 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -821.280035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.280035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.558160 (E_RNA) where: Base-Base interactions energy: -547.457 where: short stacking energy: -241.964 Base-Backbone interact. energy: -1.078 local terms energy: -273.022547 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -56.199 flat angles C4'-P-C4' energy: -58.205 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -72.805 Dist. restrs. and SS energy: 0.278 (S_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: 387 Temperature: 0.950000 Total energy: -776.357238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.357238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.597941 (E_RNA) where: Base-Base interactions energy: -525.453 where: short stacking energy: -236.408 Base-Backbone interact. energy: -0.171 local terms energy: -250.974276 where: bonds (distance) C4'-P energy: -49.188 bonds (distance) P-C4' energy: -38.861 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -70.268 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. 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: -773.507793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.507793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.706811 (E_RNA) where: Base-Base interactions energy: -527.994 where: short stacking energy: -232.043 Base-Backbone interact. energy: -0.572 local terms energy: -245.141039 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -53.597 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -75.186 Dist. restrs. and SS energy: 0.199 (S_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: 387 Temperature: 1.050000 Total energy: -732.931539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.931539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.044273 (E_RNA) where: Base-Base interactions energy: -504.472 where: short stacking energy: -218.265 Base-Backbone interact. energy: -1.040 local terms energy: -227.532455 where: bonds (distance) C4'-P energy: -40.712 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: 0.113 (S_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: 387 Temperature: 1.100000 Total energy: -722.460854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.460854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.917236 (E_RNA) where: Base-Base interactions energy: -485.643 where: short stacking energy: -206.918 Base-Backbone interact. energy: 2.366 local terms energy: -239.640336 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -48.596 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -60.991 Dist. restrs. and SS energy: 0.456 (S_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: 387 Temperature: 1.150000 Total energy: -644.067949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.067949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.557075 (E_RNA) where: Base-Base interactions energy: -428.989 where: short stacking energy: -195.482 Base-Backbone interact. energy: 0.399 local terms energy: -215.966625 where: bonds (distance) C4'-P energy: -37.142 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -56.646 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -554.285176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.285176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.330873 (E_RNA) where: Base-Base interactions energy: -371.521 where: short stacking energy: -148.821 Base-Backbone interact. energy: -0.434 local terms energy: -182.375511 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -490.963106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.963106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.482796 (E_RNA) where: Base-Base interactions energy: -300.486 where: short stacking energy: -116.545 Base-Backbone interact. energy: 0.547 local terms energy: -191.543547 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -46.373 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -30.373 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -451.176056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.176056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.811926 (E_RNA) where: Base-Base interactions energy: -277.426 where: short stacking energy: -120.014 Base-Backbone interact. energy: 0.683 local terms energy: -175.069206 where: bonds (distance) C4'-P energy: -44.134 bonds (distance) P-C4' energy: -32.413 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -439.155957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.155957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.199774 (E_RNA) where: Base-Base interactions energy: -266.402 where: short stacking energy: -101.014 Base-Backbone interact. energy: -0.045 local terms energy: -172.752981 where: bonds (distance) C4'-P energy: -40.512 bonds (distance) P-C4' energy: -40.393 flat angles C4'-P-C4' energy: -37.705 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -798.459546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.459546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.685965 (E_RNA) where: Base-Base interactions energy: -536.542 where: short stacking energy: -241.062 Base-Backbone interact. energy: -0.182 local terms energy: -261.961894 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -47.899 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -80.956 Dist. restrs. and SS energy: 0.226 (S_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: 388 Temperature: 0.950000 Total energy: -767.810489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.810489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.675590 (E_RNA) where: Base-Base interactions energy: -517.277 where: short stacking energy: -231.082 Base-Backbone interact. energy: 1.183 local terms energy: -252.581589 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -50.337 flat angles C4'-P-C4' energy: -53.538 flat angles P-C4'-P energy: -35.274 tors. eta vs tors. theta energy: -67.808 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -760.230738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.230738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.472256 (E_RNA) where: Base-Base interactions energy: -519.417 where: short stacking energy: -230.631 Base-Backbone interact. energy: -0.064 local terms energy: -240.991689 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -71.937 Dist. restrs. and SS energy: 0.242 (S_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: 388 Temperature: 1.050000 Total energy: -727.233535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.233535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.556999 (E_RNA) where: Base-Base interactions energy: -503.145 where: short stacking energy: -206.287 Base-Backbone interact. energy: -0.711 local terms energy: -223.701236 where: bonds (distance) C4'-P energy: -36.765 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: 0.323 (S_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: 388 Temperature: 1.100000 Total energy: -710.235590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.235590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.335374 (E_RNA) where: Base-Base interactions energy: -472.241 where: short stacking energy: -199.928 Base-Backbone interact. energy: 0.700 local terms energy: -241.793493 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -39.470 tors. eta vs tors. theta energy: -61.221 Dist. restrs. and SS energy: 3.100 (S_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: 388 Temperature: 1.150000 Total energy: -635.501136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.501136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.879160 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -183.776 Base-Backbone interact. energy: 2.083 local terms energy: -204.168694 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -55.161 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -552.867125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.867125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.267048 (E_RNA) where: Base-Base interactions energy: -355.169 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.992 local terms energy: -197.106211 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -502.000162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.000162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.753971 (E_RNA) where: Base-Base interactions energy: -305.979 where: short stacking energy: -138.117 Base-Backbone interact. energy: 0.369 local terms energy: -197.144504 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. 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: -436.183122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.183122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.029845 (E_RNA) where: Base-Base interactions energy: -279.507 where: short stacking energy: -123.744 Base-Backbone interact. energy: 0.814 local terms energy: -158.337220 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -408.606865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.606865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.298332 (E_RNA) where: Base-Base interactions energy: -261.225 where: short stacking energy: -105.247 Base-Backbone interact. energy: -0.374 local terms energy: -148.698940 where: bonds (distance) C4'-P energy: -33.628 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -800.730907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.730907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.903171 (E_RNA) where: Base-Base interactions energy: -548.068 where: short stacking energy: -232.300 Base-Backbone interact. energy: -0.505 local terms energy: -252.330209 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -74.052 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -782.120608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.120608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.414091 (E_RNA) where: Base-Base interactions energy: -518.187 where: short stacking energy: -230.808 Base-Backbone interact. energy: -0.436 local terms energy: -263.791113 where: bonds (distance) C4'-P energy: -38.526 bonds (distance) P-C4' energy: -52.267 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -40.502 tors. eta vs tors. theta energy: -74.745 Dist. restrs. and SS energy: 0.293 (S_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: 389 Temperature: 1.000000 Total energy: -751.211175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.211175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.364121 (E_RNA) where: Base-Base interactions energy: -512.408 where: short stacking energy: -217.846 Base-Backbone interact. energy: -3.963 local terms energy: -234.993740 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -43.519 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: 0.153 (S_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: 389 Temperature: 1.050000 Total energy: -732.700224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.700224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.083874 (E_RNA) where: Base-Base interactions energy: -496.977 where: short stacking energy: -209.772 Base-Backbone interact. energy: -0.041 local terms energy: -240.066146 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -51.251 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 4.384 (S_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: 389 Temperature: 1.100000 Total energy: -709.440735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.440735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.585586 (E_RNA) where: Base-Base interactions energy: -478.534 where: short stacking energy: -192.633 Base-Backbone interact. energy: -0.661 local terms energy: -230.390734 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -45.985 flat angles P-C4'-P energy: -34.278 tors. eta vs tors. theta energy: -61.683 Dist. restrs. and SS energy: 0.145 (S_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: 389 Temperature: 1.150000 Total energy: -610.659021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.659021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.862366 (E_RNA) where: Base-Base interactions energy: -424.524 where: short stacking energy: -189.011 Base-Backbone interact. energy: -0.389 local terms energy: -185.949244 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -39.179 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -581.331621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.331621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.433737 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -163.686 Base-Backbone interact. energy: 0.568 local terms energy: -193.089712 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -53.297 flat angles P-C4'-P energy: -26.387 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -487.572144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.572144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.698164 (E_RNA) where: Base-Base interactions energy: -331.819 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.880 local terms energy: -154.998601 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. 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: -445.607804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.607804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.373996 (E_RNA) where: Base-Base interactions energy: -279.323 where: short stacking energy: -117.766 Base-Backbone interact. energy: -1.081 local terms energy: -165.970200 where: bonds (distance) C4'-P energy: -39.603 bonds (distance) P-C4' energy: -48.169 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -469.711588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.711588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.280308 (E_RNA) where: Base-Base interactions energy: -313.627 where: short stacking energy: -135.617 Base-Backbone interact. energy: 3.132 local terms energy: -159.784590 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -41.834 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -801.996751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.996751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.469820 (E_RNA) where: Base-Base interactions energy: -550.773 where: short stacking energy: -236.030 Base-Backbone interact. energy: -3.020 local terms energy: -248.676360 where: bonds (distance) C4'-P energy: -46.344 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -38.086 tors. eta vs tors. theta energy: -76.131 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -773.475879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.475879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.665483 (E_RNA) where: Base-Base interactions energy: -514.534 where: short stacking energy: -241.783 Base-Backbone interact. energy: 0.776 local terms energy: -259.906681 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -51.996 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -78.110 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. 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: -742.207848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.207848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.464695 (E_RNA) where: Base-Base interactions energy: -508.103 where: short stacking energy: -233.820 Base-Backbone interact. energy: 1.067 local terms energy: -235.428131 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -50.779 flat angles P-C4'-P energy: -32.739 tors. eta vs tors. theta energy: -73.395 Dist. restrs. and SS energy: 0.257 (S_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: 390 Temperature: 1.050000 Total energy: -733.091763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.091763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.798154 (E_RNA) where: Base-Base interactions energy: -498.012 where: short stacking energy: -214.380 Base-Backbone interact. energy: -0.031 local terms energy: -235.755088 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -38.698 tors. eta vs tors. theta energy: -66.217 Dist. restrs. and SS energy: 0.706 (S_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: 390 Temperature: 1.100000 Total energy: -694.760967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.760967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.001453 (E_RNA) where: Base-Base interactions energy: -474.382 where: short stacking energy: -198.761 Base-Backbone interact. energy: -0.570 local terms energy: -220.049355 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -60.429 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -603.707019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.707019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936314 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -170.879 Base-Backbone interact. energy: -0.069 local terms energy: -206.298356 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -46.038 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -513.661762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.661762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.164564 (E_RNA) where: Base-Base interactions energy: -331.366 where: short stacking energy: -149.650 Base-Backbone interact. energy: -1.313 local terms energy: -181.485990 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -31.661 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. 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: -573.555820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.555820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.697298 (E_RNA) where: Base-Base interactions energy: -390.763 where: short stacking energy: -162.735 Base-Backbone interact. energy: -1.095 local terms energy: -181.839672 where: bonds (distance) C4'-P energy: -38.154 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -480.860125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.860125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.080525 (E_RNA) where: Base-Base interactions energy: -320.401 where: short stacking energy: -133.183 Base-Backbone interact. energy: -1.778 local terms energy: -158.901533 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -41.319 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -440.412409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.412409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.578658 (E_RNA) where: Base-Base interactions energy: -279.832 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.739 local terms energy: -160.007332 where: bonds (distance) C4'-P energy: -37.606 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -793.952597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.952597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.154002 (E_RNA) where: Base-Base interactions energy: -527.369 where: short stacking energy: -240.398 Base-Backbone interact. energy: -1.063 local terms energy: -265.722381 where: bonds (distance) C4'-P energy: -51.648 bonds (distance) P-C4' energy: -48.398 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -36.703 tors. eta vs tors. theta energy: -76.617 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -773.726477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.726477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.729470 (E_RNA) where: Base-Base interactions energy: -516.567 where: short stacking energy: -230.168 Base-Backbone interact. energy: -0.402 local terms energy: -258.760609 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -55.973 flat angles P-C4'-P energy: -34.233 tors. eta vs tors. theta energy: -74.543 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -767.393765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.393765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.665313 (E_RNA) where: Base-Base interactions energy: -512.807 where: short stacking energy: -228.799 Base-Backbone interact. energy: 0.272 local terms energy: -255.129631 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -53.383 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -74.672 Dist. restrs. and SS energy: 0.272 (S_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: 391 Temperature: 1.050000 Total energy: -743.701188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.701188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.553087 (E_RNA) where: Base-Base interactions energy: -499.001 where: short stacking energy: -213.816 Base-Backbone interact. energy: -0.416 local terms energy: -245.136796 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -66.094 Dist. restrs. and SS energy: 0.852 (S_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: 391 Temperature: 1.100000 Total energy: -702.594819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.594819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.727227 (E_RNA) where: Base-Base interactions energy: -482.732 where: short stacking energy: -211.700 Base-Backbone interact. energy: -0.236 local terms energy: -220.759571 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -46.937 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -66.948 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -603.866243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.866243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451989 (E_RNA) where: Base-Base interactions energy: -392.030 where: short stacking energy: -169.936 Base-Backbone interact. energy: -2.005 local terms energy: -210.417266 where: bonds (distance) C4'-P energy: -41.482 bonds (distance) P-C4' energy: -38.885 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -46.264 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -530.638175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.638175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.812547 (E_RNA) where: Base-Base interactions energy: -345.680 where: short stacking energy: -149.100 Base-Backbone interact. energy: -1.536 local terms energy: -183.596316 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -504.464560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.464560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.986203 (E_RNA) where: Base-Base interactions energy: -331.733 where: short stacking energy: -146.022 Base-Backbone interact. energy: 1.585 local terms energy: -174.838533 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -524.890588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.890588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.585407 (E_RNA) where: Base-Base interactions energy: -346.254 where: short stacking energy: -134.808 Base-Backbone interact. energy: 2.670 local terms energy: -182.000579 where: bonds (distance) C4'-P energy: -35.820 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -50.574 flat angles P-C4'-P energy: -30.397 tors. eta vs tors. theta energy: -25.554 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -435.099545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.099545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.931395 (E_RNA) where: Base-Base interactions energy: -280.067 where: short stacking energy: -117.065 Base-Backbone interact. energy: 0.401 local terms energy: -156.266310 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -784.290985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.290985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.378120 (E_RNA) where: Base-Base interactions energy: -538.184 where: short stacking energy: -241.142 Base-Backbone interact. energy: -0.125 local terms energy: -246.069494 where: bonds (distance) C4'-P energy: -46.227 bonds (distance) P-C4' energy: -46.684 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -65.747 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -772.850061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.850061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.904321 (E_RNA) where: Base-Base interactions energy: -520.962 where: short stacking energy: -235.621 Base-Backbone interact. energy: -0.501 local terms energy: -251.440867 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -40.250 tors. eta vs tors. theta energy: -76.027 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -762.316747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.316747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.901249 (E_RNA) where: Base-Base interactions energy: -519.717 where: short stacking energy: -223.817 Base-Backbone interact. energy: -0.101 local terms energy: -243.083223 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -74.012 Dist. restrs. and SS energy: 0.585 (S_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: 392 Temperature: 1.050000 Total energy: -723.689369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.689369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.142181 (E_RNA) where: Base-Base interactions energy: -471.985 where: short stacking energy: -213.141 Base-Backbone interact. energy: -0.624 local terms energy: -251.533596 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -52.922 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -70.629 Dist. restrs. and SS energy: 0.453 (S_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: 392 Temperature: 1.100000 Total energy: -693.319230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.319230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.588215 (E_RNA) where: Base-Base interactions energy: -489.751 where: short stacking energy: -201.627 Base-Backbone interact. energy: 0.568 local terms energy: -204.405218 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -33.347 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -639.774090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.774090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.853930 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -183.254 Base-Backbone interact. energy: -0.066 local terms energy: -218.253586 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -567.374271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.374271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.040962 (E_RNA) where: Base-Base interactions energy: -368.234 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.118 local terms energy: -200.689132 where: bonds (distance) C4'-P energy: -41.695 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -46.594 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -474.576551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.576551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.944158 (E_RNA) where: Base-Base interactions energy: -300.229 where: short stacking energy: -122.125 Base-Backbone interact. energy: -0.319 local terms energy: -174.396892 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -39.782 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -34.921 tors. eta vs tors. theta energy: -31.513 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -509.505187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.505187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.717211 (E_RNA) where: Base-Base interactions energy: -335.245 where: short stacking energy: -136.389 Base-Backbone interact. energy: -0.434 local terms energy: -178.037895 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -449.588792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.588792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.264344 (E_RNA) where: Base-Base interactions energy: -288.103 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.831 local terms energy: -162.329928 where: bonds (distance) C4'-P energy: -36.575 bonds (distance) P-C4' energy: -35.312 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -783.723106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.723106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.813392 (E_RNA) where: Base-Base interactions energy: -527.082 where: short stacking energy: -222.119 Base-Backbone interact. energy: -1.077 local terms energy: -255.654376 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -43.938 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -67.973 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -789.329497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.329497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.797818 (E_RNA) where: Base-Base interactions energy: -531.755 where: short stacking energy: -244.017 Base-Backbone interact. energy: 0.960 local terms energy: -259.002645 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -78.712 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -770.439469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.439469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.821965 (E_RNA) where: Base-Base interactions energy: -504.988 where: short stacking energy: -223.764 Base-Backbone interact. energy: -1.396 local terms energy: -264.437889 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -46.376 flat angles C4'-P-C4' energy: -52.743 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -78.401 Dist. restrs. and SS energy: 0.382 (S_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: 393 Temperature: 1.050000 Total energy: -719.865037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.865037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.168210 (E_RNA) where: Base-Base interactions energy: -485.171 where: short stacking energy: -194.131 Base-Backbone interact. energy: 2.611 local terms energy: -237.608146 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -35.276 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 0.303 (S_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: 393 Temperature: 1.100000 Total energy: -702.149770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.149770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.559003 (E_RNA) where: Base-Base interactions energy: -453.450 where: short stacking energy: -200.073 Base-Backbone interact. energy: 0.755 local terms energy: -249.863679 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -42.942 flat angles C4'-P-C4' energy: -52.959 flat angles P-C4'-P energy: -37.663 tors. eta vs tors. theta energy: -67.937 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. 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: -559.683268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.683268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.975474 (E_RNA) where: Base-Base interactions energy: -375.461 where: short stacking energy: -165.422 Base-Backbone interact. energy: 0.055 local terms energy: -185.569799 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -35.164 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 1.292 (S_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: -597.699456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.699456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.940062 (E_RNA) where: Base-Base interactions energy: -402.077 where: short stacking energy: -169.543 Base-Backbone interact. energy: 0.532 local terms energy: -196.394479 where: bonds (distance) C4'-P energy: -38.077 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -39.720 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. 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: -530.940635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.940635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.382550 (E_RNA) where: Base-Base interactions energy: -357.644 where: short stacking energy: -139.536 Base-Backbone interact. energy: -0.671 local terms energy: -173.068048 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -42.060 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -471.940480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.940480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.897969 (E_RNA) where: Base-Base interactions energy: -306.267 where: short stacking energy: -129.442 Base-Backbone interact. energy: 1.507 local terms energy: -170.137564 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -39.768 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -412.928119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.928119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.102202 (E_RNA) where: Base-Base interactions energy: -269.651 where: short stacking energy: -116.128 Base-Backbone interact. energy: 1.760 local terms energy: -147.211027 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -807.129922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.129922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.231664 (E_RNA) where: Base-Base interactions energy: -543.215 where: short stacking energy: -241.164 Base-Backbone interact. energy: -0.450 local terms energy: -263.566631 where: bonds (distance) C4'-P energy: -40.786 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -38.479 tors. eta vs tors. theta energy: -80.360 Dist. restrs. and SS energy: 0.102 (S_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: 394 Temperature: 0.950000 Total energy: -758.920093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.920093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.514663 (E_RNA) where: Base-Base interactions energy: -507.530 where: short stacking energy: -236.406 Base-Backbone interact. energy: -1.756 local terms energy: -250.228886 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -49.321 flat angles C4'-P-C4' energy: -55.435 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -69.645 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -756.286266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.286266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.490002 (E_RNA) where: Base-Base interactions energy: -507.420 where: short stacking energy: -218.503 Base-Backbone interact. energy: -0.742 local terms energy: -248.327892 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -35.452 tors. eta vs tors. theta energy: -76.448 Dist. restrs. and SS energy: 0.204 (S_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: 394 Temperature: 1.050000 Total energy: -729.611841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.611841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.710391 (E_RNA) where: Base-Base interactions energy: -486.153 where: short stacking energy: -223.693 Base-Backbone interact. energy: 0.113 local terms energy: -243.671076 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -50.810 flat angles P-C4'-P energy: -35.707 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 0.099 (S_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: 394 Temperature: 1.100000 Total energy: -703.134846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.134846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.639849 (E_RNA) where: Base-Base interactions energy: -479.117 where: short stacking energy: -209.915 Base-Backbone interact. energy: 1.394 local terms energy: -226.916270 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -46.679 flat angles C4'-P-C4' energy: -47.672 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -64.394 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -584.736514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.736514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.109751 (E_RNA) where: Base-Base interactions energy: -390.243 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.909 local terms energy: -194.957674 where: bonds (distance) C4'-P energy: -36.246 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -40.833 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -41.569 Dist. restrs. and SS energy: 1.373 (S_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: 394 Temperature: 1.200000 Total energy: -583.562373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.562373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.004133 (E_RNA) where: Base-Base interactions energy: -388.926 where: short stacking energy: -154.886 Base-Backbone interact. energy: -0.663 local terms energy: -194.415143 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -46.670 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -483.986694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.986694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.788016 (E_RNA) where: Base-Base interactions energy: -297.168 where: short stacking energy: -130.908 Base-Backbone interact. energy: 0.323 local terms energy: -187.943375 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -41.300 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -439.579511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.579511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.580333 (E_RNA) where: Base-Base interactions energy: -272.967 where: short stacking energy: -110.732 Base-Backbone interact. energy: -2.072 local terms energy: -166.541313 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -19.460 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -458.814013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.814013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.978537 (E_RNA) where: Base-Base interactions energy: -299.936 where: short stacking energy: -134.037 Base-Backbone interact. energy: -0.590 local terms energy: -159.452577 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -801.043703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.043703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.110359 (E_RNA) where: Base-Base interactions energy: -538.834 where: short stacking energy: -247.164 Base-Backbone interact. energy: -0.017 local terms energy: -262.258886 where: bonds (distance) C4'-P energy: -40.129 bonds (distance) P-C4' energy: -49.366 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -80.657 Dist. restrs. and SS energy: 0.067 (S_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: 395 Temperature: 0.950000 Total energy: -737.616831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.616831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.783072 (E_RNA) where: Base-Base interactions energy: -489.724 where: short stacking energy: -208.691 Base-Backbone interact. energy: -0.059 local terms energy: -248.000612 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -54.334 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -61.951 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -753.424795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.424795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.881791 (E_RNA) where: Base-Base interactions energy: -514.456 where: short stacking energy: -231.914 Base-Backbone interact. energy: -0.464 local terms energy: -238.961504 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -36.247 tors. eta vs tors. theta energy: -71.304 Dist. restrs. and SS energy: 0.457 (S_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: 395 Temperature: 1.050000 Total energy: -708.922194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.922194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.788408 (E_RNA) where: Base-Base interactions energy: -488.144 where: short stacking energy: -211.840 Base-Backbone interact. energy: -0.275 local terms energy: -221.369585 where: bonds (distance) C4'-P energy: -39.456 bonds (distance) P-C4' energy: -40.283 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -65.714 Dist. restrs. and SS energy: 0.866 (S_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: 395 Temperature: 1.100000 Total energy: -690.202419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.202419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.492683 (E_RNA) where: Base-Base interactions energy: -472.403 where: short stacking energy: -189.497 Base-Backbone interact. energy: 0.843 local terms energy: -218.932629 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -32.030 tors. eta vs tors. theta energy: -57.782 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -579.253779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.253779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929656 (E_RNA) where: Base-Base interactions energy: -388.498 where: short stacking energy: -171.484 Base-Backbone interact. energy: -1.210 local terms energy: -191.221421 where: bonds (distance) C4'-P energy: -34.972 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -43.537 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 1.676 (S_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: 395 Temperature: 1.200000 Total energy: -591.544918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.544918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.807988 (E_RNA) where: Base-Base interactions energy: -376.110 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.544 local terms energy: -215.154313 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -33.117 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -492.957876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.957876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.911322 (E_RNA) where: Base-Base interactions energy: -315.755 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.898 local terms energy: -177.258490 where: bonds (distance) C4'-P energy: -31.827 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -455.245969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.245969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.428965 (E_RNA) where: Base-Base interactions energy: -282.696 where: short stacking energy: -110.165 Base-Backbone interact. energy: -0.353 local terms energy: -172.380106 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -453.771171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.771171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.609692 (E_RNA) where: Base-Base interactions energy: -277.099 where: short stacking energy: -121.938 Base-Backbone interact. energy: -0.324 local terms energy: -177.186243 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. 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: -761.681583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.681583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.915801 (E_RNA) where: Base-Base interactions energy: -514.713 where: short stacking energy: -224.953 Base-Backbone interact. energy: -0.580 local terms energy: -246.622593 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -46.443 flat angles P-C4'-P energy: -34.093 tors. eta vs tors. theta energy: -71.831 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -772.653150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.653150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.111883 (E_RNA) where: Base-Base interactions energy: -523.229 where: short stacking energy: -238.603 Base-Backbone interact. energy: -0.078 local terms energy: -249.805062 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -78.361 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -763.496099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.496099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.585736 (E_RNA) where: Base-Base interactions energy: -525.191 where: short stacking energy: -234.178 Base-Backbone interact. energy: -0.136 local terms energy: -238.258696 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -73.121 Dist. restrs. and SS energy: 0.090 (S_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: 396 Temperature: 1.050000 Total energy: -727.779233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.779233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.928762 (E_RNA) where: Base-Base interactions energy: -490.588 where: short stacking energy: -216.942 Base-Backbone interact. energy: 0.072 local terms energy: -241.412836 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -66.057 Dist. restrs. and SS energy: 4.150 (S_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: 396 Temperature: 1.100000 Total energy: -661.423673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.423673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.985716 (E_RNA) where: Base-Base interactions energy: -447.390 where: short stacking energy: -169.504 Base-Backbone interact. energy: -0.477 local terms energy: -214.118798 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -44.899 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -587.905714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.905714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.318866 (E_RNA) where: Base-Base interactions energy: -382.216 where: short stacking energy: -166.452 Base-Backbone interact. energy: 3.134 local terms energy: -210.237047 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -48.017 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -39.354 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 1.413 (S_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: 396 Temperature: 1.200000 Total energy: -613.489767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.489767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.663287 (E_RNA) where: Base-Base interactions energy: -394.085 where: short stacking energy: -165.608 Base-Backbone interact. energy: 2.325 local terms energy: -221.902863 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -48.851 flat angles C4'-P-C4' energy: -42.569 flat angles P-C4'-P energy: -33.074 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -503.270849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.270849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.617743 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.851 local terms energy: -170.758553 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -37.245 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -31.976 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -471.684608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.684608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.122467 (E_RNA) where: Base-Base interactions energy: -303.159 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.023 local terms energy: -168.940558 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. 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: -454.315363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.315363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.389600 (E_RNA) where: Base-Base interactions energy: -286.672 where: short stacking energy: -133.239 Base-Backbone interact. energy: -0.800 local terms energy: -167.917230 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -28.585 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. 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: -763.750494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.750494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.835198 (E_RNA) where: Base-Base interactions energy: -528.476 where: short stacking energy: -219.329 Base-Backbone interact. energy: -0.209 local terms energy: -235.150816 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -51.290 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -59.030 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -792.106339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.106339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.317504 (E_RNA) where: Base-Base interactions energy: -528.623 where: short stacking energy: -238.610 Base-Backbone interact. energy: -0.189 local terms energy: -263.504678 where: bonds (distance) C4'-P energy: -50.849 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -37.649 tors. eta vs tors. theta energy: -74.756 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -755.911040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.911040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.243470 (E_RNA) where: Base-Base interactions energy: -520.694 where: short stacking energy: -219.430 Base-Backbone interact. energy: -0.381 local terms energy: -235.168409 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -39.134 flat angles C4'-P-C4' energy: -49.937 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -63.178 Dist. restrs. and SS energy: 0.332 (S_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: 397 Temperature: 1.050000 Total energy: -701.087466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.087466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.093237 (E_RNA) where: Base-Base interactions energy: -479.010 where: short stacking energy: -202.507 Base-Backbone interact. energy: -0.487 local terms energy: -221.596517 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -51.675 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -59.220 Dist. restrs. and SS energy: 0.006 (S_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: 397 Temperature: 1.100000 Total energy: -711.049786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.049786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.208715 (E_RNA) where: Base-Base interactions energy: -467.910 where: short stacking energy: -196.608 Base-Backbone interact. energy: -0.508 local terms energy: -243.790959 where: bonds (distance) C4'-P energy: -45.222 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -34.862 tors. eta vs tors. theta energy: -64.243 Dist. restrs. and SS energy: 1.159 (S_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: 397 Temperature: 1.150000 Total energy: -626.683611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.683611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.035528 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -178.279 Base-Backbone interact. energy: -0.201 local terms energy: -201.844985 where: bonds (distance) C4'-P energy: -34.178 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -552.060036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.060036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.023689 (E_RNA) where: Base-Base interactions energy: -351.569 where: short stacking energy: -154.674 Base-Backbone interact. energy: 3.812 local terms energy: -205.267348 where: bonds (distance) C4'-P energy: -42.005 bonds (distance) P-C4' energy: -44.284 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -535.306962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.306962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.858944 (E_RNA) where: Base-Base interactions energy: -341.857 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.468 local terms energy: -193.534271 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -476.886726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.886726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.214544 (E_RNA) where: Base-Base interactions energy: -323.355 where: short stacking energy: -133.495 Base-Backbone interact. energy: -0.013 local terms energy: -153.846949 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -30.088 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. 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: -456.910322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.910322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.789547 (E_RNA) where: Base-Base interactions energy: -296.637 where: short stacking energy: -117.336 Base-Backbone interact. energy: -0.825 local terms energy: -160.327574 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -802.738853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.738853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.841859 (E_RNA) where: Base-Base interactions energy: -543.728 where: short stacking energy: -237.983 Base-Backbone interact. energy: -0.189 local terms energy: -258.924604 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -79.437 Dist. restrs. and SS energy: 0.103 (S_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: 398 Temperature: 0.950000 Total energy: -761.462831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.462831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.844343 (E_RNA) where: Base-Base interactions energy: -528.631 where: short stacking energy: -223.475 Base-Backbone interact. energy: -0.805 local terms energy: -232.408543 where: bonds (distance) C4'-P energy: -41.341 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -40.714 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -66.853 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -766.830637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.830637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.870343 (E_RNA) where: Base-Base interactions energy: -513.747 where: short stacking energy: -218.600 Base-Backbone interact. energy: -0.242 local terms energy: -252.882096 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -51.985 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -71.644 Dist. restrs. and SS energy: 0.040 (S_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: 398 Temperature: 1.050000 Total energy: -735.074615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.074615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.384487 (E_RNA) where: Base-Base interactions energy: -506.665 where: short stacking energy: -231.653 Base-Backbone interact. energy: -0.473 local terms energy: -228.246460 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -30.811 tors. eta vs tors. theta energy: -67.709 Dist. restrs. and SS energy: 0.310 (S_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: 398 Temperature: 1.100000 Total energy: -694.434379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.434379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.177645 (E_RNA) where: Base-Base interactions energy: -471.989 where: short stacking energy: -213.387 Base-Backbone interact. energy: -0.591 local terms energy: -222.597552 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -50.486 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -59.918 Dist. restrs. and SS energy: 0.743 (S_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: 398 Temperature: 1.150000 Total energy: -676.462230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.462230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.072218 (E_RNA) where: Base-Base interactions energy: -459.024 where: short stacking energy: -183.332 Base-Backbone interact. energy: -0.067 local terms energy: -217.981857 where: bonds (distance) C4'-P energy: -39.340 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -55.928 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -518.735850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.735850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.266713 (E_RNA) where: Base-Base interactions energy: -342.801 where: short stacking energy: -145.285 Base-Backbone interact. energy: 1.434 local terms energy: -177.899363 where: bonds (distance) C4'-P energy: -33.456 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -533.139729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.139729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.310579 (E_RNA) where: Base-Base interactions energy: -354.004 where: short stacking energy: -166.545 Base-Backbone interact. energy: -1.015 local terms energy: -178.292091 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -38.512 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -53.261 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -458.593989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.593989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.928478 (E_RNA) where: Base-Base interactions energy: -291.900 where: short stacking energy: -124.002 Base-Backbone interact. energy: 3.879 local terms energy: -170.907112 where: bonds (distance) C4'-P energy: -45.374 bonds (distance) P-C4' energy: -37.719 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -27.076 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -480.000127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.000127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.607439 (E_RNA) where: Base-Base interactions energy: -307.287 where: short stacking energy: -123.591 Base-Backbone interact. energy: 1.724 local terms energy: -175.044695 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -790.636368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.636368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.677201 (E_RNA) where: Base-Base interactions energy: -534.394 where: short stacking energy: -235.755 Base-Backbone interact. energy: -0.268 local terms energy: -256.015429 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -49.329 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -80.720 Dist. restrs. and SS energy: 0.041 (S_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: 399 Temperature: 0.950000 Total energy: -759.645474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.645474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.730563 (E_RNA) where: Base-Base interactions energy: -513.806 where: short stacking energy: -227.626 Base-Backbone interact. energy: 1.239 local terms energy: -247.164476 where: bonds (distance) C4'-P energy: -39.385 bonds (distance) P-C4' energy: -45.793 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -72.526 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -750.800191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.800191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.210866 (E_RNA) where: Base-Base interactions energy: -503.673 where: short stacking energy: -220.584 Base-Backbone interact. energy: -1.034 local terms energy: -246.504297 where: bonds (distance) C4'-P energy: -51.702 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -69.514 Dist. restrs. and SS energy: 0.411 (S_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: 399 Temperature: 1.050000 Total energy: -717.503426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.503426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.636599 (E_RNA) where: Base-Base interactions energy: -495.643 where: short stacking energy: -196.804 Base-Backbone interact. energy: 0.358 local terms energy: -222.351734 where: bonds (distance) C4'-P energy: -45.076 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -64.930 Dist. restrs. and SS energy: 0.133 (S_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: 399 Temperature: 1.100000 Total energy: -713.324032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.324032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.749468 (E_RNA) where: Base-Base interactions energy: -468.456 where: short stacking energy: -217.621 Base-Backbone interact. energy: 0.352 local terms energy: -245.646161 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -39.665 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: 0.425 (S_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: 399 Temperature: 1.150000 Total energy: -714.855717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.855717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.183818 (E_RNA) where: Base-Base interactions energy: -484.343 where: short stacking energy: -222.285 Base-Backbone interact. energy: -0.106 local terms energy: -230.734930 where: bonds (distance) C4'-P energy: -37.548 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -48.767 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -529.991918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.991918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.489491 (E_RNA) where: Base-Base interactions energy: -346.822 where: short stacking energy: -179.709 Base-Backbone interact. energy: -0.544 local terms energy: -183.123347 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -525.184094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.184094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.430602 (E_RNA) where: Base-Base interactions energy: -340.420 where: short stacking energy: -143.978 Base-Backbone interact. energy: 0.069 local terms energy: -185.079731 where: bonds (distance) C4'-P energy: -40.049 bonds (distance) P-C4' energy: -38.515 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -464.617864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.617864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.784109 (E_RNA) where: Base-Base interactions energy: -301.846 where: short stacking energy: -138.575 Base-Backbone interact. energy: -0.026 local terms energy: -162.912987 where: bonds (distance) C4'-P energy: -42.380 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -31.734 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -475.796773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.796773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.342311 (E_RNA) where: Base-Base interactions energy: -309.065 where: short stacking energy: -122.611 Base-Backbone interact. energy: -0.376 local terms energy: -166.902136 where: bonds (distance) C4'-P energy: -37.852 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -35.902 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -27.727 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -783.520069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.520069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.581838 (E_RNA) where: Base-Base interactions energy: -524.048 where: short stacking energy: -225.442 Base-Backbone interact. energy: -0.296 local terms energy: -259.237830 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -40.351 tors. eta vs tors. theta energy: -71.404 Dist. restrs. and SS energy: 0.062 (S_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: 400 Temperature: 0.950000 Total energy: -760.644167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.644167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.758484 (E_RNA) where: Base-Base interactions energy: -513.506 where: short stacking energy: -222.426 Base-Backbone interact. energy: -0.511 local terms energy: -246.740901 where: bonds (distance) C4'-P energy: -49.087 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -66.610 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -746.960272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.960272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.122007 (E_RNA) where: Base-Base interactions energy: -491.876 where: short stacking energy: -224.349 Base-Backbone interact. energy: 0.581 local terms energy: -255.826352 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -72.190 Dist. restrs. and SS energy: 0.162 (S_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: 400 Temperature: 1.050000 Total energy: -745.281993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.281993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.100522 (E_RNA) where: Base-Base interactions energy: -514.891 where: short stacking energy: -224.022 Base-Backbone interact. energy: -0.188 local terms energy: -231.021531 where: bonds (distance) C4'-P energy: -47.406 bonds (distance) P-C4' energy: -35.895 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -29.451 tors. eta vs tors. theta energy: -68.035 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -723.473628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.473628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.536212 (E_RNA) where: Base-Base interactions energy: -497.301 where: short stacking energy: -215.605 Base-Backbone interact. energy: 0.193 local terms energy: -227.427758 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -65.028 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -667.487957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.487957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.811638 (E_RNA) where: Base-Base interactions energy: -452.730 where: short stacking energy: -181.904 Base-Backbone interact. energy: -0.467 local terms energy: -214.614983 where: bonds (distance) C4'-P energy: -40.602 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -34.958 tors. eta vs tors. theta energy: -53.563 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -539.584349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.584349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.027187 (E_RNA) where: Base-Base interactions energy: -343.124 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.152 local terms energy: -196.751519 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -35.878 flat angles C4'-P-C4' energy: -50.293 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -500.592228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.592228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.136556 (E_RNA) where: Base-Base interactions energy: -318.098 where: short stacking energy: -134.065 Base-Backbone interact. energy: -0.301 local terms energy: -182.738093 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -471.316505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.316505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.665568 (E_RNA) where: Base-Base interactions energy: -300.526 where: short stacking energy: -132.064 Base-Backbone interact. energy: 0.582 local terms energy: -171.721655 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -442.699384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.699384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.030922 (E_RNA) where: Base-Base interactions energy: -288.626 where: short stacking energy: -107.227 Base-Backbone interact. energy: -1.048 local terms energy: -153.356960 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -29.110 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -783.589727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.589727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.733399 (E_RNA) where: Base-Base interactions energy: -520.915 where: short stacking energy: -230.285 Base-Backbone interact. energy: -0.267 local terms energy: -262.551828 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -55.321 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -79.021 Dist. restrs. and SS energy: 0.144 (S_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: 401 Temperature: 0.950000 Total energy: -771.015867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.015867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.554971 (E_RNA) where: Base-Base interactions energy: -516.859 where: short stacking energy: -230.664 Base-Backbone interact. energy: -0.245 local terms energy: -254.450762 where: bonds (distance) C4'-P energy: -38.365 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -54.542 flat angles P-C4'-P energy: -37.682 tors. eta vs tors. theta energy: -77.585 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -768.808769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.808769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.278281 (E_RNA) where: Base-Base interactions energy: -507.144 where: short stacking energy: -235.686 Base-Backbone interact. energy: -0.218 local terms energy: -261.915576 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -77.110 Dist. restrs. and SS energy: 0.470 (S_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: 401 Temperature: 1.050000 Total energy: -723.815059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.815059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.952711 (E_RNA) where: Base-Base interactions energy: -503.108 where: short stacking energy: -216.957 Base-Backbone interact. energy: -0.523 local terms energy: -220.321500 where: bonds (distance) C4'-P energy: -39.205 bonds (distance) P-C4' energy: -36.298 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -62.360 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -700.613771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.613771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.771463 (E_RNA) where: Base-Base interactions energy: -479.117 where: short stacking energy: -200.283 Base-Backbone interact. energy: -0.278 local terms energy: -221.376272 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -46.915 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -65.657 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -680.467093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.467093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.548692 (E_RNA) where: Base-Base interactions energy: -456.256 where: short stacking energy: -202.257 Base-Backbone interact. energy: -0.442 local terms energy: -223.850979 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -59.244 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -530.289306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.289306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.670567 (E_RNA) where: Base-Base interactions energy: -338.713 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.260 local terms energy: -191.697947 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -530.794769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.794769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.095898 (E_RNA) where: Base-Base interactions energy: -333.481 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.138 local terms energy: -197.476824 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -28.121 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -491.909886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.909886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.152093 (E_RNA) where: Base-Base interactions energy: -308.233 where: short stacking energy: -124.413 Base-Backbone interact. energy: -0.541 local terms energy: -184.377442 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -37.704 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -473.534138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.534138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.238912 (E_RNA) where: Base-Base interactions energy: -291.629 where: short stacking energy: -139.471 Base-Backbone interact. energy: -1.806 local terms energy: -180.804030 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -45.398 flat angles P-C4'-P energy: -27.941 tors. eta vs tors. theta energy: -27.293 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. 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: -766.311546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.311546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.419985 (E_RNA) where: Base-Base interactions energy: -509.036 where: short stacking energy: -219.894 Base-Backbone interact. energy: 0.351 local terms energy: -257.735316 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -55.964 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -70.468 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -796.177512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.177512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.380724 (E_RNA) where: Base-Base interactions energy: -536.947 where: short stacking energy: -237.421 Base-Backbone interact. energy: -0.368 local terms energy: -259.066019 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -76.502 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -748.132652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.132652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.360212 (E_RNA) where: Base-Base interactions energy: -507.836 where: short stacking energy: -229.520 Base-Backbone interact. energy: 0.464 local terms energy: -240.987481 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -36.050 tors. eta vs tors. theta energy: -64.266 Dist. restrs. and SS energy: 0.228 (S_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: 402 Temperature: 1.050000 Total energy: -750.965634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.965634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.534565 (E_RNA) where: Base-Base interactions energy: -498.228 where: short stacking energy: -224.758 Base-Backbone interact. energy: -0.238 local terms energy: -253.068258 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -49.063 flat angles C4'-P-C4' energy: -52.150 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -72.672 Dist. restrs. and SS energy: 0.569 (S_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: 402 Temperature: 1.100000 Total energy: -705.961356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.961356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.229092 (E_RNA) where: Base-Base interactions energy: -470.075 where: short stacking energy: -207.433 Base-Backbone interact. energy: -0.605 local terms energy: -235.549269 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -52.992 flat angles P-C4'-P energy: -33.494 tors. eta vs tors. theta energy: -68.853 Dist. restrs. and SS energy: 0.268 (S_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: 402 Temperature: 1.150000 Total energy: -717.611518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.611518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.832098 (E_RNA) where: Base-Base interactions energy: -472.153 where: short stacking energy: -206.039 Base-Backbone interact. energy: -0.661 local terms energy: -245.017794 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -54.041 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -501.749029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.749029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.887997 (E_RNA) where: Base-Base interactions energy: -314.506 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.355 local terms energy: -187.026597 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -51.750 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -507.200248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.200248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.487435 (E_RNA) where: Base-Base interactions energy: -321.817 where: short stacking energy: -131.244 Base-Backbone interact. energy: 2.263 local terms energy: -187.932982 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -32.653 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. 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: -473.892924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.892924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.205261 (E_RNA) where: Base-Base interactions energy: -305.995 where: short stacking energy: -140.608 Base-Backbone interact. energy: 1.136 local terms energy: -169.346128 where: bonds (distance) C4'-P energy: -38.416 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -514.682989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.682989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.069310 (E_RNA) where: Base-Base interactions energy: -326.387 where: short stacking energy: -149.008 Base-Backbone interact. energy: -0.366 local terms energy: -188.315433 where: bonds (distance) C4'-P energy: -40.357 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -40.110 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. 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: -784.562406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.562406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.642961 (E_RNA) where: Base-Base interactions energy: -540.444 where: short stacking energy: -228.347 Base-Backbone interact. energy: -1.057 local terms energy: -243.142618 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -47.043 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -74.693 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -784.950755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.950755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.093451 (E_RNA) where: Base-Base interactions energy: -532.114 where: short stacking energy: -237.327 Base-Backbone interact. energy: -0.614 local terms energy: -252.365306 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -73.720 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -734.928676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.928676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.390563 (E_RNA) where: Base-Base interactions energy: -505.934 where: short stacking energy: -215.305 Base-Backbone interact. energy: -1.078 local terms energy: -228.378837 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -44.789 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -67.126 Dist. restrs. and SS energy: 0.462 (S_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: 403 Temperature: 1.050000 Total energy: -748.855486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.855486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.081719 (E_RNA) where: Base-Base interactions energy: -511.628 where: short stacking energy: -219.694 Base-Backbone interact. energy: 1.217 local terms energy: -238.670865 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -40.595 flat angles C4'-P-C4' energy: -54.537 flat angles P-C4'-P energy: -34.885 tors. eta vs tors. theta energy: -69.496 Dist. restrs. and SS energy: 0.226 (S_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: 403 Temperature: 1.100000 Total energy: -709.910485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.910485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.262375 (E_RNA) where: Base-Base interactions energy: -477.759 where: short stacking energy: -205.913 Base-Backbone interact. energy: -0.163 local terms energy: -232.340400 where: bonds (distance) C4'-P energy: -40.513 bonds (distance) P-C4' energy: -41.992 flat angles C4'-P-C4' energy: -48.671 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -67.984 Dist. restrs. and SS energy: 0.352 (S_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: 403 Temperature: 1.150000 Total energy: -690.442854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.442854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.544262 (E_RNA) where: Base-Base interactions energy: -477.576 where: short stacking energy: -208.901 Base-Backbone interact. energy: 1.336 local terms energy: -214.304279 where: bonds (distance) C4'-P energy: -37.671 bonds (distance) P-C4' energy: -42.261 flat angles C4'-P-C4' energy: -47.519 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -59.956 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -518.126006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.126006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.269807 (E_RNA) where: Base-Base interactions energy: -323.098 where: short stacking energy: -145.269 Base-Backbone interact. energy: -1.194 local terms energy: -193.977709 where: bonds (distance) C4'-P energy: -40.451 bonds (distance) P-C4' energy: -43.234 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -497.363591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.363591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.851693 (E_RNA) where: Base-Base interactions energy: -306.283 where: short stacking energy: -137.712 Base-Backbone interact. energy: -1.241 local terms energy: -190.327859 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -529.845245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.009439 (E_RNA) where: Base-Base interactions energy: -328.322 where: short stacking energy: -145.493 Base-Backbone interact. energy: 0.314 local terms energy: -202.001813 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -41.105 flat angles P-C4'-P energy: -38.283 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -457.278090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.278090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.900106 (E_RNA) where: Base-Base interactions energy: -297.144 where: short stacking energy: -139.832 Base-Backbone interact. energy: 0.654 local terms energy: -161.409749 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -28.966 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. 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: -784.105446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.105446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.200404 (E_RNA) where: Base-Base interactions energy: -521.748 where: short stacking energy: -229.373 Base-Backbone interact. energy: 0.328 local terms energy: -262.779638 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -57.083 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -66.364 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -764.122984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.122984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.689807 (E_RNA) where: Base-Base interactions energy: -518.949 where: short stacking energy: -221.435 Base-Backbone interact. energy: -0.103 local terms energy: -245.638191 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -38.939 tors. eta vs tors. theta energy: -62.169 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -756.744676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.744676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.179650 (E_RNA) where: Base-Base interactions energy: -528.708 where: short stacking energy: -222.582 Base-Backbone interact. energy: -0.364 local terms energy: -233.108357 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -47.537 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -68.743 Dist. restrs. and SS energy: 5.435 (S_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: 404 Temperature: 1.050000 Total energy: -723.516065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.516065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.269205 (E_RNA) where: Base-Base interactions energy: -481.263 where: short stacking energy: -203.966 Base-Backbone interact. energy: -0.136 local terms energy: -242.870470 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -40.525 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -68.459 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -734.052819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.052819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.418618 (E_RNA) where: Base-Base interactions energy: -491.844 where: short stacking energy: -209.580 Base-Backbone interact. energy: -0.408 local terms energy: -242.166618 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -48.778 flat angles C4'-P-C4' energy: -48.808 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -69.025 Dist. restrs. and SS energy: 0.366 (S_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: 404 Temperature: 1.150000 Total energy: -705.734139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.734139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.573516 (E_RNA) where: Base-Base interactions energy: -467.353 where: short stacking energy: -208.760 Base-Backbone interact. energy: 1.041 local terms energy: -240.261520 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -70.847 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -500.953115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.953115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.157190 (E_RNA) where: Base-Base interactions energy: -322.460 where: short stacking energy: -141.172 Base-Backbone interact. energy: -0.446 local terms energy: -178.251361 where: bonds (distance) C4'-P energy: -36.305 bonds (distance) P-C4' energy: -35.314 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.204 (S_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: 404 Temperature: 1.250000 Total energy: -466.286173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.286173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.718975 (E_RNA) where: Base-Base interactions energy: -316.629 where: short stacking energy: -132.352 Base-Backbone interact. energy: 2.052 local terms energy: -152.142101 where: bonds (distance) C4'-P energy: -35.499 bonds (distance) P-C4' energy: -36.473 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -26.036 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -496.537576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.537576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.175042 (E_RNA) where: Base-Base interactions energy: -321.465 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.310 local terms energy: -175.400171 where: bonds (distance) C4'-P energy: -35.195 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -446.397571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.397571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.092020 (E_RNA) where: Base-Base interactions energy: -267.616 where: short stacking energy: -110.556 Base-Backbone interact. energy: -0.932 local terms energy: -179.544163 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -54.561 flat angles C4'-P-C4' energy: -37.813 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. 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: -799.048564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.048564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.144683 (E_RNA) where: Base-Base interactions energy: -540.975 where: short stacking energy: -246.904 Base-Backbone interact. energy: -0.125 local terms energy: -258.044386 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -48.753 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -39.774 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -788.614578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.614578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.294016 (E_RNA) where: Base-Base interactions energy: -545.591 where: short stacking energy: -240.836 Base-Backbone interact. energy: -0.062 local terms energy: -246.641354 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -53.035 flat angles P-C4'-P energy: -31.048 tors. eta vs tors. theta energy: -75.451 Dist. restrs. and SS energy: 3.679 (S_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: 405 Temperature: 1.000000 Total energy: -745.353389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.353389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.707312 (E_RNA) where: Base-Base interactions energy: -498.311 where: short stacking energy: -224.091 Base-Backbone interact. energy: -0.105 local terms energy: -247.291116 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -70.994 Dist. restrs. and SS energy: 0.354 (S_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: 405 Temperature: 1.050000 Total energy: -743.295839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.295839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.512121 (E_RNA) where: Base-Base interactions energy: -500.920 where: short stacking energy: -209.399 Base-Backbone interact. energy: 0.503 local terms energy: -243.095420 where: bonds (distance) C4'-P energy: -49.006 bonds (distance) P-C4' energy: -48.580 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -62.454 Dist. restrs. and SS energy: 0.216 (S_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: 405 Temperature: 1.100000 Total energy: -695.570567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.570567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.837063 (E_RNA) where: Base-Base interactions energy: -484.303 where: short stacking energy: -198.476 Base-Backbone interact. energy: 0.689 local terms energy: -212.223802 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -40.864 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -60.069 Dist. restrs. and SS energy: 0.266 (S_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: 405 Temperature: 1.150000 Total energy: -657.929142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.929142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.178689 (E_RNA) where: Base-Base interactions energy: -429.490 where: short stacking energy: -183.303 Base-Backbone interact. energy: -0.867 local terms energy: -227.821913 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -48.060 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -62.771 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -522.753326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.753326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.941866 (E_RNA) where: Base-Base interactions energy: -334.864 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.484 local terms energy: -187.593853 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -42.266 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -486.267699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.267699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.355445 (E_RNA) where: Base-Base interactions energy: -318.563 where: short stacking energy: -124.770 Base-Backbone interact. energy: 0.232 local terms energy: -168.024046 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -464.798386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.798386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.308901 (E_RNA) where: Base-Base interactions energy: -283.389 where: short stacking energy: -122.072 Base-Backbone interact. energy: -1.238 local terms energy: -180.682724 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -436.970317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.970317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.219744 (E_RNA) where: Base-Base interactions energy: -286.349 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.413 local terms energy: -150.457147 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. 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: -802.978624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.978624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.125697 (E_RNA) where: Base-Base interactions energy: -536.049 where: short stacking energy: -240.482 Base-Backbone interact. energy: -0.624 local terms energy: -266.453363 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -36.154 tors. eta vs tors. theta energy: -79.549 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -761.136807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.136807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.915896 (E_RNA) where: Base-Base interactions energy: -514.649 where: short stacking energy: -230.809 Base-Backbone interact. energy: -1.190 local terms energy: -248.077122 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -50.137 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -70.744 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -729.683481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.683481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.011869 (E_RNA) where: Base-Base interactions energy: -476.992 where: short stacking energy: -213.134 Base-Backbone interact. energy: -0.649 local terms energy: -252.370689 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -73.411 Dist. restrs. and SS energy: 0.328 (S_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: 406 Temperature: 1.050000 Total energy: -742.398452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.398452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.412639 (E_RNA) where: Base-Base interactions energy: -512.298 where: short stacking energy: -230.493 Base-Backbone interact. energy: -0.609 local terms energy: -229.505639 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -74.973 Dist. restrs. and SS energy: 0.014 (S_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: 406 Temperature: 1.100000 Total energy: -706.509534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.509534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.753203 (E_RNA) where: Base-Base interactions energy: -487.967 where: short stacking energy: -200.086 Base-Backbone interact. energy: -0.250 local terms energy: -218.536623 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: 0.244 (S_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: 406 Temperature: 1.150000 Total energy: -680.722331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.722331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.056244 (E_RNA) where: Base-Base interactions energy: -450.409 where: short stacking energy: -201.446 Base-Backbone interact. energy: -0.845 local terms energy: -229.802913 where: bonds (distance) C4'-P energy: -50.951 bonds (distance) P-C4' energy: -43.984 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -62.329 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -507.435406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.435406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.674100 (E_RNA) where: Base-Base interactions energy: -319.520 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.205 local terms energy: -187.949396 where: bonds (distance) C4'-P energy: -37.323 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -502.055219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.055219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.263238 (E_RNA) where: Base-Base interactions energy: -313.673 where: short stacking energy: -133.620 Base-Backbone interact. energy: 0.465 local terms energy: -189.055960 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -39.640 flat angles C4'-P-C4' energy: -45.379 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -474.123930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.123930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.371428 (E_RNA) where: Base-Base interactions energy: -301.007 where: short stacking energy: -136.133 Base-Backbone interact. energy: -0.655 local terms energy: -172.710108 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -42.632 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -426.654938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.654938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.785704 (E_RNA) where: Base-Base interactions energy: -268.484 where: short stacking energy: -116.291 Base-Backbone interact. energy: 1.257 local terms energy: -160.558750 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. 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: -789.393691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.393691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.315742 (E_RNA) where: Base-Base interactions energy: -533.729 where: short stacking energy: -231.908 Base-Backbone interact. energy: -0.409 local terms energy: -257.177414 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -49.925 flat angles C4'-P-C4' energy: -52.962 flat angles P-C4'-P energy: -37.417 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: 1.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -761.446856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.446856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.691258 (E_RNA) where: Base-Base interactions energy: -525.332 where: short stacking energy: -231.421 Base-Backbone interact. energy: -0.311 local terms energy: -241.048414 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -746.262284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.262284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.436507 (E_RNA) where: Base-Base interactions energy: -493.999 where: short stacking energy: -220.516 Base-Backbone interact. energy: -1.037 local terms energy: -251.399726 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -71.949 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -723.922771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.922771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.004068 (E_RNA) where: Base-Base interactions energy: -494.530 where: short stacking energy: -194.429 Base-Backbone interact. energy: -0.274 local terms energy: -229.199912 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -61.323 Dist. restrs. and SS energy: 0.081 (S_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: 407 Temperature: 1.100000 Total energy: -686.152240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.152240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.873705 (E_RNA) where: Base-Base interactions energy: -471.596 where: short stacking energy: -194.182 Base-Backbone interact. energy: 2.130 local terms energy: -222.407848 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -680.636228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.636228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.089012 (E_RNA) where: Base-Base interactions energy: -467.276 where: short stacking energy: -194.490 Base-Backbone interact. energy: 2.182 local terms energy: -215.994815 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -41.383 flat angles C4'-P-C4' energy: -47.130 flat angles P-C4'-P energy: -33.466 tors. eta vs tors. theta energy: -55.011 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -515.601797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.601797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.043536 (E_RNA) where: Base-Base interactions energy: -330.246 where: short stacking energy: -155.477 Base-Backbone interact. energy: -0.494 local terms energy: -185.304410 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -43.581 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -501.373355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.373355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.575298 (E_RNA) where: Base-Base interactions energy: -317.203 where: short stacking energy: -143.396 Base-Backbone interact. energy: -0.375 local terms energy: -183.996326 where: bonds (distance) C4'-P energy: -39.659 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -481.612621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.612621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.868114 (E_RNA) where: Base-Base interactions energy: -296.027 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.505 local terms energy: -185.335861 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -415.589282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.589282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.766611 (E_RNA) where: Base-Base interactions energy: -274.356 where: short stacking energy: -105.145 Base-Backbone interact. energy: -1.370 local terms energy: -145.040584 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -798.399870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.399870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.650803 (E_RNA) where: Base-Base interactions energy: -529.139 where: short stacking energy: -238.003 Base-Backbone interact. energy: 0.866 local terms energy: -270.378237 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -53.613 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -78.201 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -762.234831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.234831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.054042 (E_RNA) where: Base-Base interactions energy: -524.033 where: short stacking energy: -222.117 Base-Backbone interact. energy: -0.967 local terms energy: -242.053619 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -48.178 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -67.996 Dist. restrs. and SS energy: 4.819 (S_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: 408 Temperature: 1.000000 Total energy: -768.010161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.010161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.186159 (E_RNA) where: Base-Base interactions energy: -522.835 where: short stacking energy: -232.133 Base-Backbone interact. energy: -1.833 local terms energy: -243.518870 where: bonds (distance) C4'-P energy: -40.678 bonds (distance) P-C4' energy: -49.268 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -70.823 Dist. restrs. and SS energy: 0.176 (S_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: 408 Temperature: 1.050000 Total energy: -721.459255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.459255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.734221 (E_RNA) where: Base-Base interactions energy: -494.788 where: short stacking energy: -214.951 Base-Backbone interact. energy: 0.012 local terms energy: -226.958040 where: bonds (distance) C4'-P energy: -35.172 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -66.246 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -672.105553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.105553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.513706 (E_RNA) where: Base-Base interactions energy: -473.959 where: short stacking energy: -197.795 Base-Backbone interact. energy: 3.184 local terms energy: -201.738681 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -629.319459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.319459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.029396 (E_RNA) where: Base-Base interactions energy: -408.737 where: short stacking energy: -157.789 Base-Backbone interact. energy: -0.273 local terms energy: -221.019196 where: bonds (distance) C4'-P energy: -41.414 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -56.560 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -560.353302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.353302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552468 (E_RNA) where: Base-Base interactions energy: -376.158 where: short stacking energy: -151.258 Base-Backbone interact. energy: 0.454 local terms energy: -184.849085 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -487.866461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.866461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.600505 (E_RNA) where: Base-Base interactions energy: -317.294 where: short stacking energy: -137.928 Base-Backbone interact. energy: -1.152 local terms energy: -170.154484 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -51.804 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. 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: -475.267051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.267051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.622475 (E_RNA) where: Base-Base interactions energy: -305.527 where: short stacking energy: -138.246 Base-Backbone interact. energy: -0.316 local terms energy: -169.779933 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -431.283993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.283993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.716997 (E_RNA) where: Base-Base interactions energy: -264.606 where: short stacking energy: -120.818 Base-Backbone interact. energy: -0.551 local terms energy: -166.559167 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -41.656 flat angles C4'-P-C4' energy: -42.460 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -24.974 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -796.830109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.830109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.101894 (E_RNA) where: Base-Base interactions energy: -542.146 where: short stacking energy: -242.486 Base-Backbone interact. energy: 0.433 local terms energy: -255.388878 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -41.401 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -39.096 tors. eta vs tors. theta energy: -77.158 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -766.326573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.326573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.467895 (E_RNA) where: Base-Base interactions energy: -510.658 where: short stacking energy: -222.483 Base-Backbone interact. energy: -1.175 local terms energy: -254.634850 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: 0.141 (S_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: 409 Temperature: 1.000000 Total energy: -781.830836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.830836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.007986 (E_RNA) where: Base-Base interactions energy: -514.543 where: short stacking energy: -235.708 Base-Backbone interact. energy: -0.092 local terms energy: -267.372849 where: bonds (distance) C4'-P energy: -43.460 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -41.716 tors. eta vs tors. theta energy: -79.432 Dist. restrs. and SS energy: 0.177 (S_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: 409 Temperature: 1.050000 Total energy: -714.425252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.425252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.820459 (E_RNA) where: Base-Base interactions energy: -494.882 where: short stacking energy: -197.153 Base-Backbone interact. energy: -0.248 local terms energy: -219.690124 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -58.527 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -695.585110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.585110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.937345 (E_RNA) where: Base-Base interactions energy: -470.064 where: short stacking energy: -208.752 Base-Backbone interact. energy: 1.017 local terms energy: -226.890222 where: bonds (distance) C4'-P energy: -40.794 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -62.305 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -621.390876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.390876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.000189 (E_RNA) where: Base-Base interactions energy: -416.604 where: short stacking energy: -182.263 Base-Backbone interact. energy: 2.603 local terms energy: -207.999741 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -46.404 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -588.820694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.244833 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -161.921 Base-Backbone interact. energy: 0.230 local terms energy: -200.236177 where: bonds (distance) C4'-P energy: -47.474 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 0.424 (S_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: 409 Temperature: 1.250000 Total energy: -497.718641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.718641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.938564 (E_RNA) where: Base-Base interactions energy: -329.285 where: short stacking energy: -141.635 Base-Backbone interact. energy: 3.177 local terms energy: -171.830609 where: bonds (distance) C4'-P energy: -32.734 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -47.783 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -490.965819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.965819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.181520 (E_RNA) where: Base-Base interactions energy: -305.093 where: short stacking energy: -129.698 Base-Backbone interact. energy: -1.078 local terms energy: -185.009843 where: bonds (distance) C4'-P energy: -39.374 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -457.524364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.524364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.940725 (E_RNA) where: Base-Base interactions energy: -290.264 where: short stacking energy: -127.574 Base-Backbone interact. energy: -1.236 local terms energy: -166.441320 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -44.934 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -773.833771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.833771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.166126 (E_RNA) where: Base-Base interactions energy: -527.166 where: short stacking energy: -233.789 Base-Backbone interact. energy: -0.816 local terms energy: -246.184852 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -53.539 flat angles P-C4'-P energy: -32.307 tors. eta vs tors. theta energy: -74.799 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -778.119328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.119328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.475810 (E_RNA) where: Base-Base interactions energy: -523.088 where: short stacking energy: -232.157 Base-Backbone interact. energy: -1.284 local terms energy: -254.103133 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -37.844 tors. eta vs tors. theta energy: -72.554 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -726.356454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.356454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.498529 (E_RNA) where: Base-Base interactions energy: -493.333 where: short stacking energy: -211.213 Base-Backbone interact. energy: -1.381 local terms energy: -231.784576 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -38.510 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -64.447 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -749.923373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.923373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.992969 (E_RNA) where: Base-Base interactions energy: -497.469 where: short stacking energy: -218.188 Base-Backbone interact. energy: -0.557 local terms energy: -251.967665 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -45.411 flat angles C4'-P-C4' energy: -56.108 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: 0.070 (S_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: 410 Temperature: 1.100000 Total energy: -703.910859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.910859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.278775 (E_RNA) where: Base-Base interactions energy: -482.718 where: short stacking energy: -202.850 Base-Backbone interact. energy: -0.246 local terms energy: -221.314382 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -43.101 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 0.368 (S_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: 410 Temperature: 1.150000 Total energy: -629.253608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.253608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.500160 (E_RNA) where: Base-Base interactions energy: -418.649 where: short stacking energy: -181.657 Base-Backbone interact. energy: -0.250 local terms energy: -210.600762 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -53.142 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -563.526662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.526662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.778039 (E_RNA) where: Base-Base interactions energy: -377.039 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.835 local terms energy: -185.904116 where: bonds (distance) C4'-P energy: -37.980 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -41.679 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.251 (S_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: 410 Temperature: 1.250000 Total energy: -507.140154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.140154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.563135 (E_RNA) where: Base-Base interactions energy: -317.685 where: short stacking energy: -138.091 Base-Backbone interact. energy: -0.289 local terms energy: -189.588666 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -472.644063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.644063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.562880 (E_RNA) where: Base-Base interactions energy: -313.896 where: short stacking energy: -125.563 Base-Backbone interact. energy: 1.198 local terms energy: -160.865063 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -40.137 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -439.622391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.622391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.851640 (E_RNA) where: Base-Base interactions energy: -275.827 where: short stacking energy: -131.545 Base-Backbone interact. energy: -2.518 local terms energy: -161.507101 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -41.642 flat angles C4'-P-C4' energy: -40.869 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -794.742562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.742562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.997768 (E_RNA) where: Base-Base interactions energy: -548.678 where: short stacking energy: -236.772 Base-Backbone interact. energy: -1.059 local terms energy: -245.260891 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -76.151 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. 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: -789.203475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.203475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.456739 (E_RNA) where: Base-Base interactions energy: -527.815 where: short stacking energy: -236.398 Base-Backbone interact. energy: -0.586 local terms energy: -261.056035 where: bonds (distance) C4'-P energy: -52.633 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -49.051 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -81.477 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -745.355495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.355495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.486265 (E_RNA) where: Base-Base interactions energy: -500.098 where: short stacking energy: -216.631 Base-Backbone interact. energy: -0.172 local terms energy: -245.216548 where: bonds (distance) C4'-P energy: -37.807 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -53.925 flat angles P-C4'-P energy: -38.563 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -757.121914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.121914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.448902 (E_RNA) where: Base-Base interactions energy: -510.032 where: short stacking energy: -227.944 Base-Backbone interact. energy: -0.100 local terms energy: -247.316396 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -79.186 Dist. restrs. and SS energy: 0.327 (S_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: 411 Temperature: 1.100000 Total energy: -712.975047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.975047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.749692 (E_RNA) where: Base-Base interactions energy: -474.843 where: short stacking energy: -206.881 Base-Backbone interact. energy: 1.654 local terms energy: -240.560202 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -66.296 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -588.976801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.976801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.934197 (E_RNA) where: Base-Base interactions energy: -386.839 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.966 local terms energy: -202.129278 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -36.349 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.957 (S_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: 411 Temperature: 1.200000 Total energy: -593.034551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.034551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.252744 (E_RNA) where: Base-Base interactions energy: -388.698 where: short stacking energy: -171.998 Base-Backbone interact. energy: -0.191 local terms energy: -204.364069 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -479.945992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.945992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.389979 (E_RNA) where: Base-Base interactions energy: -304.319 where: short stacking energy: -147.335 Base-Backbone interact. energy: 0.259 local terms energy: -176.329946 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -37.494 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -475.810107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.810107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.262442 (E_RNA) where: Base-Base interactions energy: -311.497 where: short stacking energy: -137.578 Base-Backbone interact. energy: -0.975 local terms energy: -163.791017 where: bonds (distance) C4'-P energy: -37.713 bonds (distance) P-C4' energy: -38.079 flat angles C4'-P-C4' energy: -41.427 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -451.068776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.068776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.739387 (E_RNA) where: Base-Base interactions energy: -276.777 where: short stacking energy: -132.145 Base-Backbone interact. energy: -1.129 local terms energy: -174.833448 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -38.138 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. 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: -800.632474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.632474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.661504 (E_RNA) where: Base-Base interactions energy: -538.492 where: short stacking energy: -238.406 Base-Backbone interact. energy: -0.652 local terms energy: -261.516545 where: bonds (distance) C4'-P energy: -50.626 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -80.361 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -786.048435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.048435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.322582 (E_RNA) where: Base-Base interactions energy: -534.336 where: short stacking energy: -237.714 Base-Backbone interact. energy: -0.262 local terms energy: -251.724686 where: bonds (distance) C4'-P energy: -37.783 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -54.261 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -78.946 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -753.540300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.540300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.798505 (E_RNA) where: Base-Base interactions energy: -500.167 where: short stacking energy: -217.294 Base-Backbone interact. energy: -1.064 local terms energy: -252.567294 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -55.593 flat angles P-C4'-P energy: -38.228 tors. eta vs tors. theta energy: -72.538 Dist. restrs. and SS energy: 0.258 (S_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: 412 Temperature: 1.050000 Total energy: -725.948915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.948915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.990908 (E_RNA) where: Base-Base interactions energy: -483.270 where: short stacking energy: -217.938 Base-Backbone interact. energy: 1.093 local terms energy: -243.814180 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -38.452 tors. eta vs tors. theta energy: -68.100 Dist. restrs. and SS energy: 0.042 (S_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: 412 Temperature: 1.100000 Total energy: -719.710016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.710016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.981801 (E_RNA) where: Base-Base interactions energy: -487.203 where: short stacking energy: -205.719 Base-Backbone interact. energy: 0.689 local terms energy: -233.467503 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -38.446 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -597.212806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.212806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.493772 (E_RNA) where: Base-Base interactions energy: -390.543 where: short stacking energy: -164.701 Base-Backbone interact. energy: 0.701 local terms energy: -207.652126 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.281 (S_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: 412 Temperature: 1.200000 Total energy: -596.423671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.423671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.292945 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.626 local terms energy: -193.509250 where: bonds (distance) C4'-P energy: -40.628 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -480.519491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.519491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.592500 (E_RNA) where: Base-Base interactions energy: -302.325 where: short stacking energy: -119.464 Base-Backbone interact. energy: -0.341 local terms energy: -177.925925 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -44.849 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -482.502272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.502272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.711248 (E_RNA) where: Base-Base interactions energy: -321.463 where: short stacking energy: -129.867 Base-Backbone interact. energy: -0.936 local terms energy: -160.311893 where: bonds (distance) C4'-P energy: -34.842 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -458.004414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.004414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.568484 (E_RNA) where: Base-Base interactions energy: -299.892 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.586 local terms energy: -158.090154 where: bonds (distance) C4'-P energy: -33.371 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. 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: -804.376289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.376289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.821439 (E_RNA) where: Base-Base interactions energy: -542.268 where: short stacking energy: -234.232 Base-Backbone interact. energy: -0.519 local terms energy: -262.033991 where: bonds (distance) C4'-P energy: -47.993 bonds (distance) P-C4' energy: -50.656 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -36.566 tors. eta vs tors. theta energy: -79.330 Dist. restrs. and SS energy: 0.445 (S_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: 413 Temperature: 0.950000 Total energy: -777.801951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.801951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.424722 (E_RNA) where: Base-Base interactions energy: -527.588 where: short stacking energy: -238.764 Base-Backbone interact. energy: -0.562 local terms energy: -250.275121 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -46.588 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -82.373 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -758.041991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.041991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.201201 (E_RNA) where: Base-Base interactions energy: -512.981 where: short stacking energy: -228.396 Base-Backbone interact. energy: -0.071 local terms energy: -245.149343 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -52.082 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -68.469 Dist. restrs. and SS energy: 0.159 (S_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: 413 Temperature: 1.050000 Total energy: -732.471509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.471509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.987813 (E_RNA) where: Base-Base interactions energy: -487.941 where: short stacking energy: -211.719 Base-Backbone interact. energy: -0.175 local terms energy: -244.872272 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -68.390 Dist. restrs. and SS energy: 0.516 (S_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: 413 Temperature: 1.100000 Total energy: -738.985784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.985784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.368765 (E_RNA) where: Base-Base interactions energy: -495.706 where: short stacking energy: -218.866 Base-Backbone interact. energy: -0.903 local terms energy: -242.759962 where: bonds (distance) C4'-P energy: -47.670 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -28.771 tors. eta vs tors. theta energy: -74.966 Dist. restrs. and SS energy: 0.383 (S_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: 413 Temperature: 1.150000 Total energy: -593.674672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.674672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.320280 (E_RNA) where: Base-Base interactions energy: -378.226 where: short stacking energy: -165.823 Base-Backbone interact. energy: -1.570 local terms energy: -217.524302 where: bonds (distance) C4'-P energy: -46.351 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -45.067 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -607.648350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.648350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.086207 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -173.792 Base-Backbone interact. energy: -0.056 local terms energy: -200.827344 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -485.998214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.998214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.343990 (E_RNA) where: Base-Base interactions energy: -313.407 where: short stacking energy: -141.494 Base-Backbone interact. energy: 1.137 local terms energy: -174.073901 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -42.754 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. 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: -479.905363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.905363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.693136 (E_RNA) where: Base-Base interactions energy: -312.644 where: short stacking energy: -128.125 Base-Backbone interact. energy: -0.989 local terms energy: -167.059882 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -473.449893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.449893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.921437 (E_RNA) where: Base-Base interactions energy: -300.431 where: short stacking energy: -134.052 Base-Backbone interact. energy: -2.117 local terms energy: -171.373016 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -33.803 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -789.843814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.843814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.203572 (E_RNA) where: Base-Base interactions energy: -526.175 where: short stacking energy: -231.285 Base-Backbone interact. energy: -0.602 local terms energy: -263.426506 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -53.160 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -75.094 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. 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: -778.857422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.857422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.418222 (E_RNA) where: Base-Base interactions energy: -524.974 where: short stacking energy: -244.561 Base-Backbone interact. energy: -0.626 local terms energy: -253.818403 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -81.339 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -745.298811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.298811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.469838 (E_RNA) where: Base-Base interactions energy: -500.137 where: short stacking energy: -216.691 Base-Backbone interact. energy: -0.246 local terms energy: -245.086988 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -71.171 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -720.613305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.613305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.095318 (E_RNA) where: Base-Base interactions energy: -481.075 where: short stacking energy: -205.976 Base-Backbone interact. energy: 1.416 local terms energy: -245.436519 where: bonds (distance) C4'-P energy: -39.033 bonds (distance) P-C4' energy: -51.715 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -66.946 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -696.390993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.390993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.678908 (E_RNA) where: Base-Base interactions energy: -447.263 where: short stacking energy: -192.247 Base-Backbone interact. energy: -1.172 local terms energy: -248.243195 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -76.268 Dist. restrs. and SS energy: 0.288 (S_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: 414 Temperature: 1.150000 Total energy: -644.193409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.193409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.513876 (E_RNA) where: Base-Base interactions energy: -440.258 where: short stacking energy: -177.511 Base-Backbone interact. energy: -1.225 local terms energy: -207.031169 where: bonds (distance) C4'-P energy: -39.153 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -40.232 flat angles P-C4'-P energy: -36.723 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -522.897792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.897792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.215756 (E_RNA) where: Base-Base interactions energy: -319.995 where: short stacking energy: -150.580 Base-Backbone interact. energy: -0.702 local terms energy: -202.518288 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -564.187617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.187617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.360283 (E_RNA) where: Base-Base interactions energy: -364.786 where: short stacking energy: -159.573 Base-Backbone interact. energy: -0.396 local terms energy: -199.177694 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -54.030 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. 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: -489.870474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.329423 (E_RNA) where: Base-Base interactions energy: -311.103 where: short stacking energy: -144.448 Base-Backbone interact. energy: -0.355 local terms energy: -178.872079 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -30.421 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -458.791721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.791721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.467398 (E_RNA) where: Base-Base interactions energy: -292.787 where: short stacking energy: -121.575 Base-Backbone interact. energy: -1.062 local terms energy: -165.618291 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -48.454 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -804.755828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.755828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.063928 (E_RNA) where: Base-Base interactions energy: -533.952 where: short stacking energy: -252.385 Base-Backbone interact. energy: -0.094 local terms energy: -271.018019 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -53.124 flat angles P-C4'-P energy: -40.352 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. 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: -769.744395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.744395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.011903 (E_RNA) where: Base-Base interactions energy: -527.657 where: short stacking energy: -224.062 Base-Backbone interact. energy: 0.044 local terms energy: -247.398781 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -720.384429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.384429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.531501 (E_RNA) where: Base-Base interactions energy: -491.109 where: short stacking energy: -217.665 Base-Backbone interact. energy: -0.473 local terms energy: -228.949772 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -39.796 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -69.052 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -752.831358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.831358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.579064 (E_RNA) where: Base-Base interactions energy: -511.548 where: short stacking energy: -220.600 Base-Backbone interact. energy: -2.584 local terms energy: -243.447700 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -50.798 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -67.860 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -694.919325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.919325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.213011 (E_RNA) where: Base-Base interactions energy: -460.336 where: short stacking energy: -205.278 Base-Backbone interact. energy: -0.796 local terms energy: -234.081337 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -43.262 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -62.304 Dist. restrs. and SS energy: 0.294 (S_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: 415 Temperature: 1.150000 Total energy: -614.486060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.486060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.887639 (E_RNA) where: Base-Base interactions energy: -414.683 where: short stacking energy: -179.327 Base-Backbone interact. energy: -0.521 local terms energy: -199.683737 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -38.952 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -54.820 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. 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: -510.932759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.932759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.987426 (E_RNA) where: Base-Base interactions energy: -333.151 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.284 local terms energy: -177.552032 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.055 (S_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: 415 Temperature: 1.250000 Total energy: -519.046891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.046891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.248720 (E_RNA) where: Base-Base interactions energy: -341.558 where: short stacking energy: -155.995 Base-Backbone interact. energy: 0.835 local terms energy: -178.526323 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -44.930 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -521.707503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.707503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.364984 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -165.269 Base-Backbone interact. energy: -0.871 local terms energy: -177.673580 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -456.557864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.557864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.078692 (E_RNA) where: Base-Base interactions energy: -293.074 where: short stacking energy: -128.770 Base-Backbone interact. energy: -0.527 local terms energy: -163.477701 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -40.764 flat angles C4'-P-C4' energy: -37.467 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -783.348384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.348384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.431915 (E_RNA) where: Base-Base interactions energy: -515.646 where: short stacking energy: -225.549 Base-Backbone interact. energy: -0.772 local terms energy: -267.014083 where: bonds (distance) C4'-P energy: -50.256 bonds (distance) P-C4' energy: -51.034 flat angles C4'-P-C4' energy: -56.716 flat angles P-C4'-P energy: -30.365 tors. eta vs tors. theta energy: -78.643 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -783.553632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.553632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.873516 (E_RNA) where: Base-Base interactions energy: -527.588 where: short stacking energy: -224.778 Base-Backbone interact. energy: 0.107 local terms energy: -256.391693 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -41.068 tors. eta vs tors. theta energy: -69.810 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -734.092375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.092375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.243629 (E_RNA) where: Base-Base interactions energy: -497.834 where: short stacking energy: -218.259 Base-Backbone interact. energy: -0.329 local terms energy: -236.080338 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -42.364 flat angles C4'-P-C4' energy: -49.883 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -720.616825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.616825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.099597 (E_RNA) where: Base-Base interactions energy: -484.513 where: short stacking energy: -216.995 Base-Backbone interact. energy: -0.628 local terms energy: -237.959121 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -46.834 flat angles C4'-P-C4' energy: -50.802 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -67.715 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -691.935468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.935468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.280979 (E_RNA) where: Base-Base interactions energy: -460.933 where: short stacking energy: -200.181 Base-Backbone interact. energy: -0.369 local terms energy: -230.979221 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.346 (S_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: 416 Temperature: 1.150000 Total energy: -620.062958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.062958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.164459 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -198.692 Base-Backbone interact. energy: -0.436 local terms energy: -196.508604 where: bonds (distance) C4'-P energy: -37.942 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -46.949 flat angles P-C4'-P energy: -29.197 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -543.767399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.767399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.878746 (E_RNA) where: Base-Base interactions energy: -338.414 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.519 local terms energy: -204.946610 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -514.112072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.112072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.491822 (E_RNA) where: Base-Base interactions energy: -343.842 where: short stacking energy: -140.735 Base-Backbone interact. energy: -0.424 local terms energy: -170.225317 where: bonds (distance) C4'-P energy: -32.217 bonds (distance) P-C4' energy: -39.811 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -485.189834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.189834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.658338 (E_RNA) where: Base-Base interactions energy: -315.835 where: short stacking energy: -124.545 Base-Backbone interact. energy: -1.326 local terms energy: -168.497147 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -464.945792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.945792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.164122 (E_RNA) where: Base-Base interactions energy: -282.865 where: short stacking energy: -114.532 Base-Backbone interact. energy: 5.435 local terms energy: -187.733416 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -797.635403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.635403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.751192 (E_RNA) where: Base-Base interactions energy: -540.511 where: short stacking energy: -246.720 Base-Backbone interact. energy: -0.110 local terms energy: -257.129561 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -56.597 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -79.821 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -797.470650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.470650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.682634 (E_RNA) where: Base-Base interactions energy: -526.492 where: short stacking energy: -234.742 Base-Backbone interact. energy: -2.087 local terms energy: -269.104319 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -43.706 tors. eta vs tors. theta energy: -77.989 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -753.683325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.683325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.685425 (E_RNA) where: Base-Base interactions energy: -519.598 where: short stacking energy: -222.493 Base-Backbone interact. energy: -0.253 local terms energy: -233.834512 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -35.410 tors. eta vs tors. theta energy: -69.262 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -729.011469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.011469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.767060 (E_RNA) where: Base-Base interactions energy: -494.649 where: short stacking energy: -224.774 Base-Backbone interact. energy: 0.432 local terms energy: -236.550423 where: bonds (distance) C4'-P energy: -33.909 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -33.690 tors. eta vs tors. theta energy: -74.747 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -714.423534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.423534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.562795 (E_RNA) where: Base-Base interactions energy: -489.210 where: short stacking energy: -200.066 Base-Backbone interact. energy: -1.085 local terms energy: -224.268521 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 0.139 (S_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: 417 Temperature: 1.150000 Total energy: -590.707433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.707433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.061566 (E_RNA) where: Base-Base interactions energy: -384.358 where: short stacking energy: -161.996 Base-Backbone interact. energy: -2.029 local terms energy: -204.674936 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -40.983 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.354 (S_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: 417 Temperature: 1.200000 Total energy: -532.226875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.226875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.455704 (E_RNA) where: Base-Base interactions energy: -340.303 where: short stacking energy: -156.399 Base-Backbone interact. energy: 0.785 local terms energy: -192.937885 where: bonds (distance) C4'-P energy: -35.551 bonds (distance) P-C4' energy: -50.202 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -529.780120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.780120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.015780 (E_RNA) where: Base-Base interactions energy: -338.781 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.667 local terms energy: -190.567780 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -35.943 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -471.034826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.034826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.602218 (E_RNA) where: Base-Base interactions energy: -304.415 where: short stacking energy: -132.136 Base-Backbone interact. energy: 0.578 local terms energy: -168.765174 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -38.688 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -475.484174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.484174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.939867 (E_RNA) where: Base-Base interactions energy: -314.661 where: short stacking energy: -135.937 Base-Backbone interact. energy: -0.432 local terms energy: -160.847439 where: bonds (distance) C4'-P energy: -33.970 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -789.672588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.672588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.855380 (E_RNA) where: Base-Base interactions energy: -530.085 where: short stacking energy: -242.220 Base-Backbone interact. energy: -0.903 local terms energy: -258.867180 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -47.924 flat angles C4'-P-C4' energy: -55.151 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -76.085 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -779.198128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.198128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.211156 (E_RNA) where: Base-Base interactions energy: -522.897 where: short stacking energy: -215.972 Base-Backbone interact. energy: -0.098 local terms energy: -256.216548 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -48.427 flat angles C4'-P-C4' energy: -50.862 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -75.154 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -731.051337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.051337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.437584 (E_RNA) where: Base-Base interactions energy: -495.723 where: short stacking energy: -215.715 Base-Backbone interact. energy: 1.400 local terms energy: -237.115160 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -729.328987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.328987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.342747 (E_RNA) where: Base-Base interactions energy: -485.315 where: short stacking energy: -200.246 Base-Backbone interact. energy: -0.519 local terms energy: -243.508927 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 0.014 (S_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: 418 Temperature: 1.100000 Total energy: -693.208517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.208517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.829102 (E_RNA) where: Base-Base interactions energy: -485.591 where: short stacking energy: -192.331 Base-Backbone interact. energy: -0.571 local terms energy: -207.667928 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -30.250 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 0.621 (S_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: 418 Temperature: 1.150000 Total energy: -593.553310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.553310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.895281 (E_RNA) where: Base-Base interactions energy: -380.852 where: short stacking energy: -172.314 Base-Backbone interact. energy: 0.989 local terms energy: -214.032318 where: bonds (distance) C4'-P energy: -46.772 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -35.381 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.342 (S_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: 418 Temperature: 1.200000 Total energy: -531.602996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.602996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.016938 (E_RNA) where: Base-Base interactions energy: -345.268 where: short stacking energy: -158.020 Base-Backbone interact. energy: -0.873 local terms energy: -185.875924 where: bonds (distance) C4'-P energy: -37.585 bonds (distance) P-C4' energy: -44.097 flat angles C4'-P-C4' energy: -38.133 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -570.386353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.386353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.895704 (E_RNA) where: Base-Base interactions energy: -377.377 where: short stacking energy: -146.939 Base-Backbone interact. energy: -2.360 local terms energy: -191.158030 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -498.372390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.372390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.910427 (E_RNA) where: Base-Base interactions energy: -322.764 where: short stacking energy: -142.641 Base-Backbone interact. energy: 0.341 local terms energy: -176.487009 where: bonds (distance) C4'-P energy: -38.724 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.538 (S_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: 418 Temperature: 1.350000 Total energy: -455.977665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.977665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.111308 (E_RNA) where: Base-Base interactions energy: -295.279 where: short stacking energy: -121.753 Base-Backbone interact. energy: -0.353 local terms energy: -161.479624 where: bonds (distance) C4'-P energy: -36.532 bonds (distance) P-C4' energy: -40.258 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -792.633762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.633762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.771284 (E_RNA) where: Base-Base interactions energy: -538.057 where: short stacking energy: -227.607 Base-Backbone interact. energy: -0.293 local terms energy: -254.420894 where: bonds (distance) C4'-P energy: -46.094 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -49.647 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -73.400 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -795.489010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.489010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.378258 (E_RNA) where: Base-Base interactions energy: -533.737 where: short stacking energy: -239.250 Base-Backbone interact. energy: -1.539 local terms energy: -264.102332 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -47.461 flat angles C4'-P-C4' energy: -55.062 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -80.727 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -745.716404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.716404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.904946 (E_RNA) where: Base-Base interactions energy: -507.516 where: short stacking energy: -214.606 Base-Backbone interact. energy: 0.847 local terms energy: -239.235918 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -47.640 flat angles P-C4'-P energy: -35.618 tors. eta vs tors. theta energy: -66.321 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -723.731461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.731461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.024076 (E_RNA) where: Base-Base interactions energy: -492.856 where: short stacking energy: -219.776 Base-Backbone interact. energy: -0.730 local terms energy: -230.437593 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -69.851 Dist. restrs. and SS energy: 0.293 (S_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: 419 Temperature: 1.100000 Total energy: -706.915374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.915374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.033051 (E_RNA) where: Base-Base interactions energy: -490.147 where: short stacking energy: -212.832 Base-Backbone interact. energy: -0.060 local terms energy: -216.825914 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -45.614 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -29.735 tors. eta vs tors. theta energy: -67.473 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -547.367488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.367488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.708363 (E_RNA) where: Base-Base interactions energy: -356.610 where: short stacking energy: -142.557 Base-Backbone interact. energy: -1.707 local terms energy: -189.390503 where: bonds (distance) C4'-P energy: -42.852 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.341 (S_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: 419 Temperature: 1.200000 Total energy: -598.648742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.987585 (E_RNA) where: Base-Base interactions energy: -401.239 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.225 local terms energy: -197.523499 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -568.309705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.309705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.737201 (E_RNA) where: Base-Base interactions energy: -374.525 where: short stacking energy: -161.251 Base-Backbone interact. energy: -1.084 local terms energy: -193.129069 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -39.867 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -458.045927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.045927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.718578 (E_RNA) where: Base-Base interactions energy: -292.037 where: short stacking energy: -134.915 Base-Backbone interact. energy: -0.499 local terms energy: -166.183393 where: bonds (distance) C4'-P energy: -49.921 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.673 (S_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: 419 Temperature: 1.350000 Total energy: -443.911981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.911981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.264108 (E_RNA) where: Base-Base interactions energy: -285.352 where: short stacking energy: -131.955 Base-Backbone interact. energy: -0.118 local terms energy: -158.793944 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -799.327624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.327624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.559079 (E_RNA) where: Base-Base interactions energy: -535.259 where: short stacking energy: -238.017 Base-Backbone interact. energy: -0.017 local terms energy: -264.282570 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: 0.231 (S_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: 420 Temperature: 0.950000 Total energy: -791.288779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.288779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.449252 (E_RNA) where: Base-Base interactions energy: -538.859 where: short stacking energy: -257.718 Base-Backbone interact. energy: 0.577 local terms energy: -253.167215 where: bonds (distance) C4'-P energy: -49.576 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -33.398 tors. eta vs tors. theta energy: -77.104 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -755.259030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.259030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.666638 (E_RNA) where: Base-Base interactions energy: -522.648 where: short stacking energy: -222.707 Base-Backbone interact. energy: -1.002 local terms energy: -232.016922 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -30.332 tors. eta vs tors. theta energy: -68.450 Dist. restrs. and SS energy: 0.408 (S_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: 420 Temperature: 1.050000 Total energy: -734.078196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.078196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.252481 (E_RNA) where: Base-Base interactions energy: -491.772 where: short stacking energy: -208.549 Base-Backbone interact. energy: -0.489 local terms energy: -241.991606 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -71.431 Dist. restrs. and SS energy: 0.174 (S_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: 420 Temperature: 1.100000 Total energy: -697.452270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.452270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.116004 (E_RNA) where: Base-Base interactions energy: -468.972 where: short stacking energy: -200.111 Base-Backbone interact. energy: -0.494 local terms energy: -228.649514 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -37.462 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -543.694542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.694542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.093797 (E_RNA) where: Base-Base interactions energy: -341.548 where: short stacking energy: -157.403 Base-Backbone interact. energy: -0.309 local terms energy: -202.237249 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -28.345 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. 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: -613.086808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.086808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.184880 (E_RNA) where: Base-Base interactions energy: -403.088 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.934 local terms energy: -209.162805 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -39.184 flat angles P-C4'-P energy: -37.719 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.098 (S_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: -584.241303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.241303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.409255 (E_RNA) where: Base-Base interactions energy: -384.888 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.404 local terms energy: -199.117468 where: bonds (distance) C4'-P energy: -48.902 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -41.141 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -466.852112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.852112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.309354 (E_RNA) where: Base-Base interactions energy: -311.766 where: short stacking energy: -122.553 Base-Backbone interact. energy: 4.051 local terms energy: -161.593581 where: bonds (distance) C4'-P energy: -34.195 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -45.461 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -448.606749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.606749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.521012 (E_RNA) where: Base-Base interactions energy: -273.286 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.154 local terms energy: -176.081689 where: bonds (distance) C4'-P energy: -34.563 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -19.701 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -807.574684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.574684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.722430 (E_RNA) where: Base-Base interactions energy: -542.115 where: short stacking energy: -238.418 Base-Backbone interact. energy: -0.127 local terms energy: -265.480533 where: bonds (distance) C4'-P energy: -50.139 bonds (distance) P-C4' energy: -52.064 flat angles C4'-P-C4' energy: -55.228 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -76.167 Dist. restrs. and SS energy: 0.148 (S_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: 421 Temperature: 0.950000 Total energy: -768.255271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.255271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.506630 (E_RNA) where: Base-Base interactions energy: -516.027 where: short stacking energy: -218.249 Base-Backbone interact. energy: -0.383 local terms energy: -252.096867 where: bonds (distance) C4'-P energy: -39.842 bonds (distance) P-C4' energy: -46.353 flat angles C4'-P-C4' energy: -53.290 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -77.590 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -737.975568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.975568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.189382 (E_RNA) where: Base-Base interactions energy: -496.313 where: short stacking energy: -212.923 Base-Backbone interact. energy: 0.087 local terms energy: -241.962943 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -70.844 Dist. restrs. and SS energy: 0.214 (S_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: 421 Temperature: 1.050000 Total energy: -718.158404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.158404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.300163 (E_RNA) where: Base-Base interactions energy: -487.403 where: short stacking energy: -204.992 Base-Backbone interact. energy: -0.342 local terms energy: -230.555583 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -37.865 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -37.546 tors. eta vs tors. theta energy: -67.104 Dist. restrs. and SS energy: 0.142 (S_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: 421 Temperature: 1.100000 Total energy: -709.830592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.830592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.188967 (E_RNA) where: Base-Base interactions energy: -475.445 where: short stacking energy: -204.049 Base-Backbone interact. energy: -0.353 local terms energy: -234.391578 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -55.415 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -67.349 Dist. restrs. and SS energy: 0.358 (S_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: 421 Temperature: 1.150000 Total energy: -626.209033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.209033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.856322 (E_RNA) where: Base-Base interactions energy: -414.305 where: short stacking energy: -167.150 Base-Backbone interact. energy: -1.500 local terms energy: -211.051003 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.647 (S_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: 421 Temperature: 1.200000 Total energy: -523.047438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.047438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.561356 (E_RNA) where: Base-Base interactions energy: -327.385 where: short stacking energy: -145.891 Base-Backbone interact. energy: -2.437 local terms energy: -193.739801 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -52.543 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.514 (S_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: 421 Temperature: 1.250000 Total energy: -547.673307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.673307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.317788 (E_RNA) where: Base-Base interactions energy: -365.850 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.269 local terms energy: -182.198839 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -480.673508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.673508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.785913 (E_RNA) where: Base-Base interactions energy: -308.704 where: short stacking energy: -130.582 Base-Backbone interact. energy: -1.764 local terms energy: -170.316979 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -34.395 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -443.014786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.014786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.781376 (E_RNA) where: Base-Base interactions energy: -288.072 where: short stacking energy: -114.145 Base-Backbone interact. energy: 2.202 local terms energy: -157.911369 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -799.063922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.063922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.083752 (E_RNA) where: Base-Base interactions energy: -528.495 where: short stacking energy: -238.308 Base-Backbone interact. energy: -0.239 local terms energy: -270.349672 where: bonds (distance) C4'-P energy: -49.547 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -75.665 Dist. restrs. and SS energy: 0.020 (S_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: 422 Temperature: 0.950000 Total energy: -790.519439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.519439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.580420 (E_RNA) where: Base-Base interactions energy: -532.086 where: short stacking energy: -251.859 Base-Backbone interact. energy: 1.332 local terms energy: -259.826223 where: bonds (distance) C4'-P energy: -37.959 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -81.083 Dist. restrs. and SS energy: 0.061 (S_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: 422 Temperature: 1.000000 Total energy: -747.611836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.611836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.978334 (E_RNA) where: Base-Base interactions energy: -488.086 where: short stacking energy: -211.087 Base-Backbone interact. energy: -0.287 local terms energy: -259.605518 where: bonds (distance) C4'-P energy: -49.251 bonds (distance) P-C4' energy: -48.075 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -40.922 tors. eta vs tors. theta energy: -73.262 Dist. restrs. and SS energy: 0.366 (S_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: 422 Temperature: 1.050000 Total energy: -750.353178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.353178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.169958 (E_RNA) where: Base-Base interactions energy: -507.178 where: short stacking energy: -213.135 Base-Backbone interact. energy: -0.571 local terms energy: -246.420838 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -35.811 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: 3.817 (S_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: 422 Temperature: 1.100000 Total energy: -709.220935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.220935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.538934 (E_RNA) where: Base-Base interactions energy: -479.430 where: short stacking energy: -198.809 Base-Backbone interact. energy: -1.072 local terms energy: -229.037414 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -39.313 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: 0.318 (S_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: 422 Temperature: 1.150000 Total energy: -626.015576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.015576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.881413 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -186.318 Base-Backbone interact. energy: -0.292 local terms energy: -213.117920 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -58.517 Dist. restrs. and SS energy: 0.866 (S_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: 422 Temperature: 1.200000 Total energy: -574.014677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.014677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.327287 (E_RNA) where: Base-Base interactions energy: -387.013 where: short stacking energy: -158.826 Base-Backbone interact. energy: 0.152 local terms energy: -187.465831 where: bonds (distance) C4'-P energy: -36.107 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -44.423 Dist. restrs. and SS energy: 0.313 (S_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: -497.056755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.056755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.423665 (E_RNA) where: Base-Base interactions energy: -323.419 where: short stacking energy: -127.290 Base-Backbone interact. energy: -0.872 local terms energy: -173.132583 where: bonds (distance) C4'-P energy: -35.236 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -479.356753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.356753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.802125 (E_RNA) where: Base-Base interactions energy: -303.416 where: short stacking energy: -125.160 Base-Backbone interact. energy: -0.973 local terms energy: -175.412504 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -35.684 flat angles C4'-P-C4' energy: -44.548 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.445 (S_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: 422 Temperature: 1.350000 Total energy: -435.745766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.745766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.294648 (E_RNA) where: Base-Base interactions energy: -266.917 where: short stacking energy: -108.633 Base-Backbone interact. energy: -1.789 local terms energy: -167.588846 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -801.489830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.489830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.696346 (E_RNA) where: Base-Base interactions energy: -538.052 where: short stacking energy: -227.878 Base-Backbone interact. energy: -0.357 local terms energy: -263.287476 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -54.841 flat angles P-C4'-P energy: -36.634 tors. eta vs tors. theta energy: -78.647 Dist. restrs. and SS energy: 0.207 (S_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: 423 Temperature: 0.950000 Total energy: -795.124047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.124047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.297452 (E_RNA) where: Base-Base interactions energy: -541.940 where: short stacking energy: -246.204 Base-Backbone interact. energy: -1.038 local terms energy: -252.319565 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -48.986 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -79.769 Dist. restrs. and SS energy: 0.173 (S_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: 423 Temperature: 1.000000 Total energy: -741.848251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.848251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.107975 (E_RNA) where: Base-Base interactions energy: -493.653 where: short stacking energy: -220.117 Base-Backbone interact. energy: -0.016 local terms energy: -248.438901 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -48.595 flat angles P-C4'-P energy: -31.538 tors. eta vs tors. theta energy: -71.538 Dist. restrs. and SS energy: 0.260 (S_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: 423 Temperature: 1.050000 Total energy: -738.221272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.221272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.713331 (E_RNA) where: Base-Base interactions energy: -506.275 where: short stacking energy: -220.158 Base-Backbone interact. energy: 0.409 local terms energy: -235.847079 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -35.545 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -36.012 tors. eta vs tors. theta energy: -71.878 Dist. restrs. and SS energy: 3.492 (S_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: 423 Temperature: 1.100000 Total energy: -704.040109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.040109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.148942 (E_RNA) where: Base-Base interactions energy: -493.004 where: short stacking energy: -197.679 Base-Backbone interact. energy: -1.038 local terms energy: -210.107229 where: bonds (distance) C4'-P energy: -39.225 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -57.380 Dist. restrs. and SS energy: 0.109 (S_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: -636.099293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.099293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.370328 (E_RNA) where: Base-Base interactions energy: -428.194 where: short stacking energy: -187.820 Base-Backbone interact. energy: 2.302 local terms energy: -210.478451 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -50.800 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: 0.271 (S_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: 423 Temperature: 1.200000 Total energy: -571.803462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.803462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.082518 (E_RNA) where: Base-Base interactions energy: -373.416 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.340 local terms energy: -198.326042 where: bonds (distance) C4'-P energy: -42.795 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -486.577113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.577113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.070996 (E_RNA) where: Base-Base interactions energy: -318.483 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.749 local terms energy: -167.839508 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. 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: -470.622243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.622243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.696875 (E_RNA) where: Base-Base interactions energy: -297.876 where: short stacking energy: -137.420 Base-Backbone interact. energy: 0.595 local terms energy: -174.415968 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 1.075 (S_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: 423 Temperature: 1.350000 Total energy: -453.966559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.966559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.005638 (E_RNA) where: Base-Base interactions energy: -291.531 where: short stacking energy: -130.147 Base-Backbone interact. energy: -1.139 local terms energy: -162.335853 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -797.178812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.178812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.681825 (E_RNA) where: Base-Base interactions energy: -532.886 where: short stacking energy: -242.607 Base-Backbone interact. energy: -0.209 local terms energy: -264.587425 where: bonds (distance) C4'-P energy: -34.172 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -58.149 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -77.893 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -782.117270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.117270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.132618 (E_RNA) where: Base-Base interactions energy: -533.369 where: short stacking energy: -231.419 Base-Backbone interact. energy: -0.451 local terms energy: -248.312451 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -74.183 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -747.835240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.835240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.384339 (E_RNA) where: Base-Base interactions energy: -518.619 where: short stacking energy: -225.497 Base-Backbone interact. energy: 0.075 local terms energy: -229.840633 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -39.369 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -70.014 Dist. restrs. and SS energy: 0.549 (S_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: 424 Temperature: 1.050000 Total energy: -737.936139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.936139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.218418 (E_RNA) where: Base-Base interactions energy: -494.181 where: short stacking energy: -209.255 Base-Backbone interact. energy: -0.041 local terms energy: -243.996633 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -41.230 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -69.870 Dist. restrs. and SS energy: 0.282 (S_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: 424 Temperature: 1.100000 Total energy: -690.380406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.380406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.095636 (E_RNA) where: Base-Base interactions energy: -459.696 where: short stacking energy: -204.762 Base-Backbone interact. energy: -0.120 local terms energy: -231.279188 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -48.958 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -64.935 Dist. restrs. and SS energy: 0.715 (S_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: -624.203074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.203074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.737552 (E_RNA) where: Base-Base interactions energy: -403.825 where: short stacking energy: -159.612 Base-Backbone interact. energy: 1.060 local terms energy: -221.971880 where: bonds (distance) C4'-P energy: -48.038 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -54.121 Dist. restrs. and SS energy: 0.534 (S_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: 424 Temperature: 1.200000 Total energy: -586.614367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.614367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.551129 (E_RNA) where: Base-Base interactions energy: -398.619 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.505 local terms energy: -189.426448 where: bonds (distance) C4'-P energy: -36.084 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -38.166 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -462.937652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.937652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.159375 (E_RNA) where: Base-Base interactions energy: -298.397 where: short stacking energy: -119.653 Base-Backbone interact. energy: -1.234 local terms energy: -163.528337 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -32.040 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -475.449009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.449009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.093357 (E_RNA) where: Base-Base interactions energy: -324.817 where: short stacking energy: -136.483 Base-Backbone interact. energy: 0.410 local terms energy: -151.686015 where: bonds (distance) C4'-P energy: -33.315 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -450.757925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.757925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.353326 (E_RNA) where: Base-Base interactions energy: -282.040 where: short stacking energy: -116.978 Base-Backbone interact. energy: 3.983 local terms energy: -173.296663 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -28.002 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -780.212701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.212701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.825918 (E_RNA) where: Base-Base interactions energy: -527.277 where: short stacking energy: -221.914 Base-Backbone interact. energy: -0.103 local terms energy: -253.445448 where: bonds (distance) C4'-P energy: -45.909 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -73.314 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -766.055563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.055563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.094887 (E_RNA) where: Base-Base interactions energy: -524.095 where: short stacking energy: -218.446 Base-Backbone interact. energy: -0.452 local terms energy: -243.547711 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -46.989 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -70.347 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -763.196761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.196761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.251391 (E_RNA) where: Base-Base interactions energy: -514.357 where: short stacking energy: -228.946 Base-Backbone interact. energy: 0.125 local terms energy: -249.019574 where: bonds (distance) C4'-P energy: -41.393 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -49.351 flat angles P-C4'-P energy: -34.135 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: 0.055 (S_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: 425 Temperature: 1.050000 Total energy: -725.872459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.872459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.939661 (E_RNA) where: Base-Base interactions energy: -500.419 where: short stacking energy: -202.455 Base-Backbone interact. energy: -0.210 local terms energy: -225.310731 where: bonds (distance) C4'-P energy: -41.156 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -62.060 Dist. restrs. and SS energy: 0.067 (S_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: 425 Temperature: 1.100000 Total energy: -701.042456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.042456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.454022 (E_RNA) where: Base-Base interactions energy: -480.921 where: short stacking energy: -207.456 Base-Backbone interact. energy: 0.763 local terms energy: -223.295872 where: bonds (distance) C4'-P energy: -41.161 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -60.605 Dist. restrs. and SS energy: 2.412 (S_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: 425 Temperature: 1.150000 Total energy: -621.014535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.014535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.703620 (E_RNA) where: Base-Base interactions energy: -412.957 where: short stacking energy: -183.736 Base-Backbone interact. energy: -0.842 local terms energy: -207.903912 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. 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: -611.668550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.668550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.875468 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -175.908 Base-Backbone interact. energy: 0.250 local terms energy: -206.193215 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -37.755 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -52.737 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -505.931326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.931326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.186420 (E_RNA) where: Base-Base interactions energy: -310.591 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.647 local terms energy: -194.947636 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -49.643 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -510.365437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.833010 (E_RNA) where: Base-Base interactions energy: -337.031 where: short stacking energy: -142.687 Base-Backbone interact. energy: 3.471 local terms energy: -177.273405 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -44.487 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -413.712223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.712223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.066474 (E_RNA) where: Base-Base interactions energy: -254.894 where: short stacking energy: -104.980 Base-Backbone interact. energy: -0.658 local terms energy: -158.514499 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -30.662 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -809.886787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.886787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.259415 (E_RNA) where: Base-Base interactions energy: -546.108 where: short stacking energy: -237.163 Base-Backbone interact. energy: -0.826 local terms energy: -263.325138 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -75.980 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -779.222048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.222048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.406637 (E_RNA) where: Base-Base interactions energy: -533.359 where: short stacking energy: -218.873 Base-Backbone interact. energy: -0.582 local terms energy: -245.465288 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -51.348 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -65.803 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -766.634449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.634449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.867369 (E_RNA) where: Base-Base interactions energy: -522.275 where: short stacking energy: -230.303 Base-Backbone interact. energy: -0.279 local terms energy: -244.313110 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -48.448 flat angles C4'-P-C4' energy: -51.720 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -75.062 Dist. restrs. and SS energy: 0.233 (S_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: 426 Temperature: 1.050000 Total energy: -717.206759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.206759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.597426 (E_RNA) where: Base-Base interactions energy: -485.469 where: short stacking energy: -193.696 Base-Backbone interact. energy: -0.149 local terms energy: -231.979452 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -61.739 Dist. restrs. and SS energy: 0.391 (S_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: 426 Temperature: 1.100000 Total energy: -701.025591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.025591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.508721 (E_RNA) where: Base-Base interactions energy: -468.986 where: short stacking energy: -214.072 Base-Backbone interact. energy: -0.254 local terms energy: -234.268952 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -50.897 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -70.165 Dist. restrs. and SS energy: 2.483 (S_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: 426 Temperature: 1.150000 Total energy: -648.980045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.980045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.294619 (E_RNA) where: Base-Base interactions energy: -442.844 where: short stacking energy: -184.414 Base-Backbone interact. energy: -0.870 local terms energy: -205.580967 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. 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: -604.121107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.121107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.276706 (E_RNA) where: Base-Base interactions energy: -407.274 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.554 local terms energy: -196.448289 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -56.417 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -511.811830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.053296 (E_RNA) where: Base-Base interactions energy: -329.043 where: short stacking energy: -154.019 Base-Backbone interact. energy: 0.109 local terms energy: -183.118828 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -41.820 flat angles C4'-P-C4' energy: -45.413 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -484.299073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.299073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.712720 (E_RNA) where: Base-Base interactions energy: -325.536 where: short stacking energy: -131.764 Base-Backbone interact. energy: 1.044 local terms energy: -160.220712 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -424.245910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.245910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.179249 (E_RNA) where: Base-Base interactions energy: -274.505 where: short stacking energy: -106.247 Base-Backbone interact. energy: 1.071 local terms energy: -151.745694 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -792.827333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.827333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.845252 (E_RNA) where: Base-Base interactions energy: -531.239 where: short stacking energy: -226.539 Base-Backbone interact. energy: -0.172 local terms energy: -261.434316 where: bonds (distance) C4'-P energy: -50.497 bonds (distance) P-C4' energy: -52.004 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -76.218 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -765.210289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.210289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.254927 (E_RNA) where: Base-Base interactions energy: -516.106 where: short stacking energy: -227.729 Base-Backbone interact. energy: -0.137 local terms energy: -249.012555 where: bonds (distance) C4'-P energy: -47.198 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -72.323 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -753.233100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.233100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.371459 (E_RNA) where: Base-Base interactions energy: -525.684 where: short stacking energy: -227.060 Base-Backbone interact. energy: -0.343 local terms energy: -227.343970 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -36.205 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -64.713 Dist. restrs. and SS energy: 0.138 (S_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: 427 Temperature: 1.050000 Total energy: -739.612504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.612504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.005146 (E_RNA) where: Base-Base interactions energy: -496.269 where: short stacking energy: -232.686 Base-Backbone interact. energy: -0.245 local terms energy: -243.491645 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -42.850 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -74.267 Dist. restrs. and SS energy: 0.393 (S_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: 427 Temperature: 1.100000 Total energy: -698.428849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.428849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.458194 (E_RNA) where: Base-Base interactions energy: -477.571 where: short stacking energy: -208.932 Base-Backbone interact. energy: -0.533 local terms energy: -220.353723 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -58.962 Dist. restrs. and SS energy: 0.029 (S_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: -588.100176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.100176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.453154 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -161.391 Base-Backbone interact. energy: -0.086 local terms energy: -204.099827 where: bonds (distance) C4'-P energy: -35.392 bonds (distance) P-C4' energy: -35.701 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 2.353 (S_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: 427 Temperature: 1.200000 Total energy: -624.204936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.204936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.687322 (E_RNA) where: Base-Base interactions energy: -419.231 where: short stacking energy: -170.989 Base-Backbone interact. energy: -0.597 local terms energy: -204.858893 where: bonds (distance) C4'-P energy: -47.184 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -480.557078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.557078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.676687 (E_RNA) where: Base-Base interactions energy: -287.874 where: short stacking energy: -125.447 Base-Backbone interact. energy: -1.991 local terms energy: -190.811235 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -49.837 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -30.954 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -451.477252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.477252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.123798 (E_RNA) where: Base-Base interactions energy: -306.356 where: short stacking energy: -127.690 Base-Backbone interact. energy: 1.073 local terms energy: -146.841064 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -41.891 flat angles C4'-P-C4' energy: -38.910 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -434.389510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.389510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.621867 (E_RNA) where: Base-Base interactions energy: -269.993 where: short stacking energy: -113.912 Base-Backbone interact. energy: 4.212 local terms energy: -168.840835 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -30.029 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -789.646157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.646157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.898994 (E_RNA) where: Base-Base interactions energy: -545.986 where: short stacking energy: -237.795 Base-Backbone interact. energy: -0.534 local terms energy: -243.378709 where: bonds (distance) C4'-P energy: -39.768 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -75.101 Dist. restrs. and SS energy: 0.253 (S_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: 428 Temperature: 0.950000 Total energy: -779.851140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.851140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.143181 (E_RNA) where: Base-Base interactions energy: -509.862 where: short stacking energy: -229.914 Base-Backbone interact. energy: -0.873 local terms energy: -269.407862 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -50.392 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -80.345 Dist. restrs. and SS energy: 0.292 (S_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: 428 Temperature: 1.000000 Total energy: -755.984159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.984159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.258951 (E_RNA) where: Base-Base interactions energy: -518.196 where: short stacking energy: -232.528 Base-Backbone interact. energy: -0.051 local terms energy: -238.012434 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -48.876 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -73.296 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. 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: -726.534855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.534855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.741320 (E_RNA) where: Base-Base interactions energy: -502.322 where: short stacking energy: -212.010 Base-Backbone interact. energy: 1.222 local terms energy: -225.641168 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -38.657 flat angles C4'-P-C4' energy: -47.532 flat angles P-C4'-P energy: -30.731 tors. eta vs tors. theta energy: -63.267 Dist. restrs. and SS energy: 0.206 (S_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: 428 Temperature: 1.100000 Total energy: -740.173352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.173352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.418344 (E_RNA) where: Base-Base interactions energy: -497.519 where: short stacking energy: -220.127 Base-Backbone interact. energy: -0.152 local terms energy: -242.747105 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -30.225 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: 0.245 (S_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: 428 Temperature: 1.150000 Total energy: -605.173129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.173129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476350 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -165.143 Base-Backbone interact. energy: -0.269 local terms energy: -215.877771 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.303 (S_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: 428 Temperature: 1.200000 Total energy: -599.575717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.575717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.843594 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -165.236 Base-Backbone interact. energy: 1.684 local terms energy: -189.750244 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -40.928 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -527.520438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.520438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.840607 (E_RNA) where: Base-Base interactions energy: -331.407 where: short stacking energy: -151.726 Base-Backbone interact. energy: -0.723 local terms energy: -195.710668 where: bonds (distance) C4'-P energy: -46.301 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -478.305260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.305260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.448635 (E_RNA) where: Base-Base interactions energy: -324.377 where: short stacking energy: -120.661 Base-Backbone interact. energy: 0.136 local terms energy: -154.208184 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -36.672 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -458.408292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.408292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.947635 (E_RNA) where: Base-Base interactions energy: -292.172 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.507 local terms energy: -167.268193 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -787.541396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.541396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.683232 (E_RNA) where: Base-Base interactions energy: -540.920 where: short stacking energy: -243.635 Base-Backbone interact. energy: -0.944 local terms energy: -245.818625 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -35.976 tors. eta vs tors. theta energy: -70.101 Dist. restrs. and SS energy: 0.142 (S_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: -775.733775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.733775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.814274 (E_RNA) where: Base-Base interactions energy: -532.627 where: short stacking energy: -227.800 Base-Backbone interact. energy: -0.409 local terms energy: -242.777726 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -72.814 Dist. restrs. and SS energy: 0.080 (S_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: -751.534426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.534426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.972898 (E_RNA) where: Base-Base interactions energy: -511.079 where: short stacking energy: -229.535 Base-Backbone interact. energy: -0.873 local terms energy: -240.021021 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 0.438 (S_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: 429 Temperature: 1.050000 Total energy: -721.481901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.481901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.967263 (E_RNA) where: Base-Base interactions energy: -499.613 where: short stacking energy: -210.031 Base-Backbone interact. energy: 0.358 local terms energy: -222.711297 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -51.540 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -58.458 Dist. restrs. and SS energy: 0.485 (S_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: 429 Temperature: 1.100000 Total energy: -707.737948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.737948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.887883 (E_RNA) where: Base-Base interactions energy: -490.615 where: short stacking energy: -199.209 Base-Backbone interact. energy: -0.749 local terms energy: -216.523896 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -56.795 Dist. restrs. and SS energy: 0.150 (S_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: 429 Temperature: 1.150000 Total energy: -602.255059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.255059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.958357 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -157.790 Base-Backbone interact. energy: -0.573 local terms energy: -196.622985 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -46.537 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -575.820392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.820392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.423009 (E_RNA) where: Base-Base interactions energy: -379.194 where: short stacking energy: -154.053 Base-Backbone interact. energy: -0.527 local terms energy: -197.701725 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -44.621 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -509.523720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.523720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.014481 (E_RNA) where: Base-Base interactions energy: -322.201 where: short stacking energy: -144.608 Base-Backbone interact. energy: 0.246 local terms energy: -188.059326 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -40.040 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -466.785508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.785508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.591209 (E_RNA) where: Base-Base interactions energy: -299.224 where: short stacking energy: -136.321 Base-Backbone interact. energy: -1.748 local terms energy: -166.619109 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -28.835 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -493.755022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.755022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.600078 (E_RNA) where: Base-Base interactions energy: -319.014 where: short stacking energy: -129.655 Base-Backbone interact. energy: -1.138 local terms energy: -174.447536 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -792.011659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.011659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.069320 (E_RNA) where: Base-Base interactions energy: -532.981 where: short stacking energy: -232.867 Base-Backbone interact. energy: -1.458 local terms energy: -257.630163 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -52.219 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -69.600 Dist. restrs. and SS energy: 0.058 (S_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: -773.611075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.611075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.849716 (E_RNA) where: Base-Base interactions energy: -516.316 where: short stacking energy: -227.870 Base-Backbone interact. energy: 2.004 local terms energy: -259.537234 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -47.941 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -70.314 Dist. restrs. and SS energy: 0.239 (S_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: 430 Temperature: 1.000000 Total energy: -756.381933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.381933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.497415 (E_RNA) where: Base-Base interactions energy: -507.509 where: short stacking energy: -235.393 Base-Backbone interact. energy: -0.927 local terms energy: -248.060737 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -47.011 flat angles C4'-P-C4' energy: -47.625 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -74.288 Dist. restrs. and SS energy: 0.115 (S_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: 430 Temperature: 1.050000 Total energy: -713.127553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.127553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.435480 (E_RNA) where: Base-Base interactions energy: -480.675 where: short stacking energy: -203.702 Base-Backbone interact. energy: -0.137 local terms energy: -232.622675 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -69.984 Dist. restrs. and SS energy: 0.308 (S_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: 430 Temperature: 1.100000 Total energy: -726.555913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.555913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.743085 (E_RNA) where: Base-Base interactions energy: -486.948 where: short stacking energy: -213.296 Base-Backbone interact. energy: -0.320 local terms energy: -239.474690 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -43.593 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: 0.187 (S_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: 430 Temperature: 1.150000 Total energy: -574.589879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.589879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.486538 (E_RNA) where: Base-Base interactions energy: -384.546 where: short stacking energy: -147.690 Base-Backbone interact. energy: 0.937 local terms energy: -191.877402 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -580.511102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.511102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.828228 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.415 local terms energy: -196.353841 where: bonds (distance) C4'-P energy: -40.543 bonds (distance) P-C4' energy: -40.089 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -495.870254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.870254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.215007 (E_RNA) where: Base-Base interactions energy: -312.561 where: short stacking energy: -132.963 Base-Backbone interact. energy: -0.203 local terms energy: -183.450775 where: bonds (distance) C4'-P energy: -35.593 bonds (distance) P-C4' energy: -38.039 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -40.775 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. 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: -506.423609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.423609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.101594 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -119.604 Base-Backbone interact. energy: -0.824 local terms energy: -170.695741 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -457.628174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.628174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.851870 (E_RNA) where: Base-Base interactions energy: -283.267 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.914 local terms energy: -173.670311 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -771.444446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.444446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.748211 (E_RNA) where: Base-Base interactions energy: -535.103 where: short stacking energy: -221.982 Base-Backbone interact. energy: 0.129 local terms energy: -236.774493 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -48.235 flat angles P-C4'-P energy: -39.630 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: 0.304 (S_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: 431 Temperature: 0.950000 Total energy: -769.887382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.887382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.337816 (E_RNA) where: Base-Base interactions energy: -515.779 where: short stacking energy: -232.532 Base-Backbone interact. energy: -0.764 local terms energy: -253.794519 where: bonds (distance) C4'-P energy: -47.403 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -755.594240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.594240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.329790 (E_RNA) where: Base-Base interactions energy: -512.374 where: short stacking energy: -214.197 Base-Backbone interact. energy: -0.957 local terms energy: -242.998826 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -48.380 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -62.067 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -732.529745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.529745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.745223 (E_RNA) where: Base-Base interactions energy: -492.142 where: short stacking energy: -211.972 Base-Backbone interact. energy: -0.428 local terms energy: -240.176117 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -69.544 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -695.575483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.575483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.883826 (E_RNA) where: Base-Base interactions energy: -464.950 where: short stacking energy: -205.764 Base-Backbone interact. energy: -0.798 local terms energy: -230.135875 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -44.476 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -66.286 Dist. restrs. and SS energy: 0.308 (S_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: 431 Temperature: 1.150000 Total energy: -596.127815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.127815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.604713 (E_RNA) where: Base-Base interactions energy: -391.203 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.883 local terms energy: -204.518771 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -44.690 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.477 (S_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: 431 Temperature: 1.200000 Total energy: -573.674629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.018306 (E_RNA) where: Base-Base interactions energy: -389.533 where: short stacking energy: -156.529 Base-Backbone interact. energy: -0.427 local terms energy: -184.058955 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.344 (S_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: -526.644296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.644296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.741105 (E_RNA) where: Base-Base interactions energy: -338.085 where: short stacking energy: -143.665 Base-Backbone interact. energy: -1.770 local terms energy: -186.885824 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -42.358 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -492.559870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.559870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.171785 (E_RNA) where: Base-Base interactions energy: -308.906 where: short stacking energy: -143.023 Base-Backbone interact. energy: 0.337 local terms energy: -186.603021 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 2.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -463.720147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.720147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.885096 (E_RNA) where: Base-Base interactions energy: -297.301 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.831 local terms energy: -166.753618 where: bonds (distance) C4'-P energy: -35.501 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -37.213 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -27.723 Dist. restrs. and SS energy: 1.165 (S_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: 432 Temperature: 0.900000 Total energy: -788.244847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.244847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.785913 (E_RNA) where: Base-Base interactions energy: -532.676 where: short stacking energy: -233.942 Base-Backbone interact. energy: -0.474 local terms energy: -255.636624 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -76.984 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -784.196741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.196741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.330598 (E_RNA) where: Base-Base interactions energy: -534.496 where: short stacking energy: -217.546 Base-Backbone interact. energy: -0.644 local terms energy: -249.191076 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -53.952 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -68.597 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. 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: -745.093066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.093066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.465445 (E_RNA) where: Base-Base interactions energy: -496.071 where: short stacking energy: -222.054 Base-Backbone interact. energy: -1.176 local terms energy: -248.217793 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -47.156 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -75.752 Dist. restrs. and SS energy: 0.372 (S_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: 432 Temperature: 1.050000 Total energy: -733.474191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.474191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.617108 (E_RNA) where: Base-Base interactions energy: -485.803 where: short stacking energy: -210.819 Base-Backbone interact. energy: -0.304 local terms energy: -247.510298 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -48.592 flat angles C4'-P-C4' energy: -53.557 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -67.392 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -709.775666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.775666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.182641 (E_RNA) where: Base-Base interactions energy: -484.762 where: short stacking energy: -205.900 Base-Backbone interact. energy: 0.639 local terms energy: -226.059446 where: bonds (distance) C4'-P energy: -34.354 bonds (distance) P-C4' energy: -42.561 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -37.451 tors. eta vs tors. theta energy: -62.550 Dist. restrs. and SS energy: 0.407 (S_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: 432 Temperature: 1.150000 Total energy: -600.065684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.065684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653229 (E_RNA) where: Base-Base interactions energy: -389.685 where: short stacking energy: -168.443 Base-Backbone interact. energy: -0.791 local terms energy: -210.177398 where: bonds (distance) C4'-P energy: -37.879 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.588 (S_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: 432 Temperature: 1.200000 Total energy: -530.234818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.234818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.764115 (E_RNA) where: Base-Base interactions energy: -343.337 where: short stacking energy: -156.157 Base-Backbone interact. energy: -2.115 local terms energy: -185.311962 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -44.007 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.529 (S_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: 432 Temperature: 1.250000 Total energy: -546.326095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.326095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.161623 (E_RNA) where: Base-Base interactions energy: -357.256 where: short stacking energy: -140.908 Base-Backbone interact. energy: 0.382 local terms energy: -191.287114 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -461.367708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.367708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.399447 (E_RNA) where: Base-Base interactions energy: -275.759 where: short stacking energy: -130.790 Base-Backbone interact. energy: -0.642 local terms energy: -185.998322 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -38.318 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -489.256981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.256981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.046606 (E_RNA) where: Base-Base interactions energy: -309.158 where: short stacking energy: -155.615 Base-Backbone interact. energy: -1.267 local terms energy: -179.621519 where: bonds (distance) C4'-P energy: -44.251 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -37.702 Dist. restrs. and SS energy: 0.790 (S_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: 433 Temperature: 0.900000 Total energy: -790.575694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.575694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.957281 (E_RNA) where: Base-Base interactions energy: -535.406 where: short stacking energy: -241.301 Base-Backbone interact. energy: -0.488 local terms energy: -255.063568 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -52.064 flat angles P-C4'-P energy: -36.560 tors. eta vs tors. theta energy: -73.628 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -763.239096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.239096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.700863 (E_RNA) where: Base-Base interactions energy: -519.426 where: short stacking energy: -225.553 Base-Backbone interact. energy: -0.125 local terms energy: -244.150306 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. 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: -749.601741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.601741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.778618 (E_RNA) where: Base-Base interactions energy: -500.491 where: short stacking energy: -217.212 Base-Backbone interact. energy: -0.000 local terms energy: -249.287703 where: bonds (distance) C4'-P energy: -45.111 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -52.287 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -76.417 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -722.476509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.476509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.674518 (E_RNA) where: Base-Base interactions energy: -483.877 where: short stacking energy: -220.724 Base-Backbone interact. energy: -1.325 local terms energy: -237.472898 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -52.382 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -69.385 Dist. restrs. and SS energy: 0.198 (S_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: 433 Temperature: 1.100000 Total energy: -712.407963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.407963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.041347 (E_RNA) where: Base-Base interactions energy: -485.314 where: short stacking energy: -209.322 Base-Backbone interact. energy: 0.265 local terms energy: -227.993258 where: bonds (distance) C4'-P energy: -43.481 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -70.028 Dist. restrs. and SS energy: 0.633 (S_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: -585.165764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.165764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.368587 (E_RNA) where: Base-Base interactions energy: -385.610 where: short stacking energy: -168.754 Base-Backbone interact. energy: 1.258 local terms energy: -201.016805 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -45.285 flat angles C4'-P-C4' energy: -47.054 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.203 (S_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: 433 Temperature: 1.200000 Total energy: -516.466937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.466937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.001847 (E_RNA) where: Base-Base interactions energy: -327.681 where: short stacking energy: -148.856 Base-Backbone interact. energy: 1.140 local terms energy: -190.461254 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -36.843 flat angles C4'-P-C4' energy: -40.687 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 0.535 (S_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: 433 Temperature: 1.250000 Total energy: -550.465011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.465011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.202123 (E_RNA) where: Base-Base interactions energy: -361.721 where: short stacking energy: -154.310 Base-Backbone interact. energy: 2.610 local terms energy: -192.091294 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -36.786 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -31.721 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -471.863548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.863548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.780946 (E_RNA) where: Base-Base interactions energy: -302.078 where: short stacking energy: -134.697 Base-Backbone interact. energy: -0.166 local terms energy: -170.536638 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -37.008 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -33.228 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -449.252614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.252614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.443200 (E_RNA) where: Base-Base interactions energy: -292.836 where: short stacking energy: -130.353 Base-Backbone interact. energy: 0.506 local terms energy: -157.113798 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.191 (S_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: 434 Temperature: 0.900000 Total energy: -771.747557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.747557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.330848 (E_RNA) where: Base-Base interactions energy: -521.315 where: short stacking energy: -228.809 Base-Backbone interact. energy: -0.329 local terms energy: -250.686597 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -56.013 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -67.348 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -759.241073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.241073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.526378 (E_RNA) where: Base-Base interactions energy: -508.642 where: short stacking energy: -218.701 Base-Backbone interact. energy: -0.345 local terms energy: -250.540059 where: bonds (distance) C4'-P energy: -47.001 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -69.908 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. 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: -756.551254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.551254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.723403 (E_RNA) where: Base-Base interactions energy: -519.835 where: short stacking energy: -228.316 Base-Backbone interact. energy: -0.541 local terms energy: -236.347018 where: bonds (distance) C4'-P energy: -36.092 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -38.077 tors. eta vs tors. theta energy: -68.833 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -697.613944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.613944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.033982 (E_RNA) where: Base-Base interactions energy: -477.767 where: short stacking energy: -192.339 Base-Backbone interact. energy: -0.264 local terms energy: -220.002721 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -38.232 tors. eta vs tors. theta energy: -55.938 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -706.539221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.539221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.577201 (E_RNA) where: Base-Base interactions energy: -478.340 where: short stacking energy: -206.851 Base-Backbone interact. energy: -0.611 local terms energy: -227.626426 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: 0.038 (S_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: 434 Temperature: 1.150000 Total energy: -593.172692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.361541 (E_RNA) where: Base-Base interactions energy: -405.617 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.565 local terms energy: -187.179159 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -38.365 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.189 (S_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: 434 Temperature: 1.200000 Total energy: -611.483772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.483772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.415463 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.540 local terms energy: -198.997264 where: bonds (distance) C4'-P energy: -38.237 bonds (distance) P-C4' energy: -37.826 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 0.932 (S_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: 434 Temperature: 1.250000 Total energy: -487.996888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.996888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.160876 (E_RNA) where: Base-Base interactions energy: -309.443 where: short stacking energy: -134.306 Base-Backbone interact. energy: 0.705 local terms energy: -179.422710 where: bonds (distance) C4'-P energy: -38.460 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -486.935315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.935315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.452157 (E_RNA) where: Base-Base interactions energy: -332.611 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.609 local terms energy: -154.232362 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -28.719 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -435.535073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.535073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.811739 (E_RNA) where: Base-Base interactions energy: -284.129 where: short stacking energy: -115.505 Base-Backbone interact. energy: -0.014 local terms energy: -151.668461 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -30.135 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.277 (S_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: 435 Temperature: 0.900000 Total energy: -782.603111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.603111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.835419 (E_RNA) where: Base-Base interactions energy: -522.248 where: short stacking energy: -227.609 Base-Backbone interact. energy: -0.034 local terms energy: -260.553215 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -40.248 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -37.389 tors. eta vs tors. theta energy: -73.040 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -770.545819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.545819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.853538 (E_RNA) where: Base-Base interactions energy: -521.849 where: short stacking energy: -239.053 Base-Backbone interact. energy: 2.491 local terms energy: -251.496173 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -37.622 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. 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: -749.968672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.968672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.225422 (E_RNA) where: Base-Base interactions energy: -505.956 where: short stacking energy: -230.059 Base-Backbone interact. energy: -0.080 local terms energy: -244.188874 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -750.470712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.470712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.552196 (E_RNA) where: Base-Base interactions energy: -509.034 where: short stacking energy: -210.818 Base-Backbone interact. energy: 0.029 local terms energy: -241.546817 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -67.836 Dist. restrs. and SS energy: 0.081 (S_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: 435 Temperature: 1.100000 Total energy: -697.013754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.013754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.478555 (E_RNA) where: Base-Base interactions energy: -467.596 where: short stacking energy: -197.480 Base-Backbone interact. energy: 0.580 local terms energy: -230.463069 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: 0.465 (S_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: 435 Temperature: 1.150000 Total energy: -621.463791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.463791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.538872 (E_RNA) where: Base-Base interactions energy: -420.996 where: short stacking energy: -191.289 Base-Backbone interact. energy: -1.369 local terms energy: -199.173319 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -57.119 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -570.905242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.905242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.409770 (E_RNA) where: Base-Base interactions energy: -381.310 where: short stacking energy: -146.221 Base-Backbone interact. energy: -0.458 local terms energy: -189.642392 where: bonds (distance) C4'-P energy: -41.700 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -515.173289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.173289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.138922 (E_RNA) where: Base-Base interactions energy: -326.807 where: short stacking energy: -142.326 Base-Backbone interact. energy: -0.636 local terms energy: -189.696075 where: bonds (distance) C4'-P energy: -42.566 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -45.284 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. 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: -512.525984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.525984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.862440 (E_RNA) where: Base-Base interactions energy: -323.424 where: short stacking energy: -140.274 Base-Backbone interact. energy: -0.075 local terms energy: -189.363091 where: bonds (distance) C4'-P energy: -36.712 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -28.980 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -417.059716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.059716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.392342 (E_RNA) where: Base-Base interactions energy: -260.451 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.472 local terms energy: -157.468775 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 1.333 (S_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: 436 Temperature: 0.900000 Total energy: -796.095134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.095134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.456254 (E_RNA) where: Base-Base interactions energy: -538.856 where: short stacking energy: -243.003 Base-Backbone interact. energy: 0.993 local terms energy: -258.593150 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -51.857 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -78.673 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -779.412027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.412027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.985156 (E_RNA) where: Base-Base interactions energy: -529.888 where: short stacking energy: -232.022 Base-Backbone interact. energy: -0.237 local terms energy: -249.859912 where: bonds (distance) C4'-P energy: -41.527 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -36.479 tors. eta vs tors. theta energy: -72.572 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -758.162256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.162256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.427406 (E_RNA) where: Base-Base interactions energy: -508.433 where: short stacking energy: -216.444 Base-Backbone interact. energy: -0.096 local terms energy: -249.898568 where: bonds (distance) C4'-P energy: -45.482 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -49.742 flat angles P-C4'-P energy: -39.913 tors. eta vs tors. theta energy: -68.477 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. 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: -750.916065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.916065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.221722 (E_RNA) where: Base-Base interactions energy: -509.483 where: short stacking energy: -218.531 Base-Backbone interact. energy: -0.493 local terms energy: -241.245710 where: bonds (distance) C4'-P energy: -41.615 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -65.468 Dist. restrs. and SS energy: 0.306 (S_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: 436 Temperature: 1.100000 Total energy: -711.299999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.299999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.448190 (E_RNA) where: Base-Base interactions energy: -474.581 where: short stacking energy: -217.924 Base-Backbone interact. energy: -0.027 local terms energy: -236.839934 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -41.337 flat angles C4'-P-C4' energy: -53.911 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -69.208 Dist. restrs. and SS energy: 0.148 (S_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: 436 Temperature: 1.150000 Total energy: -604.142883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.142883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.292889 (E_RNA) where: Base-Base interactions energy: -396.926 where: short stacking energy: -175.165 Base-Backbone interact. energy: -1.632 local terms energy: -205.734499 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -56.722 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -577.840751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428587 (E_RNA) where: Base-Base interactions energy: -384.668 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.399 local terms energy: -193.361466 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -43.899 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -482.458673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.458673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.851022 (E_RNA) where: Base-Base interactions energy: -307.280 where: short stacking energy: -137.655 Base-Backbone interact. energy: -0.688 local terms energy: -174.883054 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -46.287 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -450.563611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.563611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.047074 (E_RNA) where: Base-Base interactions energy: -288.380 where: short stacking energy: -123.679 Base-Backbone interact. energy: -1.495 local terms energy: -161.171800 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -25.089 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. 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: -447.536338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.536338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.929462 (E_RNA) where: Base-Base interactions energy: -289.174 where: short stacking energy: -117.320 Base-Backbone interact. energy: -0.194 local terms energy: -158.561649 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -35.685 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 0.393 (S_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: 437 Temperature: 0.900000 Total energy: -788.845131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.845131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.972596 (E_RNA) where: Base-Base interactions energy: -528.051 where: short stacking energy: -232.554 Base-Backbone interact. energy: -0.149 local terms energy: -260.772572 where: bonds (distance) C4'-P energy: -57.362 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -54.773 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -785.629582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.629582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.753150 (E_RNA) where: Base-Base interactions energy: -530.618 where: short stacking energy: -231.038 Base-Backbone interact. energy: -0.403 local terms energy: -254.732432 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -31.919 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -753.852378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.852378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.038786 (E_RNA) where: Base-Base interactions energy: -505.734 where: short stacking energy: -219.726 Base-Backbone interact. energy: -0.799 local terms energy: -247.505725 where: bonds (distance) C4'-P energy: -41.249 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -38.298 tors. eta vs tors. theta energy: -75.142 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. 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: -754.479985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.479985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.544822 (E_RNA) where: Base-Base interactions energy: -503.539 where: short stacking energy: -214.199 Base-Backbone interact. energy: -0.492 local terms energy: -250.513434 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -35.696 tors. eta vs tors. theta energy: -72.618 Dist. restrs. and SS energy: 0.065 (S_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: 437 Temperature: 1.100000 Total energy: -700.014043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.014043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.386030 (E_RNA) where: Base-Base interactions energy: -471.335 where: short stacking energy: -195.576 Base-Backbone interact. energy: -0.205 local terms energy: -228.845928 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -42.679 flat angles P-C4'-P energy: -31.139 tors. eta vs tors. theta energy: -66.087 Dist. restrs. and SS energy: 0.372 (S_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: 437 Temperature: 1.150000 Total energy: -612.477246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.477246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.772534 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -179.871 Base-Backbone interact. energy: 0.447 local terms energy: -210.929649 where: bonds (distance) C4'-P energy: -37.775 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -54.875 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -577.706156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.706156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.219613 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -178.628 Base-Backbone interact. energy: 1.293 local terms energy: -191.025778 where: bonds (distance) C4'-P energy: -32.275 bonds (distance) P-C4' energy: -39.523 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -31.777 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -468.774407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.774407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.234106 (E_RNA) where: Base-Base interactions energy: -282.520 where: short stacking energy: -123.864 Base-Backbone interact. energy: -1.234 local terms energy: -185.479990 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -44.501 flat angles P-C4'-P energy: -30.904 tors. eta vs tors. theta energy: -28.756 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -452.828438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.828438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.784390 (E_RNA) where: Base-Base interactions energy: -290.962 where: short stacking energy: -124.605 Base-Backbone interact. energy: 0.924 local terms energy: -163.746090 where: bonds (distance) C4'-P energy: -32.307 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -30.473 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. 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: -478.147930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.147930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.374547 (E_RNA) where: Base-Base interactions energy: -307.041 where: short stacking energy: -137.471 Base-Backbone interact. energy: -0.604 local terms energy: -171.729369 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -39.793 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 1.227 (S_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: 438 Temperature: 0.900000 Total energy: -797.611819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.611819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.649821 (E_RNA) where: Base-Base interactions energy: -535.630 where: short stacking energy: -233.325 Base-Backbone interact. energy: -0.120 local terms energy: -261.900327 where: bonds (distance) C4'-P energy: -49.572 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -75.526 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -785.137701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.137701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.670124 (E_RNA) where: Base-Base interactions energy: -527.722 where: short stacking energy: -235.057 Base-Backbone interact. energy: -0.520 local terms energy: -257.428727 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -57.281 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -71.139 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -762.387113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.387113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.690821 (E_RNA) where: Base-Base interactions energy: -510.167 where: short stacking energy: -226.787 Base-Backbone interact. energy: -0.290 local terms energy: -252.233667 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -73.614 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. 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: -734.450074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.450074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.841186 (E_RNA) where: Base-Base interactions energy: -498.235 where: short stacking energy: -207.682 Base-Backbone interact. energy: -0.332 local terms energy: -236.274564 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -35.683 tors. eta vs tors. theta energy: -70.886 Dist. restrs. and SS energy: 0.391 (S_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: 438 Temperature: 1.100000 Total energy: -680.690617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.690617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.830437 (E_RNA) where: Base-Base interactions energy: -469.140 where: short stacking energy: -197.185 Base-Backbone interact. energy: -0.347 local terms energy: -211.343681 where: bonds (distance) C4'-P energy: -34.597 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -45.368 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -62.318 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -620.269895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.269895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.623688 (E_RNA) where: Base-Base interactions energy: -406.862 where: short stacking energy: -171.617 Base-Backbone interact. energy: -1.052 local terms energy: -212.709983 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -48.429 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -580.498146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.498146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.591389 (E_RNA) where: Base-Base interactions energy: -383.978 where: short stacking energy: -161.980 Base-Backbone interact. energy: -0.937 local terms energy: -203.675871 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -485.652367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.652367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.489177 (E_RNA) where: Base-Base interactions energy: -306.609 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.410 local terms energy: -180.470309 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. 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: -502.694649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.694649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.405857 (E_RNA) where: Base-Base interactions energy: -314.276 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.411 local terms energy: -188.719447 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -35.645 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 0.711 (S_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: 438 Temperature: 1.350000 Total energy: -482.550423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.550423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.549719 (E_RNA) where: Base-Base interactions energy: -304.552 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.312 local terms energy: -180.685632 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -40.482 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 2.999 (S_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: 439 Temperature: 0.900000 Total energy: -802.813857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.813857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.936551 (E_RNA) where: Base-Base interactions energy: -545.887 where: short stacking energy: -230.855 Base-Backbone interact. energy: -1.548 local terms energy: -255.501273 where: bonds (distance) C4'-P energy: -48.943 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -52.068 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -73.976 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -784.364168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.364168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.429827 (E_RNA) where: Base-Base interactions energy: -525.098 where: short stacking energy: -223.434 Base-Backbone interact. energy: -0.925 local terms energy: -258.407039 where: bonds (distance) C4'-P energy: -48.588 bonds (distance) P-C4' energy: -46.314 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. 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: -766.969351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.969351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.249599 (E_RNA) where: Base-Base interactions energy: -516.847 where: short stacking energy: -219.639 Base-Backbone interact. energy: 0.199 local terms energy: -250.601826 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -50.013 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -78.283 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. 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: -719.866476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.866476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.114764 (E_RNA) where: Base-Base interactions energy: -485.156 where: short stacking energy: -202.623 Base-Backbone interact. energy: -0.858 local terms energy: -234.100969 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -47.528 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -68.362 Dist. restrs. and SS energy: 0.248 (S_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: 439 Temperature: 1.100000 Total energy: -694.810149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.810149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.824795 (E_RNA) where: Base-Base interactions energy: -473.123 where: short stacking energy: -198.966 Base-Backbone interact. energy: 5.267 local terms energy: -226.968545 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -60.078 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -644.429452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.429452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.692699 (E_RNA) where: Base-Base interactions energy: -436.177 where: short stacking energy: -181.205 Base-Backbone interact. energy: -0.759 local terms energy: -207.756916 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -41.705 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -53.380 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -583.052557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.052557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.327824 (E_RNA) where: Base-Base interactions energy: -402.689 where: short stacking energy: -168.017 Base-Backbone interact. energy: 0.716 local terms energy: -181.353979 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -38.195 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -47.799 Dist. restrs. and SS energy: 0.275 (S_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: 439 Temperature: 1.250000 Total energy: -489.988254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.988254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.381948 (E_RNA) where: Base-Base interactions energy: -317.241 where: short stacking energy: -117.553 Base-Backbone interact. energy: 0.826 local terms energy: -173.966582 where: bonds (distance) C4'-P energy: -38.967 bonds (distance) P-C4' energy: -42.325 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -478.168092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.168092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.782957 (E_RNA) where: Base-Base interactions energy: -294.781 where: short stacking energy: -129.444 Base-Backbone interact. energy: -0.489 local terms energy: -183.512135 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -37.200 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -37.436 Dist. restrs. and SS energy: 0.615 (S_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: 439 Temperature: 1.350000 Total energy: -449.220552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.220552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.959138 (E_RNA) where: Base-Base interactions energy: -281.425 where: short stacking energy: -120.183 Base-Backbone interact. energy: 0.418 local terms energy: -168.952669 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.739 (S_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: 440 Temperature: 0.900000 Total energy: -790.833175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.833175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.953553 (E_RNA) where: Base-Base interactions energy: -525.218 where: short stacking energy: -229.193 Base-Backbone interact. energy: 1.365 local terms energy: -267.100278 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -59.403 flat angles P-C4'-P energy: -40.677 tors. eta vs tors. theta energy: -74.862 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -781.215182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.215182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.270490 (E_RNA) where: Base-Base interactions energy: -528.832 where: short stacking energy: -231.655 Base-Backbone interact. energy: -0.465 local terms energy: -251.974304 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -49.009 flat angles C4'-P-C4' energy: -55.648 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -69.120 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. 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: -751.725698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.725698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.787464 (E_RNA) where: Base-Base interactions energy: -518.767 where: short stacking energy: -231.190 Base-Backbone interact. energy: -0.560 local terms energy: -232.460650 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -55.544 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -69.458 Dist. restrs. and SS energy: 0.062 (S_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: -739.236522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.236522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.267939 (E_RNA) where: Base-Base interactions energy: -492.616 where: short stacking energy: -206.061 Base-Backbone interact. energy: -0.203 local terms energy: -246.448252 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -69.650 Dist. restrs. and SS energy: 0.031 (S_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: -693.339101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.339101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.631013 (E_RNA) where: Base-Base interactions energy: -477.977 where: short stacking energy: -198.213 Base-Backbone interact. energy: 0.618 local terms energy: -216.272075 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -50.050 flat angles C4'-P-C4' energy: -40.701 flat angles P-C4'-P energy: -30.407 tors. eta vs tors. theta energy: -51.878 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -595.581564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.011498 (E_RNA) where: Base-Base interactions energy: -380.026 where: short stacking energy: -169.957 Base-Backbone interact. energy: -1.509 local terms energy: -214.476555 where: bonds (distance) C4'-P energy: -42.528 bonds (distance) P-C4' energy: -44.865 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -596.805332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.805332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.126130 (E_RNA) where: Base-Base interactions energy: -410.044 where: short stacking energy: -179.785 Base-Backbone interact. energy: -0.782 local terms energy: -186.300254 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -55.780 Dist. restrs. and SS energy: 0.321 (S_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: 440 Temperature: 1.250000 Total energy: -503.695177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.695177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.809570 (E_RNA) where: Base-Base interactions energy: -320.829 where: short stacking energy: -140.176 Base-Backbone interact. energy: -0.557 local terms energy: -184.423884 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -39.117 flat angles P-C4'-P energy: -30.498 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -494.416301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.416301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.060402 (E_RNA) where: Base-Base interactions energy: -310.463 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.853 local terms energy: -183.744675 where: bonds (distance) C4'-P energy: -46.401 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -30.085 Dist. restrs. and SS energy: 0.644 (S_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: 440 Temperature: 1.350000 Total energy: -448.303526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.303526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.610828 (E_RNA) where: Base-Base interactions energy: -281.807 where: short stacking energy: -119.164 Base-Backbone interact. energy: -0.468 local terms energy: -166.335507 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -37.722 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.307 (S_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: 441 Temperature: 0.900000 Total energy: -792.684183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.684183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.017895 (E_RNA) where: Base-Base interactions energy: -516.545 where: short stacking energy: -230.462 Base-Backbone interact. energy: -0.370 local terms energy: -276.103163 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -43.210 tors. eta vs tors. theta energy: -77.597 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -766.608684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.608684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.879758 (E_RNA) where: Base-Base interactions energy: -527.798 where: short stacking energy: -212.409 Base-Backbone interact. energy: -1.343 local terms energy: -237.738611 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. 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: -755.148565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.148565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.584957 (E_RNA) where: Base-Base interactions energy: -494.329 where: short stacking energy: -223.736 Base-Backbone interact. energy: -0.964 local terms energy: -260.292669 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -52.824 flat angles P-C4'-P energy: -43.425 tors. eta vs tors. theta energy: -77.827 Dist. restrs. and SS energy: 0.436 (S_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: 441 Temperature: 1.050000 Total energy: -722.350231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.350231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.564424 (E_RNA) where: Base-Base interactions energy: -493.660 where: short stacking energy: -218.106 Base-Backbone interact. energy: 0.877 local terms energy: -229.781025 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -33.038 tors. eta vs tors. theta energy: -65.819 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -720.540741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.540741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.675794 (E_RNA) where: Base-Base interactions energy: -475.407 where: short stacking energy: -216.079 Base-Backbone interact. energy: -0.349 local terms energy: -244.919318 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -74.312 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -592.296901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.296901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461605 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -163.828 Base-Backbone interact. energy: -0.525 local terms energy: -193.187991 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -36.908 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -596.164407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.164407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.424390 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -170.211 Base-Backbone interact. energy: -0.226 local terms energy: -186.173991 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -35.624 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.260 (S_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: 441 Temperature: 1.250000 Total energy: -517.452445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.452445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.698390 (E_RNA) where: Base-Base interactions energy: -327.976 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.029 local terms energy: -189.692779 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -468.903713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.903713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.005844 (E_RNA) where: Base-Base interactions energy: -303.276 where: short stacking energy: -129.809 Base-Backbone interact. energy: -1.971 local terms energy: -163.758475 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -28.906 Dist. restrs. and SS energy: 0.102 (S_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: 441 Temperature: 1.350000 Total energy: -442.798316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.798316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.898321 (E_RNA) where: Base-Base interactions energy: -281.036 where: short stacking energy: -119.308 Base-Backbone interact. energy: 1.482 local terms energy: -164.343713 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 1.100 (S_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: -794.684863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.684863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.718942 (E_RNA) where: Base-Base interactions energy: -528.586 where: short stacking energy: -233.504 Base-Backbone interact. energy: -2.025 local terms energy: -264.107413 where: bonds (distance) C4'-P energy: -52.145 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -74.285 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -773.873300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.873300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.072663 (E_RNA) where: Base-Base interactions energy: -532.778 where: short stacking energy: -237.289 Base-Backbone interact. energy: -0.137 local terms energy: -241.157405 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -51.942 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: 0.199 (S_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: 442 Temperature: 1.000000 Total energy: -773.053132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.053132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.320273 (E_RNA) where: Base-Base interactions energy: -514.350 where: short stacking energy: -226.919 Base-Backbone interact. energy: -0.633 local terms energy: -258.337309 where: bonds (distance) C4'-P energy: -49.556 bonds (distance) P-C4' energy: -52.452 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -36.956 tors. eta vs tors. theta energy: -73.985 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. 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: -715.955218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.955218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.364354 (E_RNA) where: Base-Base interactions energy: -486.430 where: short stacking energy: -207.906 Base-Backbone interact. energy: -0.357 local terms energy: -229.577836 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -66.262 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -702.496974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.496974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.605543 (E_RNA) where: Base-Base interactions energy: -481.508 where: short stacking energy: -215.355 Base-Backbone interact. energy: 0.096 local terms energy: -221.192806 where: bonds (distance) C4'-P energy: -34.893 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -52.508 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -60.944 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -592.735331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.045055 (E_RNA) where: Base-Base interactions energy: -422.729 where: short stacking energy: -176.770 Base-Backbone interact. energy: 0.206 local terms energy: -170.521872 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -38.593 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -579.656009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.656009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693487 (E_RNA) where: Base-Base interactions energy: -390.167 where: short stacking energy: -158.699 Base-Backbone interact. energy: 0.635 local terms energy: -190.161274 where: bonds (distance) C4'-P energy: -34.457 bonds (distance) P-C4' energy: -47.276 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: 0.037 (S_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: 442 Temperature: 1.250000 Total energy: -487.550016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.550016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.916116 (E_RNA) where: Base-Base interactions energy: -314.889 where: short stacking energy: -121.434 Base-Backbone interact. energy: -0.617 local terms energy: -172.410388 where: bonds (distance) C4'-P energy: -39.892 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -497.337078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.337078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.644035 (E_RNA) where: Base-Base interactions energy: -334.624 where: short stacking energy: -135.400 Base-Backbone interact. energy: -0.015 local terms energy: -163.005522 where: bonds (distance) C4'-P energy: -36.080 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -38.979 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 0.307 (S_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: 442 Temperature: 1.350000 Total energy: -427.538308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.538308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.536298 (E_RNA) where: Base-Base interactions energy: -284.146 where: short stacking energy: -115.180 Base-Backbone interact. energy: -0.677 local terms energy: -143.713848 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -38.383 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.998 (S_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: -785.153400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.153400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.334778 (E_RNA) where: Base-Base interactions energy: -541.317 where: short stacking energy: -242.153 Base-Backbone interact. energy: 0.358 local terms energy: -244.375421 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -52.973 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -76.780 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -769.880232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.880232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.950226 (E_RNA) where: Base-Base interactions energy: -517.161 where: short stacking energy: -223.735 Base-Backbone interact. energy: -0.517 local terms energy: -252.272517 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 0.070 (S_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: 443 Temperature: 1.000000 Total energy: -751.945864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.945864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.124688 (E_RNA) where: Base-Base interactions energy: -516.572 where: short stacking energy: -219.823 Base-Backbone interact. energy: -0.117 local terms energy: -235.435893 where: bonds (distance) C4'-P energy: -40.659 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -77.795 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. 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: -734.027610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.027610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.193968 (E_RNA) where: Base-Base interactions energy: -500.779 where: short stacking energy: -215.008 Base-Backbone interact. energy: -0.382 local terms energy: -233.032369 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -38.111 tors. eta vs tors. theta energy: -64.077 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -710.742915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.742915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.916464 (E_RNA) where: Base-Base interactions energy: -480.824 where: short stacking energy: -195.773 Base-Backbone interact. energy: -2.190 local terms energy: -227.902262 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -46.382 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 0.174 (S_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: -622.953118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.953118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.054259 (E_RNA) where: Base-Base interactions energy: -420.061 where: short stacking energy: -182.466 Base-Backbone interact. energy: 0.644 local terms energy: -203.636458 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -48.692 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.101 (S_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: 443 Temperature: 1.200000 Total energy: -571.240744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.435930 (E_RNA) where: Base-Base interactions energy: -379.549 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.427 local terms energy: -192.459359 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -48.361 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -513.461245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.461245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.879036 (E_RNA) where: Base-Base interactions energy: -331.946 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.861 local terms energy: -181.071878 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -39.733 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -490.626807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.626807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.873743 (E_RNA) where: Base-Base interactions energy: -330.070 where: short stacking energy: -138.742 Base-Backbone interact. energy: 2.510 local terms energy: -163.313700 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 0.247 (S_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: 443 Temperature: 1.350000 Total energy: -434.803810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.803810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.548078 (E_RNA) where: Base-Base interactions energy: -288.627 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.551 local terms energy: -146.369557 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -29.357 Dist. restrs. and SS energy: 0.744 (S_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: 444 Temperature: 0.900000 Total energy: -783.695101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.695101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.764558 (E_RNA) where: Base-Base interactions energy: -525.770 where: short stacking energy: -227.282 Base-Backbone interact. energy: 0.457 local terms energy: -258.451995 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -773.084221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.084221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.626392 (E_RNA) where: Base-Base interactions energy: -527.100 where: short stacking energy: -228.732 Base-Backbone interact. energy: -0.468 local terms energy: -246.057886 where: bonds (distance) C4'-P energy: -51.654 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -68.603 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -732.027629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.027629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.302605 (E_RNA) where: Base-Base interactions energy: -489.797 where: short stacking energy: -213.828 Base-Backbone interact. energy: -0.237 local terms energy: -242.268200 where: bonds (distance) C4'-P energy: -49.408 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -66.301 Dist. restrs. and SS energy: 0.275 (S_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: 444 Temperature: 1.050000 Total energy: -715.015253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.015253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.489116 (E_RNA) where: Base-Base interactions energy: -499.405 where: short stacking energy: -217.293 Base-Backbone interact. energy: -0.329 local terms energy: -215.755774 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -51.662 flat angles P-C4'-P energy: -36.111 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -731.536911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.536911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.713397 (E_RNA) where: Base-Base interactions energy: -497.931 where: short stacking energy: -209.164 Base-Backbone interact. energy: -0.599 local terms energy: -233.183373 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -39.724 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -70.815 Dist. restrs. and SS energy: 0.176 (S_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: -625.241803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.241803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.798027 (E_RNA) where: Base-Base interactions energy: -404.113 where: short stacking energy: -179.250 Base-Backbone interact. energy: -0.058 local terms energy: -221.626614 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -58.800 Dist. restrs. and SS energy: 0.556 (S_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: 444 Temperature: 1.200000 Total energy: -570.251963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.251963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804812 (E_RNA) where: Base-Base interactions energy: -390.936 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.501 local terms energy: -179.367848 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -487.977701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.977701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.374065 (E_RNA) where: Base-Base interactions energy: -332.721 where: short stacking energy: -146.840 Base-Backbone interact. energy: -1.174 local terms energy: -154.479080 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -31.507 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -516.134431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.134431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.191127 (E_RNA) where: Base-Base interactions energy: -338.764 where: short stacking energy: -150.592 Base-Backbone interact. energy: 0.956 local terms energy: -178.383164 where: bonds (distance) C4'-P energy: -34.148 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -39.773 flat angles P-C4'-P energy: -32.944 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. 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: -447.528185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.528185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.149911 (E_RNA) where: Base-Base interactions energy: -276.780 where: short stacking energy: -124.757 Base-Backbone interact. energy: -1.145 local terms energy: -170.224005 where: bonds (distance) C4'-P energy: -36.728 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -28.340 Dist. restrs. and SS energy: 0.622 (S_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: 445 Temperature: 0.900000 Total energy: -807.712230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.712230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.380182 (E_RNA) where: Base-Base interactions energy: -553.891 where: short stacking energy: -242.270 Base-Backbone interact. energy: -0.324 local terms energy: -254.165545 where: bonds (distance) C4'-P energy: -39.969 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -52.158 flat angles P-C4'-P energy: -37.284 tors. eta vs tors. theta energy: -77.600 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -777.632105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.632105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.854154 (E_RNA) where: Base-Base interactions energy: -521.622 where: short stacking energy: -230.871 Base-Backbone interact. energy: 1.775 local terms energy: -258.007773 where: bonds (distance) C4'-P energy: -50.486 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -72.694 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -749.732512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.732512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.885828 (E_RNA) where: Base-Base interactions energy: -504.587 where: short stacking energy: -219.786 Base-Backbone interact. energy: -0.080 local terms energy: -245.219488 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -53.618 flat angles P-C4'-P energy: -35.482 tors. eta vs tors. theta energy: -72.503 Dist. restrs. and SS energy: 0.153 (S_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: 445 Temperature: 1.050000 Total energy: -735.481219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.481219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.318377 (E_RNA) where: Base-Base interactions energy: -496.237 where: short stacking energy: -206.378 Base-Backbone interact. energy: -0.201 local terms energy: -239.880973 where: bonds (distance) C4'-P energy: -53.805 bonds (distance) P-C4' energy: -44.150 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -34.590 tors. eta vs tors. theta energy: -58.783 Dist. restrs. and SS energy: 0.837 (S_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: 445 Temperature: 1.100000 Total energy: -672.525771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.525771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.958045 (E_RNA) where: Base-Base interactions energy: -448.240 where: short stacking energy: -195.837 Base-Backbone interact. energy: -0.216 local terms energy: -224.501527 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -30.949 tors. eta vs tors. theta energy: -57.440 Dist. restrs. and SS energy: 0.432 (S_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: -604.359055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.041656 (E_RNA) where: Base-Base interactions energy: -401.415 where: short stacking energy: -168.421 Base-Backbone interact. energy: 0.729 local terms energy: -204.354858 where: bonds (distance) C4'-P energy: -37.130 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -40.247 flat angles P-C4'-P energy: -38.040 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.683 (S_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: 445 Temperature: 1.200000 Total energy: -563.835859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.835859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380369 (E_RNA) where: Base-Base interactions energy: -377.852 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.343 local terms energy: -186.185608 where: bonds (distance) C4'-P energy: -36.292 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -507.496811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.496811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.829276 (E_RNA) where: Base-Base interactions energy: -325.634 where: short stacking energy: -152.207 Base-Backbone interact. energy: 0.058 local terms energy: -182.252660 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -37.413 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -479.944091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.944091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.454899 (E_RNA) where: Base-Base interactions energy: -316.449 where: short stacking energy: -117.828 Base-Backbone interact. energy: 1.000 local terms energy: -165.005933 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. 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: -443.736403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.736403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.702174 (E_RNA) where: Base-Base interactions energy: -281.972 where: short stacking energy: -138.856 Base-Backbone interact. energy: -1.400 local terms energy: -162.330140 where: bonds (distance) C4'-P energy: -38.155 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -28.318 Dist. restrs. and SS energy: 1.966 (S_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: 446 Temperature: 0.900000 Total energy: -803.360041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.360041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.864118 (E_RNA) where: Base-Base interactions energy: -543.216 where: short stacking energy: -231.309 Base-Backbone interact. energy: -0.074 local terms energy: -261.573694 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -59.912 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -76.226 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -758.843450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.843450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.012222 (E_RNA) where: Base-Base interactions energy: -504.810 where: short stacking energy: -225.323 Base-Backbone interact. energy: -0.508 local terms energy: -253.694764 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -56.941 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -68.617 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -750.787479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.787479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.883571 (E_RNA) where: Base-Base interactions energy: -513.516 where: short stacking energy: -222.892 Base-Backbone interact. energy: -0.138 local terms energy: -237.230193 where: bonds (distance) C4'-P energy: -46.566 bonds (distance) P-C4' energy: -41.724 flat angles C4'-P-C4' energy: -52.051 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -74.439 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -727.192453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.192453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.433525 (E_RNA) where: Base-Base interactions energy: -501.787 where: short stacking energy: -216.104 Base-Backbone interact. energy: -0.176 local terms energy: -225.470369 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -54.077 flat angles P-C4'-P energy: -29.015 tors. eta vs tors. theta energy: -64.161 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -693.857123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.857123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.626292 (E_RNA) where: Base-Base interactions energy: -454.408 where: short stacking energy: -196.757 Base-Backbone interact. energy: -0.495 local terms energy: -239.723957 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -46.292 flat angles C4'-P-C4' energy: -50.563 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 0.769 (S_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: -600.532578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.532578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.971368 (E_RNA) where: Base-Base interactions energy: -394.141 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.956 local terms energy: -206.873864 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. 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: -507.178098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.178098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.837700 (E_RNA) where: Base-Base interactions energy: -330.876 where: short stacking energy: -134.483 Base-Backbone interact. energy: -1.196 local terms energy: -175.765117 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -46.213 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.660 (S_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: 446 Temperature: 1.250000 Total energy: -544.701633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.701633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.017872 (E_RNA) where: Base-Base interactions energy: -363.405 where: short stacking energy: -151.227 Base-Backbone interact. energy: 1.156 local terms energy: -182.768961 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -40.625 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -501.556636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.556636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.568807 (E_RNA) where: Base-Base interactions energy: -332.892 where: short stacking energy: -139.328 Base-Backbone interact. energy: -1.629 local terms energy: -167.047794 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -37.261 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. 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: -474.374641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.374641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.332110 (E_RNA) where: Base-Base interactions energy: -299.533 where: short stacking energy: -136.784 Base-Backbone interact. energy: 0.118 local terms energy: -175.917742 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -41.905 flat angles C4'-P-C4' energy: -39.787 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -31.437 Dist. restrs. and SS energy: 0.957 (S_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: 447 Temperature: 0.900000 Total energy: -817.383464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.383464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.745774 (E_RNA) where: Base-Base interactions energy: -556.766 where: short stacking energy: -241.607 Base-Backbone interact. energy: 6.023 local terms energy: -267.003466 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -79.118 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -777.617079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.617079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.825731 (E_RNA) where: Base-Base interactions energy: -531.886 where: short stacking energy: -242.433 Base-Backbone interact. energy: -0.774 local terms energy: -245.165257 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -51.539 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -72.988 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -743.469937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.469937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.761583 (E_RNA) where: Base-Base interactions energy: -508.235 where: short stacking energy: -215.872 Base-Backbone interact. energy: -1.599 local terms energy: -233.927210 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -50.746 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -69.102 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -733.119320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.119320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.677843 (E_RNA) where: Base-Base interactions energy: -491.185 where: short stacking energy: -211.899 Base-Backbone interact. energy: -0.218 local terms energy: -242.275089 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -36.762 flat angles C4'-P-C4' energy: -52.906 flat angles P-C4'-P energy: -30.633 tors. eta vs tors. theta energy: -73.161 Dist. restrs. and SS energy: 0.559 (S_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: 447 Temperature: 1.100000 Total energy: -692.639728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.639728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.007172 (E_RNA) where: Base-Base interactions energy: -470.892 where: short stacking energy: -197.059 Base-Backbone interact. energy: -1.057 local terms energy: -221.058705 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -59.048 Dist. restrs. and SS energy: 0.367 (S_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: 447 Temperature: 1.150000 Total energy: -605.597248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.597248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608795 (E_RNA) where: Base-Base interactions energy: -392.941 where: short stacking energy: -190.708 Base-Backbone interact. energy: -0.300 local terms energy: -213.367514 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -43.493 flat angles C4'-P-C4' energy: -38.941 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -518.487500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.487500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.569330 (E_RNA) where: Base-Base interactions energy: -325.410 where: short stacking energy: -139.206 Base-Backbone interact. energy: -1.271 local terms energy: -191.887942 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -538.397928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.397928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.721922 (E_RNA) where: Base-Base interactions energy: -349.156 where: short stacking energy: -164.989 Base-Backbone interact. energy: 1.681 local terms energy: -194.246962 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.004 Dist. restrs. and SS energy: 3.324 (S_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: -512.588570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.588570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.802387 (E_RNA) where: Base-Base interactions energy: -339.866 where: short stacking energy: -148.611 Base-Backbone interact. energy: -2.142 local terms energy: -170.793810 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. 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: -440.559512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.559512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.030382 (E_RNA) where: Base-Base interactions energy: -290.247 where: short stacking energy: -116.535 Base-Backbone interact. energy: 0.618 local terms energy: -151.401771 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -786.085476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.085476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.230562 (E_RNA) where: Base-Base interactions energy: -528.202 where: short stacking energy: -235.708 Base-Backbone interact. energy: -0.469 local terms energy: -257.559936 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -53.771 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -73.617 Dist. restrs. and SS energy: 0.145 (S_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: 448 Temperature: 0.950000 Total energy: -782.695745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.695745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.996893 (E_RNA) where: Base-Base interactions energy: -527.145 where: short stacking energy: -234.130 Base-Backbone interact. energy: -0.632 local terms energy: -255.219845 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -55.665 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -82.576 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -739.854071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.854071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.046501 (E_RNA) where: Base-Base interactions energy: -502.029 where: short stacking energy: -218.740 Base-Backbone interact. energy: 1.470 local terms energy: -239.487614 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -44.587 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -70.851 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -733.187019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.187019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.718572 (E_RNA) where: Base-Base interactions energy: -482.193 where: short stacking energy: -211.280 Base-Backbone interact. energy: -0.603 local terms energy: -250.923318 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -72.193 Dist. restrs. and SS energy: 0.532 (S_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: 448 Temperature: 1.100000 Total energy: -721.499816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.499816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.646316 (E_RNA) where: Base-Base interactions energy: -489.345 where: short stacking energy: -212.003 Base-Backbone interact. energy: -0.343 local terms energy: -231.958470 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -46.178 flat angles C4'-P-C4' energy: -47.115 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -69.629 Dist. restrs. and SS energy: 0.146 (S_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: 448 Temperature: 1.150000 Total energy: -581.427040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.427040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.931575 (E_RNA) where: Base-Base interactions energy: -375.600 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.143 local terms energy: -206.188966 where: bonds (distance) C4'-P energy: -38.959 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -526.996282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.996282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.872319 (E_RNA) where: Base-Base interactions energy: -330.689 where: short stacking energy: -143.921 Base-Backbone interact. energy: 0.624 local terms energy: -197.807120 where: bonds (distance) C4'-P energy: -40.607 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -38.245 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -508.578389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.578389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.208682 (E_RNA) where: Base-Base interactions energy: -320.245 where: short stacking energy: -140.512 Base-Backbone interact. energy: 0.743 local terms energy: -189.707483 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.630 (S_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: -469.843999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.843999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.303118 (E_RNA) where: Base-Base interactions energy: -305.881 where: short stacking energy: -118.905 Base-Backbone interact. energy: -0.409 local terms energy: -164.012710 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. 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: -432.556386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.556386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.571619 (E_RNA) where: Base-Base interactions energy: -275.346 where: short stacking energy: -117.952 Base-Backbone interact. energy: 0.484 local terms energy: -158.709349 where: bonds (distance) C4'-P energy: -35.182 bonds (distance) P-C4' energy: -43.873 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -783.627444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.627444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.804098 (E_RNA) where: Base-Base interactions energy: -533.038 where: short stacking energy: -210.664 Base-Backbone interact. energy: -0.833 local terms energy: -249.933203 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -49.605 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -65.811 Dist. restrs. and SS energy: 0.177 (S_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: 449 Temperature: 0.950000 Total energy: -771.216533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.216533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.687797 (E_RNA) where: Base-Base interactions energy: -519.527 where: short stacking energy: -234.085 Base-Backbone interact. energy: 0.207 local terms energy: -252.367638 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -53.590 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -72.524 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -738.109639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.109639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.392121 (E_RNA) where: Base-Base interactions energy: -495.732 where: short stacking energy: -206.820 Base-Backbone interact. energy: -0.442 local terms energy: -242.217442 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -743.383101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.383101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.476162 (E_RNA) where: Base-Base interactions energy: -498.114 where: short stacking energy: -216.078 Base-Backbone interact. energy: 0.494 local terms energy: -245.856627 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: 0.093 (S_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: 449 Temperature: 1.100000 Total energy: -696.345963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.345963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.453056 (E_RNA) where: Base-Base interactions energy: -469.717 where: short stacking energy: -215.383 Base-Backbone interact. energy: -0.416 local terms energy: -226.320049 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -51.999 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -64.268 Dist. restrs. and SS energy: 0.107 (S_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: 449 Temperature: 1.150000 Total energy: -625.177158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.177158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.590940 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -169.366 Base-Backbone interact. energy: -0.598 local terms energy: -215.291330 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -45.221 flat angles C4'-P-C4' energy: -51.161 flat angles P-C4'-P energy: -34.900 tors. eta vs tors. theta energy: -40.565 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -522.027468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.027468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.369486 (E_RNA) where: Base-Base interactions energy: -335.833 where: short stacking energy: -154.099 Base-Backbone interact. energy: -0.954 local terms energy: -185.582083 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -489.821816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.821816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.259805 (E_RNA) where: Base-Base interactions energy: -301.885 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.627 local terms energy: -187.748610 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -38.279 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.438 (S_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: -502.881704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.881704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.186875 (E_RNA) where: Base-Base interactions energy: -333.048 where: short stacking energy: -128.976 Base-Backbone interact. energy: 0.796 local terms energy: -170.934759 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -39.347 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. 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: -462.823515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.823515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.002586 (E_RNA) where: Base-Base interactions energy: -304.305 where: short stacking energy: -129.694 Base-Backbone interact. energy: -0.826 local terms energy: -157.872294 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -39.598 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -26.708 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -787.480152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.480152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.579542 (E_RNA) where: Base-Base interactions energy: -535.996 where: short stacking energy: -240.637 Base-Backbone interact. energy: -0.573 local terms energy: -251.010890 where: bonds (distance) C4'-P energy: -46.914 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -68.823 Dist. restrs. and SS energy: 0.099 (S_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: 450 Temperature: 0.950000 Total energy: -790.958566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.958566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.290223 (E_RNA) where: Base-Base interactions energy: -539.287 where: short stacking energy: -241.960 Base-Backbone interact. energy: -1.426 local terms energy: -250.576958 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -52.695 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -77.170 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -752.718825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.718825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.025877 (E_RNA) where: Base-Base interactions energy: -505.878 where: short stacking energy: -222.220 Base-Backbone interact. energy: 1.575 local terms energy: -248.723330 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -41.531 tors. eta vs tors. theta energy: -69.746 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -722.184633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.184633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.427980 (E_RNA) where: Base-Base interactions energy: -503.704 where: short stacking energy: -215.713 Base-Backbone interact. energy: 1.040 local terms energy: -219.763681 where: bonds (distance) C4'-P energy: -31.475 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -66.656 Dist. restrs. and SS energy: 0.243 (S_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: 450 Temperature: 1.100000 Total energy: -701.384186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.384186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.877270 (E_RNA) where: Base-Base interactions energy: -469.565 where: short stacking energy: -204.185 Base-Backbone interact. energy: -1.007 local terms energy: -231.305740 where: bonds (distance) C4'-P energy: -49.672 bonds (distance) P-C4' energy: -36.324 flat angles C4'-P-C4' energy: -46.459 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -66.317 Dist. restrs. and SS energy: 0.493 (S_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: 450 Temperature: 1.150000 Total energy: -614.647828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.647828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.140766 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -172.252 Base-Backbone interact. energy: 0.275 local terms energy: -216.102959 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -45.632 flat angles C4'-P-C4' energy: -47.934 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -506.522993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.522993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.787283 (E_RNA) where: Base-Base interactions energy: -324.293 where: short stacking energy: -131.321 Base-Backbone interact. energy: -1.414 local terms energy: -181.080604 where: bonds (distance) C4'-P energy: -33.890 bonds (distance) P-C4' energy: -46.577 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -32.457 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -468.645276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.645276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.991978 (E_RNA) where: Base-Base interactions energy: -296.745 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.254 local terms energy: -171.993160 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 0.347 (S_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: -525.268339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.268339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.586150 (E_RNA) where: Base-Base interactions energy: -364.686 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.067 local terms energy: -160.833092 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -29.810 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. 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: -444.418798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.418798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.194177 (E_RNA) where: Base-Base interactions energy: -280.859 where: short stacking energy: -111.518 Base-Backbone interact. energy: 0.287 local terms energy: -164.622112 where: bonds (distance) C4'-P energy: -35.573 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -796.738637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.738637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.068236 (E_RNA) where: Base-Base interactions energy: -537.021 where: short stacking energy: -242.609 Base-Backbone interact. energy: 0.316 local terms energy: -260.362638 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -73.485 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -762.833712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.833712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.086154 (E_RNA) where: Base-Base interactions energy: -510.715 where: short stacking energy: -227.912 Base-Backbone interact. energy: 0.493 local terms energy: -252.863693 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -37.547 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 0.252 (S_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: 451 Temperature: 1.000000 Total energy: -770.256010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.256010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.590885 (E_RNA) where: Base-Base interactions energy: -513.402 where: short stacking energy: -231.798 Base-Backbone interact. energy: -0.115 local terms energy: -257.073971 where: bonds (distance) C4'-P energy: -49.887 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -723.069703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.069703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.798518 (E_RNA) where: Base-Base interactions energy: -486.007 where: short stacking energy: -215.386 Base-Backbone interact. energy: -0.073 local terms energy: -237.718744 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -46.811 flat angles C4'-P-C4' energy: -46.709 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -64.947 Dist. restrs. and SS energy: 0.729 (S_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: 451 Temperature: 1.100000 Total energy: -691.193284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.193284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.988736 (E_RNA) where: Base-Base interactions energy: -476.891 where: short stacking energy: -207.980 Base-Backbone interact. energy: -0.736 local terms energy: -214.362274 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 0.795 (S_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: 451 Temperature: 1.150000 Total energy: -625.574851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.574851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.166811 (E_RNA) where: Base-Base interactions energy: -415.554 where: short stacking energy: -184.719 Base-Backbone interact. energy: -0.955 local terms energy: -209.658398 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -38.307 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -56.256 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -510.466688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.466688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.750316 (E_RNA) where: Base-Base interactions energy: -308.977 where: short stacking energy: -137.197 Base-Backbone interact. energy: 0.324 local terms energy: -202.096888 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -47.667 flat angles C4'-P-C4' energy: -46.954 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.284 (S_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: -508.672526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.672526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318715 (E_RNA) where: Base-Base interactions energy: -335.286 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.043 local terms energy: -173.989040 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -33.159 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -482.791944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.791944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.139074 (E_RNA) where: Base-Base interactions energy: -311.956 where: short stacking energy: -126.736 Base-Backbone interact. energy: -0.975 local terms energy: -170.207197 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. 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: -426.334191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.334191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.357445 (E_RNA) where: Base-Base interactions energy: -265.771 where: short stacking energy: -128.990 Base-Backbone interact. energy: 1.864 local terms energy: -164.450662 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -787.642279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.642279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.755490 (E_RNA) where: Base-Base interactions energy: -540.222 where: short stacking energy: -237.563 Base-Backbone interact. energy: -0.518 local terms energy: -247.016380 where: bonds (distance) C4'-P energy: -50.092 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -67.806 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -763.070282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.070282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.509518 (E_RNA) where: Base-Base interactions energy: -520.579 where: short stacking energy: -227.695 Base-Backbone interact. energy: -0.523 local terms energy: -242.406981 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -49.667 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -64.078 Dist. restrs. and SS energy: 0.439 (S_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: 452 Temperature: 1.000000 Total energy: -758.037809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.037809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.527222 (E_RNA) where: Base-Base interactions energy: -505.182 where: short stacking energy: -235.318 Base-Backbone interact. energy: -1.206 local terms energy: -252.139116 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -79.573 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -719.216501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.216501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.560446 (E_RNA) where: Base-Base interactions energy: -479.118 where: short stacking energy: -206.343 Base-Backbone interact. energy: 0.032 local terms energy: -240.475105 where: bonds (distance) C4'-P energy: -49.912 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -29.318 tors. eta vs tors. theta energy: -63.326 Dist. restrs. and SS energy: 0.344 (S_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: 452 Temperature: 1.100000 Total energy: -712.482302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.482302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.806568 (E_RNA) where: Base-Base interactions energy: -483.732 where: short stacking energy: -203.301 Base-Backbone interact. energy: -0.780 local terms energy: -228.295056 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -46.774 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 0.324 (S_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: 452 Temperature: 1.150000 Total energy: -634.098193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.098193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.673406 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -185.505 Base-Backbone interact. energy: -1.749 local terms energy: -215.701941 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -48.215 flat angles C4'-P-C4' energy: -46.335 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.575 (S_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: 452 Temperature: 1.200000 Total energy: -520.753207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.753207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784737 (E_RNA) where: Base-Base interactions energy: -326.918 where: short stacking energy: -142.044 Base-Backbone interact. energy: -1.613 local terms energy: -193.254230 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -29.411 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -495.364208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.364208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.530849 (E_RNA) where: Base-Base interactions energy: -308.074 where: short stacking energy: -146.315 Base-Backbone interact. energy: -0.912 local terms energy: -186.545199 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -446.337441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.337441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.183743 (E_RNA) where: Base-Base interactions energy: -276.313 where: short stacking energy: -121.865 Base-Backbone interact. energy: -1.854 local terms energy: -170.016320 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -23.272 Dist. restrs. and SS energy: 1.846 (S_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: 452 Temperature: 1.350000 Total energy: -426.518432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.518432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.467677 (E_RNA) where: Base-Base interactions energy: -276.767 where: short stacking energy: -116.876 Base-Backbone interact. energy: 2.296 local terms energy: -153.997193 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -40.816 flat angles C4'-P-C4' energy: -40.990 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -786.593141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.593141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.643509 (E_RNA) where: Base-Base interactions energy: -525.238 where: short stacking energy: -245.731 Base-Backbone interact. energy: -0.965 local terms energy: -260.440355 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -78.473 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -762.894369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.894369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.196031 (E_RNA) where: Base-Base interactions energy: -520.242 where: short stacking energy: -228.974 Base-Backbone interact. energy: -0.741 local terms energy: -242.212210 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -69.684 Dist. restrs. and SS energy: 0.302 (S_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: 453 Temperature: 1.000000 Total energy: -749.008029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.008029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.242393 (E_RNA) where: Base-Base interactions energy: -504.797 where: short stacking energy: -227.993 Base-Backbone interact. energy: -0.100 local terms energy: -244.344820 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -73.540 Dist. restrs. and SS energy: 0.234 (S_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: 453 Temperature: 1.050000 Total energy: -721.270597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.270597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.406055 (E_RNA) where: Base-Base interactions energy: -488.778 where: short stacking energy: -207.969 Base-Backbone interact. energy: -0.262 local terms energy: -232.365651 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -39.285 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -66.841 Dist. restrs. and SS energy: 0.135 (S_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: 453 Temperature: 1.100000 Total energy: -688.739781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.739781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.056911 (E_RNA) where: Base-Base interactions energy: -467.789 where: short stacking energy: -206.579 Base-Backbone interact. energy: -2.326 local terms energy: -218.941371 where: bonds (distance) C4'-P energy: -38.783 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -63.546 Dist. restrs. and SS energy: 0.317 (S_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: -624.144192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.144192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.597178 (E_RNA) where: Base-Base interactions energy: -408.932 where: short stacking energy: -168.595 Base-Backbone interact. energy: -1.330 local terms energy: -214.334459 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -44.466 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.453 (S_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: 453 Temperature: 1.200000 Total energy: -512.141099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.141099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.280392 (E_RNA) where: Base-Base interactions energy: -316.217 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.699 local terms energy: -195.364895 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -47.845 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.139 (S_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: 453 Temperature: 1.250000 Total energy: -508.461689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.461689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.930628 (E_RNA) where: Base-Base interactions energy: -333.025 where: short stacking energy: -139.954 Base-Backbone interact. energy: 1.596 local terms energy: -177.500743 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -466.070939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.070939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.547199 (E_RNA) where: Base-Base interactions energy: -295.021 where: short stacking energy: -126.518 Base-Backbone interact. energy: -0.744 local terms energy: -170.782235 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 0.476 (S_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: 453 Temperature: 1.350000 Total energy: -431.582438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.582438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.278147 (E_RNA) where: Base-Base interactions energy: -287.323 where: short stacking energy: -121.876 Base-Backbone interact. energy: -0.576 local terms energy: -145.378468 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -792.104985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.104985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.260082 (E_RNA) where: Base-Base interactions energy: -524.996 where: short stacking energy: -228.876 Base-Backbone interact. energy: -0.118 local terms energy: -267.145419 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -57.775 flat angles P-C4'-P energy: -37.337 tors. eta vs tors. theta energy: -74.319 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -770.195955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.195955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.634970 (E_RNA) where: Base-Base interactions energy: -515.280 where: short stacking energy: -232.331 Base-Backbone interact. energy: -0.135 local terms energy: -255.220012 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -38.248 tors. eta vs tors. theta energy: -71.811 Dist. restrs. and SS energy: 0.439 (S_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: 454 Temperature: 1.000000 Total energy: -762.637078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.637078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.795941 (E_RNA) where: Base-Base interactions energy: -513.355 where: short stacking energy: -232.346 Base-Backbone interact. energy: -0.249 local terms energy: -249.192680 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -42.067 flat angles C4'-P-C4' energy: -51.957 flat angles P-C4'-P energy: -40.622 tors. eta vs tors. theta energy: -75.896 Dist. restrs. and SS energy: 0.159 (S_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: 454 Temperature: 1.050000 Total energy: -709.214724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.214724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.288805 (E_RNA) where: Base-Base interactions energy: -465.050 where: short stacking energy: -195.946 Base-Backbone interact. energy: -0.523 local terms energy: -243.715290 where: bonds (distance) C4'-P energy: -47.617 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -70.096 Dist. restrs. and SS energy: 0.074 (S_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: 454 Temperature: 1.100000 Total energy: -679.032598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.032598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.202061 (E_RNA) where: Base-Base interactions energy: -468.773 where: short stacking energy: -189.441 Base-Backbone interact. energy: 5.259 local terms energy: -215.688266 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 0.169 (S_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: -621.856960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.856960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.147644 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -175.274 Base-Backbone interact. energy: -1.450 local terms energy: -217.341433 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -45.025 flat angles C4'-P-C4' energy: -47.935 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 1.291 (S_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: 454 Temperature: 1.200000 Total energy: -470.360522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.360522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.623488 (E_RNA) where: Base-Base interactions energy: -296.604 where: short stacking energy: -133.059 Base-Backbone interact. energy: 1.309 local terms energy: -180.327872 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -31.124 Dist. restrs. and SS energy: 5.263 (S_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: -498.465586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.465586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141922 (E_RNA) where: Base-Base interactions energy: -307.428 where: short stacking energy: -142.848 Base-Backbone interact. energy: -0.155 local terms energy: -193.559238 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -38.498 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -526.669050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.669050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.698188 (E_RNA) where: Base-Base interactions energy: -355.305 where: short stacking energy: -150.101 Base-Backbone interact. energy: 1.610 local terms energy: -174.002861 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -35.544 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -28.382 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 1.029 (S_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: 454 Temperature: 1.350000 Total energy: -419.088566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.088566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.818693 (E_RNA) where: Base-Base interactions energy: -277.493 where: short stacking energy: -118.867 Base-Backbone interact. energy: -0.687 local terms energy: -142.638438 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -17.923 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -807.183998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.183998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.334557 (E_RNA) where: Base-Base interactions energy: -531.752 where: short stacking energy: -244.405 Base-Backbone interact. energy: -0.846 local terms energy: -274.736278 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -41.213 tors. eta vs tors. theta energy: -77.383 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -759.040821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.040821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.096196 (E_RNA) where: Base-Base interactions energy: -508.275 where: short stacking energy: -222.788 Base-Backbone interact. energy: -0.358 local terms energy: -250.462549 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -44.346 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -68.235 Dist. restrs. and SS energy: 0.055 (S_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: 455 Temperature: 1.000000 Total energy: -747.511796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.511796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.558077 (E_RNA) where: Base-Base interactions energy: -505.701 where: short stacking energy: -224.636 Base-Backbone interact. energy: -0.113 local terms energy: -241.744537 where: bonds (distance) C4'-P energy: -37.321 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -48.974 flat angles P-C4'-P energy: -38.529 tors. eta vs tors. theta energy: -72.828 Dist. restrs. and SS energy: 0.046 (S_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: 455 Temperature: 1.050000 Total energy: -689.993648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.993648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.358500 (E_RNA) where: Base-Base interactions energy: -459.478 where: short stacking energy: -201.533 Base-Backbone interact. energy: -0.425 local terms energy: -230.455970 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -45.272 flat angles C4'-P-C4' energy: -49.641 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -64.388 Dist. restrs. and SS energy: 0.365 (S_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: 455 Temperature: 1.100000 Total energy: -705.149140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.149140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.777486 (E_RNA) where: Base-Base interactions energy: -463.513 where: short stacking energy: -202.503 Base-Backbone interact. energy: -0.235 local terms energy: -242.029278 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -51.584 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -29.130 tors. eta vs tors. theta energy: -70.160 Dist. restrs. and SS energy: 0.628 (S_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: 455 Temperature: 1.150000 Total energy: -613.989618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.989618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.206463 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.579 local terms energy: -208.123083 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -52.495 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -488.274189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.274189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.530096 (E_RNA) where: Base-Base interactions energy: -310.370 where: short stacking energy: -145.998 Base-Backbone interact. energy: 2.843 local terms energy: -181.003225 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -38.726 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -529.020834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.020834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.727249 (E_RNA) where: Base-Base interactions energy: -341.946 where: short stacking energy: -156.997 Base-Backbone interact. energy: 0.321 local terms energy: -188.102809 where: bonds (distance) C4'-P energy: -33.770 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -29.028 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.706 (S_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: -511.620327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.620327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.010354 (E_RNA) where: Base-Base interactions energy: -328.776 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.693 local terms energy: -183.541335 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 1.390 (S_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: 455 Temperature: 1.350000 Total energy: -442.172186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.172186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.276555 (E_RNA) where: Base-Base interactions energy: -280.752 where: short stacking energy: -124.466 Base-Backbone interact. energy: -2.480 local terms energy: -159.044572 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -783.064974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.064974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.372071 (E_RNA) where: Base-Base interactions energy: -521.046 where: short stacking energy: -233.798 Base-Backbone interact. energy: -0.064 local terms energy: -262.262554 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -78.532 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -770.482458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.482458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.587689 (E_RNA) where: Base-Base interactions energy: -518.754 where: short stacking energy: -234.760 Base-Backbone interact. energy: -0.171 local terms energy: -251.662482 where: bonds (distance) C4'-P energy: -37.058 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -38.776 tors. eta vs tors. theta energy: -74.511 Dist. restrs. and SS energy: 0.105 (S_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: 456 Temperature: 1.000000 Total energy: -737.060484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.060484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.456857 (E_RNA) where: Base-Base interactions energy: -502.635 where: short stacking energy: -212.091 Base-Backbone interact. energy: 1.198 local terms energy: -236.019801 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -68.522 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -707.012676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.012676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.133759 (E_RNA) where: Base-Base interactions energy: -467.382 where: short stacking energy: -191.771 Base-Backbone interact. energy: -0.394 local terms energy: -239.357618 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -47.136 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -62.378 Dist. restrs. and SS energy: 0.121 (S_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: 456 Temperature: 1.100000 Total energy: -677.870557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.870557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.170250 (E_RNA) where: Base-Base interactions energy: -452.895 where: short stacking energy: -179.324 Base-Backbone interact. energy: -0.743 local terms energy: -224.532100 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -34.263 tors. eta vs tors. theta energy: -58.033 Dist. restrs. and SS energy: 0.300 (S_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: 456 Temperature: 1.150000 Total energy: -633.615484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.615484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.820817 (E_RNA) where: Base-Base interactions energy: -411.704 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.666 local terms energy: -221.450873 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -44.946 flat angles C4'-P-C4' energy: -48.563 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -495.849288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.849288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.209450 (E_RNA) where: Base-Base interactions energy: -305.613 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.175 local terms energy: -190.422013 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -483.357802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.357802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.730781 (E_RNA) where: Base-Base interactions energy: -308.023 where: short stacking energy: -144.769 Base-Backbone interact. energy: -1.339 local terms energy: -174.369071 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.373 (S_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: 456 Temperature: 1.300000 Total energy: -493.313868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.313868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.627644 (E_RNA) where: Base-Base interactions energy: -312.765 where: short stacking energy: -135.043 Base-Backbone interact. energy: 1.104 local terms energy: -181.966816 where: bonds (distance) C4'-P energy: -44.177 bonds (distance) P-C4' energy: -41.494 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.314 (S_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: 456 Temperature: 1.350000 Total energy: -487.044084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.044084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.357564 (E_RNA) where: Base-Base interactions energy: -316.894 where: short stacking energy: -143.289 Base-Backbone interact. energy: 5.127 local terms energy: -177.590840 where: bonds (distance) C4'-P energy: -36.377 bonds (distance) P-C4' energy: -46.234 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -796.690203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.690203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.899658 (E_RNA) where: Base-Base interactions energy: -542.775 where: short stacking energy: -250.369 Base-Backbone interact. energy: -0.509 local terms energy: -253.616475 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -78.439 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -790.791779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.791779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.214773 (E_RNA) where: Base-Base interactions energy: -525.277 where: short stacking energy: -228.303 Base-Backbone interact. energy: -0.247 local terms energy: -265.690632 where: bonds (distance) C4'-P energy: -46.894 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -74.550 Dist. restrs. and SS energy: 0.423 (S_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: 457 Temperature: 1.000000 Total energy: -752.477635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.477635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.618543 (E_RNA) where: Base-Base interactions energy: -505.451 where: short stacking energy: -227.778 Base-Backbone interact. energy: -0.391 local terms energy: -246.776096 where: bonds (distance) C4'-P energy: -48.911 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -48.965 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -69.503 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -687.070357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.070357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.732125 (E_RNA) where: Base-Base interactions energy: -455.038 where: short stacking energy: -209.452 Base-Backbone interact. energy: 0.069 local terms energy: -232.762709 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 0.662 (S_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: 457 Temperature: 1.100000 Total energy: -684.726255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.726255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.837470 (E_RNA) where: Base-Base interactions energy: -485.066 where: short stacking energy: -191.395 Base-Backbone interact. energy: 0.447 local terms energy: -200.218112 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -52.322 Dist. restrs. and SS energy: 0.111 (S_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: 457 Temperature: 1.150000 Total energy: -625.708385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.708385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.926635 (E_RNA) where: Base-Base interactions energy: -413.772 where: short stacking energy: -173.435 Base-Backbone interact. energy: 0.084 local terms energy: -212.238591 where: bonds (distance) C4'-P energy: -36.652 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -50.417 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.218 (S_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: 457 Temperature: 1.200000 Total energy: -539.997756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.997756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.330778 (E_RNA) where: Base-Base interactions energy: -331.340 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.678 local terms energy: -208.312486 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -49.991 flat angles P-C4'-P energy: -30.964 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -505.382786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.382786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.672467 (E_RNA) where: Base-Base interactions energy: -319.684 where: short stacking energy: -142.110 Base-Backbone interact. energy: 0.201 local terms energy: -188.189576 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -35.732 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -443.698488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.698488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.301826 (E_RNA) where: Base-Base interactions energy: -273.227 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.513 local terms energy: -172.562201 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -28.320 Dist. restrs. and SS energy: 2.603 (S_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: 457 Temperature: 1.350000 Total energy: -469.366375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.366375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.757414 (E_RNA) where: Base-Base interactions energy: -294.871 where: short stacking energy: -127.826 Base-Backbone interact. energy: -0.044 local terms energy: -174.842449 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -32.173 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -789.440132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.440132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.577199 (E_RNA) where: Base-Base interactions energy: -528.307 where: short stacking energy: -235.941 Base-Backbone interact. energy: 0.581 local terms energy: -261.851524 where: bonds (distance) C4'-P energy: -51.458 bonds (distance) P-C4' energy: -45.268 flat angles C4'-P-C4' energy: -55.643 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -785.729667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.729667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.804398 (E_RNA) where: Base-Base interactions energy: -529.520 where: short stacking energy: -240.575 Base-Backbone interact. energy: -0.384 local terms energy: -255.900075 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -51.149 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 0.075 (S_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: -752.451882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.451882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.650501 (E_RNA) where: Base-Base interactions energy: -491.392 where: short stacking energy: -215.694 Base-Backbone interact. energy: -1.844 local terms energy: -259.414238 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -45.684 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -73.877 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. 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: -713.584252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.584252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.947530 (E_RNA) where: Base-Base interactions energy: -461.355 where: short stacking energy: -210.805 Base-Backbone interact. energy: -0.676 local terms energy: -251.915966 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -43.389 tors. eta vs tors. theta energy: -67.526 Dist. restrs. and SS energy: 0.363 (S_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: 458 Temperature: 1.100000 Total energy: -691.308367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.308367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.554882 (E_RNA) where: Base-Base interactions energy: -477.370 where: short stacking energy: -182.591 Base-Backbone interact. energy: 0.236 local terms energy: -214.420269 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -41.793 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -28.928 tors. eta vs tors. theta energy: -56.829 Dist. restrs. and SS energy: 0.247 (S_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: 458 Temperature: 1.150000 Total energy: -618.121937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.121937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.596161 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -181.528 Base-Backbone interact. energy: -0.775 local terms energy: -207.813265 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -52.360 Dist. restrs. and SS energy: 0.474 (S_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: 458 Temperature: 1.200000 Total energy: -583.358631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.946314 (E_RNA) where: Base-Base interactions energy: -376.476 where: short stacking energy: -182.133 Base-Backbone interact. energy: -1.023 local terms energy: -206.447043 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -499.190009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.190009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.388516 (E_RNA) where: Base-Base interactions energy: -316.179 where: short stacking energy: -140.828 Base-Backbone interact. energy: -0.590 local terms energy: -184.619963 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -38.389 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -30.038 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 2.199 (S_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: 458 Temperature: 1.300000 Total energy: -476.474603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.474603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.811798 (E_RNA) where: Base-Base interactions energy: -313.074 where: short stacking energy: -136.933 Base-Backbone interact. energy: -0.549 local terms energy: -163.189324 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -34.825 flat angles C4'-P-C4' energy: -36.775 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.337 (S_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: 458 Temperature: 1.350000 Total energy: -425.529461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.529461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.908370 (E_RNA) where: Base-Base interactions energy: -272.659 where: short stacking energy: -112.671 Base-Backbone interact. energy: 0.048 local terms energy: -153.296910 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -36.717 flat angles C4'-P-C4' energy: -38.111 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -773.680806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.680806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.722008 (E_RNA) where: Base-Base interactions energy: -520.581 where: short stacking energy: -228.556 Base-Backbone interact. energy: -0.396 local terms energy: -252.744302 where: bonds (distance) C4'-P energy: -46.392 bonds (distance) P-C4' energy: -47.984 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -70.644 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -783.427110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.427110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.549526 (E_RNA) where: Base-Base interactions energy: -526.852 where: short stacking energy: -240.754 Base-Backbone interact. energy: 1.944 local terms energy: -258.641565 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -40.794 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -78.812 Dist. restrs. and SS energy: 0.122 (S_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: -732.037244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.037244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.411100 (E_RNA) where: Base-Base interactions energy: -486.409 where: short stacking energy: -211.820 Base-Backbone interact. energy: -0.924 local terms energy: -245.078453 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -62.033 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -730.792675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.792675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.326527 (E_RNA) where: Base-Base interactions energy: -488.702 where: short stacking energy: -200.558 Base-Backbone interact. energy: -0.433 local terms energy: -242.191829 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -70.146 Dist. restrs. and SS energy: 0.534 (S_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: -647.892344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.892344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.947222 (E_RNA) where: Base-Base interactions energy: -419.139 where: short stacking energy: -193.896 Base-Backbone interact. energy: 1.475 local terms energy: -230.283987 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -608.748591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.748591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.318460 (E_RNA) where: Base-Base interactions energy: -402.642 where: short stacking energy: -189.331 Base-Backbone interact. energy: 2.051 local terms energy: -208.727371 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -599.384234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.384234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.608079 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -175.548 Base-Backbone interact. energy: -0.130 local terms energy: -210.413796 where: bonds (distance) C4'-P energy: -35.257 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.224 (S_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: 459 Temperature: 1.250000 Total energy: -496.664359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.664359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.143751 (E_RNA) where: Base-Base interactions energy: -330.651 where: short stacking energy: -132.250 Base-Backbone interact. energy: 1.893 local terms energy: -168.386350 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -466.801190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.801190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.979122 (E_RNA) where: Base-Base interactions energy: -298.669 where: short stacking energy: -127.385 Base-Backbone interact. energy: 0.039 local terms energy: -169.348769 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 1.178 (S_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: 459 Temperature: 1.350000 Total energy: -431.098699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.098699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.466435 (E_RNA) where: Base-Base interactions energy: -270.502 where: short stacking energy: -114.726 Base-Backbone interact. energy: 0.954 local terms energy: -161.918275 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -50.010 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -815.149441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.149441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.353542 (E_RNA) where: Base-Base interactions energy: -548.926 where: short stacking energy: -232.861 Base-Backbone interact. energy: -1.475 local terms energy: -264.952625 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -35.732 tors. eta vs tors. theta energy: -80.520 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -773.053769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.053769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.093536 (E_RNA) where: Base-Base interactions energy: -520.715 where: short stacking energy: -234.823 Base-Backbone interact. energy: -0.484 local terms energy: -251.893928 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -39.846 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -75.035 Dist. restrs. and SS energy: 0.040 (S_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: -729.406272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.406272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.558545 (E_RNA) where: Base-Base interactions energy: -480.836 where: short stacking energy: -216.551 Base-Backbone interact. energy: -0.306 local terms energy: -248.416613 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -49.789 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -69.422 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -723.220021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.220021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.332178 (E_RNA) where: Base-Base interactions energy: -483.862 where: short stacking energy: -216.179 Base-Backbone interact. energy: 1.389 local terms energy: -240.859242 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -65.893 Dist. restrs. and SS energy: 0.112 (S_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: -620.986807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.986807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.423062 (E_RNA) where: Base-Base interactions energy: -405.817 where: short stacking energy: -168.786 Base-Backbone interact. energy: -1.331 local terms energy: -214.274543 where: bonds (distance) C4'-P energy: -36.984 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -571.509514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.509514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.216546 (E_RNA) where: Base-Base interactions energy: -360.514 where: short stacking energy: -164.312 Base-Backbone interact. energy: 1.537 local terms energy: -213.238770 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -56.874 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. 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: -588.779863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.779863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.095780 (E_RNA) where: Base-Base interactions energy: -378.995 where: short stacking energy: -173.428 Base-Backbone interact. energy: -1.583 local terms energy: -208.518040 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -40.128 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.316 (S_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: 460 Temperature: 1.250000 Total energy: -540.903668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.779167 (E_RNA) where: Base-Base interactions energy: -344.867 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.503 local terms energy: -196.409548 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -40.492 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -451.848238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.848238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.226587 (E_RNA) where: Base-Base interactions energy: -291.823 where: short stacking energy: -131.112 Base-Backbone interact. energy: -0.718 local terms energy: -159.685328 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -29.928 Dist. restrs. and SS energy: 0.378 (S_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: 460 Temperature: 1.350000 Total energy: -423.430085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.430085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.037995 (E_RNA) where: Base-Base interactions energy: -275.619 where: short stacking energy: -123.375 Base-Backbone interact. energy: 7.739 local terms energy: -156.158568 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -802.492322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.492322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.663262 (E_RNA) where: Base-Base interactions energy: -538.329 where: short stacking energy: -237.418 Base-Backbone interact. energy: -0.662 local terms energy: -263.671623 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -55.213 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -75.949 Dist. restrs. and SS energy: 0.171 (S_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: -760.822348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.822348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.144711 (E_RNA) where: Base-Base interactions energy: -512.059 where: short stacking energy: -221.487 Base-Backbone interact. energy: -1.080 local terms energy: -248.005583 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -53.559 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -69.753 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -738.903604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.903604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.917695 (E_RNA) where: Base-Base interactions energy: -493.382 where: short stacking energy: -220.435 Base-Backbone interact. energy: 0.084 local terms energy: -245.620253 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -48.367 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -68.213 Dist. restrs. and SS energy: 0.014 (S_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: 461 Temperature: 1.050000 Total energy: -738.590971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.590971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.217324 (E_RNA) where: Base-Base interactions energy: -508.553 where: short stacking energy: -209.190 Base-Backbone interact. energy: -0.168 local terms energy: -230.496536 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -51.119 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: 0.626 (S_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: 461 Temperature: 1.100000 Total energy: -638.734877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.734877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.046420 (E_RNA) where: Base-Base interactions energy: -418.373 where: short stacking energy: -176.576 Base-Backbone interact. energy: 0.924 local terms energy: -221.597732 where: bonds (distance) C4'-P energy: -38.604 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -46.343 flat angles P-C4'-P energy: -40.060 tors. eta vs tors. theta energy: -53.027 Dist. restrs. and SS energy: 0.312 (S_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: -657.752196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.752196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.172564 (E_RNA) where: Base-Base interactions energy: -434.820 where: short stacking energy: -195.472 Base-Backbone interact. energy: -0.449 local terms energy: -223.903578 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -28.544 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 1.420 (S_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: 461 Temperature: 1.200000 Total energy: -543.118458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.118458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.816504 (E_RNA) where: Base-Base interactions energy: -351.832 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.349 local terms energy: -191.635594 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.698 (S_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: 461 Temperature: 1.250000 Total energy: -506.347308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.713356 (E_RNA) where: Base-Base interactions energy: -328.768 where: short stacking energy: -151.223 Base-Backbone interact. energy: -1.403 local terms energy: -176.543254 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -40.533 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -467.533830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.533830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.766885 (E_RNA) where: Base-Base interactions energy: -306.165 where: short stacking energy: -127.187 Base-Backbone interact. energy: -0.102 local terms energy: -161.499850 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -34.737 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.233 (S_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: 461 Temperature: 1.350000 Total energy: -438.875379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.875379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.332246 (E_RNA) where: Base-Base interactions energy: -293.057 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.101 local terms energy: -146.174577 where: bonds (distance) C4'-P energy: -40.322 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -786.544806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.544806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.678778 (E_RNA) where: Base-Base interactions energy: -537.133 where: short stacking energy: -239.702 Base-Backbone interact. energy: -1.620 local terms energy: -247.925796 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -43.227 tors. eta vs tors. theta energy: -72.188 Dist. restrs. and SS energy: 0.134 (S_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: -775.422616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.422616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.794304 (E_RNA) where: Base-Base interactions energy: -517.473 where: short stacking energy: -237.652 Base-Backbone interact. energy: -0.362 local terms energy: -257.959297 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -74.007 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -746.870941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.870941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.892460 (E_RNA) where: Base-Base interactions energy: -508.960 where: short stacking energy: -218.785 Base-Backbone interact. energy: -0.615 local terms energy: -237.317291 where: bonds (distance) C4'-P energy: -40.491 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: 0.022 (S_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: 462 Temperature: 1.050000 Total energy: -697.721120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.721120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.887622 (E_RNA) where: Base-Base interactions energy: -473.972 where: short stacking energy: -205.335 Base-Backbone interact. energy: -0.085 local terms energy: -223.830950 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -50.285 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -53.152 Dist. restrs. and SS energy: 0.167 (S_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: 462 Temperature: 1.100000 Total energy: -654.834044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.834044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.063441 (E_RNA) where: Base-Base interactions energy: -420.825 where: short stacking energy: -195.886 Base-Backbone interact. energy: -0.573 local terms energy: -233.665430 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -46.481 flat angles C4'-P-C4' energy: -55.596 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -60.012 Dist. restrs. and SS energy: 0.229 (S_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: 462 Temperature: 1.150000 Total energy: -597.526246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.526246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.295250 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -161.090 Base-Backbone interact. energy: 0.614 local terms energy: -216.017181 where: bonds (distance) C4'-P energy: -49.265 bonds (distance) P-C4' energy: -38.960 flat angles C4'-P-C4' energy: -47.768 flat angles P-C4'-P energy: -32.569 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.769 (S_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: 462 Temperature: 1.200000 Total energy: -529.356783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.356783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.966549 (E_RNA) where: Base-Base interactions energy: -323.150 where: short stacking energy: -142.261 Base-Backbone interact. energy: -0.932 local terms energy: -205.884731 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -49.459 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.610 (S_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: 462 Temperature: 1.250000 Total energy: -525.495066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.495066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.899366 (E_RNA) where: Base-Base interactions energy: -345.774 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.534 local terms energy: -179.591565 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -38.823 Dist. restrs. and SS energy: 0.404 (S_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: 462 Temperature: 1.300000 Total energy: -435.708832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.708832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.094145 (E_RNA) where: Base-Base interactions energy: -265.663 where: short stacking energy: -105.399 Base-Backbone interact. energy: -0.523 local terms energy: -169.908171 where: bonds (distance) C4'-P energy: -46.130 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -426.031443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.031443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.779969 (E_RNA) where: Base-Base interactions energy: -266.162 where: short stacking energy: -104.102 Base-Backbone interact. energy: 1.550 local terms energy: -164.168549 where: bonds (distance) C4'-P energy: -40.368 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -31.076 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -812.831130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.831130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.200093 (E_RNA) where: Base-Base interactions energy: -533.302 where: short stacking energy: -240.536 Base-Backbone interact. energy: -0.308 local terms energy: -279.589961 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -44.005 tors. eta vs tors. theta energy: -81.313 Dist. restrs. and SS energy: 0.369 (S_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: -772.383545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.383545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.545071 (E_RNA) where: Base-Base interactions energy: -506.779 where: short stacking energy: -230.983 Base-Backbone interact. energy: -0.524 local terms energy: -265.241880 where: bonds (distance) C4'-P energy: -53.314 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -53.262 flat angles P-C4'-P energy: -40.325 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -729.337163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.337163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.671211 (E_RNA) where: Base-Base interactions energy: -481.095 where: short stacking energy: -212.424 Base-Backbone interact. energy: -0.035 local terms energy: -248.541205 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -47.318 flat angles C4'-P-C4' energy: -54.095 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -73.465 Dist. restrs. and SS energy: 0.334 (S_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: 463 Temperature: 1.050000 Total energy: -729.866887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.866887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.173588 (E_RNA) where: Base-Base interactions energy: -491.211 where: short stacking energy: -210.979 Base-Backbone interact. energy: -0.757 local terms energy: -238.205298 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -40.908 flat angles C4'-P-C4' energy: -53.711 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -73.622 Dist. restrs. and SS energy: 0.307 (S_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: 463 Temperature: 1.100000 Total energy: -634.316273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.316273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.687281 (E_RNA) where: Base-Base interactions energy: -431.272 where: short stacking energy: -196.737 Base-Backbone interact. energy: -0.180 local terms energy: -203.235082 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -36.101 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -54.645 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -543.897224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.897224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.551317 (E_RNA) where: Base-Base interactions energy: -352.297 where: short stacking energy: -157.080 Base-Backbone interact. energy: -1.754 local terms energy: -193.501198 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -45.294 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -38.422 Dist. restrs. and SS energy: 3.654 (S_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: 463 Temperature: 1.200000 Total energy: -587.503581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023516 (E_RNA) where: Base-Base interactions energy: -395.498 where: short stacking energy: -161.023 Base-Backbone interact. energy: 2.187 local terms energy: -194.712495 where: bonds (distance) C4'-P energy: -44.897 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -38.872 flat angles P-C4'-P energy: -30.966 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.520 (S_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: 463 Temperature: 1.250000 Total energy: -540.216716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.216716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.259733 (E_RNA) where: Base-Base interactions energy: -355.177 where: short stacking energy: -139.067 Base-Backbone interact. energy: 1.599 local terms energy: -186.681727 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -40.442 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -36.047 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -437.394861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.394861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.726231 (E_RNA) where: Base-Base interactions energy: -282.656 where: short stacking energy: -120.710 Base-Backbone interact. energy: -1.199 local terms energy: -153.871376 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -44.826 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -434.476820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.476820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.791648 (E_RNA) where: Base-Base interactions energy: -272.754 where: short stacking energy: -105.662 Base-Backbone interact. energy: -0.508 local terms energy: -163.530377 where: bonds (distance) C4'-P energy: -40.714 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 2.315 (S_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: 464 Temperature: 0.900000 Total energy: -781.175439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.175439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.352645 (E_RNA) where: Base-Base interactions energy: -520.752 where: short stacking energy: -236.951 Base-Backbone interact. energy: -1.030 local terms energy: -259.570986 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -52.481 flat angles C4'-P-C4' energy: -55.717 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -73.447 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -797.191018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.191018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.781995 (E_RNA) where: Base-Base interactions energy: -539.680 where: short stacking energy: -244.375 Base-Backbone interact. energy: 1.856 local terms energy: -259.957914 where: bonds (distance) C4'-P energy: -47.697 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -50.781 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -75.565 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -727.388065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.388065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.412996 (E_RNA) where: Base-Base interactions energy: -487.326 where: short stacking energy: -200.346 Base-Backbone interact. energy: -0.514 local terms energy: -239.572208 where: bonds (distance) C4'-P energy: -49.815 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -50.733 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -59.514 Dist. restrs. and SS energy: 0.025 (S_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: 464 Temperature: 1.050000 Total energy: -748.977054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.977054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.303949 (E_RNA) where: Base-Base interactions energy: -507.331 where: short stacking energy: -219.585 Base-Backbone interact. energy: -1.848 local terms energy: -240.124694 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -40.518 tors. eta vs tors. theta energy: -62.718 Dist. restrs. and SS energy: 0.327 (S_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: 464 Temperature: 1.100000 Total energy: -642.286349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.286349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.412750 (E_RNA) where: Base-Base interactions energy: -437.727 where: short stacking energy: -191.440 Base-Backbone interact. energy: -1.124 local terms energy: -203.561648 where: bonds (distance) C4'-P energy: -37.311 bonds (distance) P-C4' energy: -39.763 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -53.158 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -600.023486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.023486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.406790 (E_RNA) where: Base-Base interactions energy: -409.869 where: short stacking energy: -183.305 Base-Backbone interact. energy: -0.328 local terms energy: -190.209368 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -47.820 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.383 (S_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: 464 Temperature: 1.200000 Total energy: -536.271238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.271238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.364594 (E_RNA) where: Base-Base interactions energy: -346.569 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.664 local terms energy: -189.132103 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.093 (S_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: 464 Temperature: 1.250000 Total energy: -580.246202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.380331 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -175.976 Base-Backbone interact. energy: 1.273 local terms energy: -195.575421 where: bonds (distance) C4'-P energy: -47.161 bonds (distance) P-C4' energy: -38.852 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -41.158 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -449.961849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.961849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.086673 (E_RNA) where: Base-Base interactions energy: -293.948 where: short stacking energy: -114.735 Base-Backbone interact. energy: 3.320 local terms energy: -159.459014 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -21.840 Dist. restrs. and SS energy: 0.125 (S_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: 464 Temperature: 1.350000 Total energy: -437.413465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.413465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.079509 (E_RNA) where: Base-Base interactions energy: -274.343 where: short stacking energy: -112.749 Base-Backbone interact. energy: -0.896 local terms energy: -162.839911 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -25.093 Dist. restrs. and SS energy: 0.666 (S_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: 465 Temperature: 0.900000 Total energy: -785.740921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.740921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.932234 (E_RNA) where: Base-Base interactions energy: -537.368 where: short stacking energy: -249.811 Base-Backbone interact. energy: -1.450 local terms energy: -247.113541 where: bonds (distance) C4'-P energy: -40.569 bonds (distance) P-C4' energy: -42.245 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -79.281 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -787.048341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.048341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.307932 (E_RNA) where: Base-Base interactions energy: -527.826 where: short stacking energy: -236.214 Base-Backbone interact. energy: -0.315 local terms energy: -259.167049 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -77.958 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -736.704064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.704064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.204571 (E_RNA) where: Base-Base interactions energy: -502.823 where: short stacking energy: -215.930 Base-Backbone interact. energy: -1.325 local terms energy: -233.057483 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -50.790 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -67.390 Dist. restrs. and SS energy: 0.501 (S_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: 465 Temperature: 1.050000 Total energy: -737.231942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.231942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.451630 (E_RNA) where: Base-Base interactions energy: -495.563 where: short stacking energy: -197.029 Base-Backbone interact. energy: -0.585 local terms energy: -241.302947 where: bonds (distance) C4'-P energy: -46.699 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 0.220 (S_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: 465 Temperature: 1.100000 Total energy: -624.611131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.611131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.985702 (E_RNA) where: Base-Base interactions energy: -404.648 where: short stacking energy: -176.427 Base-Backbone interact. energy: 0.369 local terms energy: -220.706642 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -45.476 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -54.038 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -604.814653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.814653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.864402 (E_RNA) where: Base-Base interactions energy: -394.714 where: short stacking energy: -176.680 Base-Backbone interact. energy: -0.531 local terms energy: -209.620317 where: bonds (distance) C4'-P energy: -41.298 bonds (distance) P-C4' energy: -38.976 flat angles C4'-P-C4' energy: -44.629 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -52.926 Dist. restrs. and SS energy: 0.050 (S_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: 465 Temperature: 1.200000 Total energy: -538.820537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.820537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007595 (E_RNA) where: Base-Base interactions energy: -356.619 where: short stacking energy: -159.009 Base-Backbone interact. energy: 4.030 local terms energy: -186.418765 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -47.150 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -41.410 Dist. restrs. and SS energy: 0.187 (S_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: 465 Temperature: 1.250000 Total energy: -531.728980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.728980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.274449 (E_RNA) where: Base-Base interactions energy: -355.643 where: short stacking energy: -148.388 Base-Backbone interact. energy: -0.997 local terms energy: -175.635029 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -33.081 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -466.002379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.002379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.332880 (E_RNA) where: Base-Base interactions energy: -296.332 where: short stacking energy: -125.999 Base-Backbone interact. energy: -0.756 local terms energy: -169.245052 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.331 (S_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: 465 Temperature: 1.350000 Total energy: -420.859113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.859113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.808874 (E_RNA) where: Base-Base interactions energy: -273.875 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.375 local terms energy: -149.559249 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 2.950 (S_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: 466 Temperature: 0.900000 Total energy: -788.357316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.357316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.970546 (E_RNA) where: Base-Base interactions energy: -525.580 where: short stacking energy: -248.247 Base-Backbone interact. energy: 0.262 local terms energy: -263.651829 where: bonds (distance) C4'-P energy: -36.070 bonds (distance) P-C4' energy: -49.233 flat angles C4'-P-C4' energy: -58.420 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -78.935 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -802.076921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.076921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.194254 (E_RNA) where: Base-Base interactions energy: -533.524 where: short stacking energy: -235.948 Base-Backbone interact. energy: -0.165 local terms energy: -268.504951 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -57.588 flat angles P-C4'-P energy: -36.942 tors. eta vs tors. theta energy: -74.810 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -740.212385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.212385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.371153 (E_RNA) where: Base-Base interactions energy: -502.088 where: short stacking energy: -224.700 Base-Backbone interact. energy: 1.308 local terms energy: -239.591359 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -76.131 Dist. restrs. and SS energy: 0.159 (S_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: 466 Temperature: 1.050000 Total energy: -719.371012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.371012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.858949 (E_RNA) where: Base-Base interactions energy: -481.138 where: short stacking energy: -206.387 Base-Backbone interact. energy: -0.913 local terms energy: -237.808559 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -47.857 flat angles P-C4'-P energy: -39.210 tors. eta vs tors. theta energy: -62.642 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -586.147455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.147455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.699697 (E_RNA) where: Base-Base interactions energy: -366.880 where: short stacking energy: -165.314 Base-Backbone interact. energy: -1.184 local terms energy: -218.635460 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -52.076 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.552 (S_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: -610.437523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.437523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.994685 (E_RNA) where: Base-Base interactions energy: -419.830 where: short stacking energy: -180.059 Base-Backbone interact. energy: -0.321 local terms energy: -190.843288 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.557 (S_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: 466 Temperature: 1.200000 Total energy: -515.763758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.763758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.805594 (E_RNA) where: Base-Base interactions energy: -314.457 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.057 local terms energy: -202.291031 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -48.463 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 1.042 (S_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: 466 Temperature: 1.250000 Total energy: -488.752677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.752677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.169221 (E_RNA) where: Base-Base interactions energy: -319.060 where: short stacking energy: -145.439 Base-Backbone interact. energy: -1.192 local terms energy: -168.917329 where: bonds (distance) C4'-P energy: -30.506 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.417 (S_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: 466 Temperature: 1.300000 Total energy: -461.369912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.369912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.233676 (E_RNA) where: Base-Base interactions energy: -294.284 where: short stacking energy: -132.747 Base-Backbone interact. energy: 0.302 local terms energy: -170.251220 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -38.326 flat angles C4'-P-C4' energy: -37.749 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -21.990 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -445.012210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.012210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.667151 (E_RNA) where: Base-Base interactions energy: -261.853 where: short stacking energy: -115.729 Base-Backbone interact. energy: -0.873 local terms energy: -182.941032 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -27.799 Dist. restrs. and SS energy: 0.655 (S_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: 467 Temperature: 0.900000 Total energy: -794.830603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.830603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.977811 (E_RNA) where: Base-Base interactions energy: -531.483 where: short stacking energy: -251.366 Base-Backbone interact. energy: -0.417 local terms energy: -263.077400 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -56.519 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -80.201 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -787.397429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.397429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.710000 (E_RNA) where: Base-Base interactions energy: -537.791 where: short stacking energy: -231.641 Base-Backbone interact. energy: -1.210 local terms energy: -248.709029 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -52.908 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -753.707236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.707236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.061292 (E_RNA) where: Base-Base interactions energy: -503.374 where: short stacking energy: -208.608 Base-Backbone interact. energy: -0.301 local terms energy: -250.385569 where: bonds (distance) C4'-P energy: -48.355 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -50.245 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -70.699 Dist. restrs. and SS energy: 0.354 (S_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: 467 Temperature: 1.050000 Total energy: -732.743965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.743965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.400031 (E_RNA) where: Base-Base interactions energy: -502.073 where: short stacking energy: -201.300 Base-Backbone interact. energy: -0.256 local terms energy: -231.071565 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -33.879 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -578.853010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.223031 (E_RNA) where: Base-Base interactions energy: -375.293 where: short stacking energy: -174.354 Base-Backbone interact. energy: 1.234 local terms energy: -205.164388 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.370 (S_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: -608.346552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.346552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.521941 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -171.152 Base-Backbone interact. energy: -1.049 local terms energy: -197.234150 where: bonds (distance) C4'-P energy: -39.271 bonds (distance) P-C4' energy: -45.057 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -31.620 tors. eta vs tors. theta energy: -38.713 Dist. restrs. and SS energy: 0.175 (S_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: 467 Temperature: 1.200000 Total energy: -503.306136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.306136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.664803 (E_RNA) where: Base-Base interactions energy: -313.831 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.515 local terms energy: -189.318330 where: bonds (distance) C4'-P energy: -31.991 bonds (distance) P-C4' energy: -40.550 flat angles C4'-P-C4' energy: -46.951 flat angles P-C4'-P energy: -29.863 tors. eta vs tors. theta energy: -39.963 Dist. restrs. and SS energy: 0.359 (S_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: 467 Temperature: 1.250000 Total energy: -488.481189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.481189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.195851 (E_RNA) where: Base-Base interactions energy: -309.393 where: short stacking energy: -132.681 Base-Backbone interact. energy: 1.444 local terms energy: -181.246729 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 0.715 (S_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: 467 Temperature: 1.300000 Total energy: -476.567469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.567469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.565555 (E_RNA) where: Base-Base interactions energy: -320.692 where: short stacking energy: -126.135 Base-Backbone interact. energy: 0.584 local terms energy: -159.456909 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -24.834 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -419.608590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.608590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.057486 (E_RNA) where: Base-Base interactions energy: -252.853 where: short stacking energy: -108.359 Base-Backbone interact. energy: 0.444 local terms energy: -168.648310 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -47.240 flat angles C4'-P-C4' energy: -38.225 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -20.058 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -811.396567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.396567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.526047 (E_RNA) where: Base-Base interactions energy: -545.578 where: short stacking energy: -247.641 Base-Backbone interact. energy: -0.107 local terms energy: -265.841573 where: bonds (distance) C4'-P energy: -47.877 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -81.928 Dist. restrs. and SS energy: 0.129 (S_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: 468 Temperature: 0.950000 Total energy: -795.986779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.986779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.204425 (E_RNA) where: Base-Base interactions energy: -535.673 where: short stacking energy: -249.466 Base-Backbone interact. energy: -0.512 local terms energy: -260.019485 where: bonds (distance) C4'-P energy: -45.001 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -56.374 flat angles P-C4'-P energy: -38.772 tors. eta vs tors. theta energy: -77.443 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -747.316898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.316898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.512833 (E_RNA) where: Base-Base interactions energy: -517.632 where: short stacking energy: -224.917 Base-Backbone interact. energy: -0.632 local terms energy: -229.249690 where: bonds (distance) C4'-P energy: -36.838 bonds (distance) P-C4' energy: -46.718 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -64.223 Dist. restrs. and SS energy: 0.196 (S_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: 468 Temperature: 1.050000 Total energy: -758.585735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.585735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.965776 (E_RNA) where: Base-Base interactions energy: -508.844 where: short stacking energy: -216.150 Base-Backbone interact. energy: 0.401 local terms energy: -250.522285 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -33.190 tors. eta vs tors. theta energy: -69.953 Dist. restrs. and SS energy: 0.380 (S_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: 468 Temperature: 1.100000 Total energy: -646.988245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.988245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.261236 (E_RNA) where: Base-Base interactions energy: -419.134 where: short stacking energy: -181.805 Base-Backbone interact. energy: 0.291 local terms energy: -228.418281 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -40.105 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -550.171031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.171031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.364688 (E_RNA) where: Base-Base interactions energy: -358.227 where: short stacking energy: -155.816 Base-Backbone interact. energy: 4.151 local terms energy: -196.288359 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 0.194 (S_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: 468 Temperature: 1.200000 Total energy: -510.598207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.598207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.467106 (E_RNA) where: Base-Base interactions energy: -321.387 where: short stacking energy: -146.963 Base-Backbone interact. energy: -0.923 local terms energy: -189.156718 where: bonds (distance) C4'-P energy: -48.357 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.869 (S_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: 468 Temperature: 1.250000 Total energy: -493.375447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.375447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.647974 (E_RNA) where: Base-Base interactions energy: -323.769 where: short stacking energy: -148.569 Base-Backbone interact. energy: -0.319 local terms energy: -170.560556 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -459.491872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.491872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.805826 (E_RNA) where: Base-Base interactions energy: -310.128 where: short stacking energy: -111.217 Base-Backbone interact. energy: -0.134 local terms energy: -149.543333 where: bonds (distance) C4'-P energy: -34.817 bonds (distance) P-C4' energy: -38.695 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.314 (S_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: 468 Temperature: 1.350000 Total energy: -404.868792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.868792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.293799 (E_RNA) where: Base-Base interactions energy: -271.457 where: short stacking energy: -97.029 Base-Backbone interact. energy: -1.010 local terms energy: -133.826870 where: bonds (distance) C4'-P energy: -34.151 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -805.347998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.347998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.512793 (E_RNA) where: Base-Base interactions energy: -542.572 where: short stacking energy: -238.125 Base-Backbone interact. energy: -0.219 local terms energy: -262.722141 where: bonds (distance) C4'-P energy: -48.536 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -47.517 flat angles P-C4'-P energy: -41.297 tors. eta vs tors. theta energy: -77.550 Dist. restrs. and SS energy: 0.165 (S_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: 469 Temperature: 0.950000 Total energy: -771.069236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.069236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.222321 (E_RNA) where: Base-Base interactions energy: -527.588 where: short stacking energy: -239.071 Base-Backbone interact. energy: -0.263 local terms energy: -243.371453 where: bonds (distance) C4'-P energy: -45.075 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -34.353 tors. eta vs tors. theta energy: -72.130 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -756.945167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.945167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.273707 (E_RNA) where: Base-Base interactions energy: -506.772 where: short stacking energy: -221.419 Base-Backbone interact. energy: -0.265 local terms energy: -250.236976 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -48.471 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -71.333 Dist. restrs. and SS energy: 0.329 (S_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: 469 Temperature: 1.050000 Total energy: -742.552983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.552983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.816105 (E_RNA) where: Base-Base interactions energy: -499.560 where: short stacking energy: -203.524 Base-Backbone interact. energy: -1.575 local terms energy: -241.680824 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -51.536 flat angles C4'-P-C4' energy: -51.468 flat angles P-C4'-P energy: -30.612 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 0.263 (S_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: 469 Temperature: 1.100000 Total energy: -642.386416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.386416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.475902 (E_RNA) where: Base-Base interactions energy: -427.814 where: short stacking energy: -189.312 Base-Backbone interact. energy: -0.057 local terms energy: -214.604502 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -44.963 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -54.159 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -550.366895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.366895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.125913 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -153.474 Base-Backbone interact. energy: 1.547 local terms energy: -188.114630 where: bonds (distance) C4'-P energy: -39.883 bonds (distance) P-C4' energy: -35.411 flat angles C4'-P-C4' energy: -48.240 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 0.759 (S_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: 469 Temperature: 1.200000 Total energy: -505.779108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.779108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.043052 (E_RNA) where: Base-Base interactions energy: -323.495 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.470 local terms energy: -182.078426 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.264 (S_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: 469 Temperature: 1.250000 Total energy: -478.016924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.016924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.223998 (E_RNA) where: Base-Base interactions energy: -313.361 where: short stacking energy: -126.880 Base-Backbone interact. energy: 0.061 local terms energy: -164.923656 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -22.597 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -466.870602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.870602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.238909 (E_RNA) where: Base-Base interactions energy: -303.100 where: short stacking energy: -122.729 Base-Backbone interact. energy: -1.404 local terms energy: -162.735053 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.368 (S_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: 469 Temperature: 1.350000 Total energy: -448.954710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.954710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.203006 (E_RNA) where: Base-Base interactions energy: -291.901 where: short stacking energy: -121.669 Base-Backbone interact. energy: -1.166 local terms energy: -158.136002 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -789.069802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.069802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.338802 (E_RNA) where: Base-Base interactions energy: -529.809 where: short stacking energy: -240.884 Base-Backbone interact. energy: -0.022 local terms energy: -259.507768 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -77.414 Dist. restrs. and SS energy: 0.269 (S_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: 470 Temperature: 0.950000 Total energy: -761.879603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.879603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.033160 (E_RNA) where: Base-Base interactions energy: -516.072 where: short stacking energy: -225.200 Base-Backbone interact. energy: 0.835 local terms energy: -246.796855 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -38.500 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -750.847683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.847683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.938845 (E_RNA) where: Base-Base interactions energy: -503.326 where: short stacking energy: -218.271 Base-Backbone interact. energy: -1.341 local terms energy: -246.271572 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -34.587 tors. eta vs tors. theta energy: -75.908 Dist. restrs. and SS energy: 0.091 (S_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: 470 Temperature: 1.050000 Total energy: -724.978980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.978980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.284387 (E_RNA) where: Base-Base interactions energy: -495.355 where: short stacking energy: -211.488 Base-Backbone interact. energy: -0.450 local terms energy: -229.479926 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 0.305 (S_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: 470 Temperature: 1.100000 Total energy: -652.295662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.295662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.516366 (E_RNA) where: Base-Base interactions energy: -453.663 where: short stacking energy: -198.079 Base-Backbone interact. energy: -0.824 local terms energy: -198.029764 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -35.770 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -555.829156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.829156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.140192 (E_RNA) where: Base-Base interactions energy: -359.922 where: short stacking energy: -157.372 Base-Backbone interact. energy: -1.104 local terms energy: -195.114198 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -48.358 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.311 (S_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: 470 Temperature: 1.200000 Total energy: -516.181072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.181072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.715773 (E_RNA) where: Base-Base interactions energy: -331.594 where: short stacking energy: -152.887 Base-Backbone interact. energy: 0.022 local terms energy: -185.144022 where: bonds (distance) C4'-P energy: -34.116 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -42.413 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.535 (S_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: 470 Temperature: 1.250000 Total energy: -487.970752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.970752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.366311 (E_RNA) where: Base-Base interactions energy: -311.457 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.560 local terms energy: -176.349472 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -34.883 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -429.454357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.454357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.610856 (E_RNA) where: Base-Base interactions energy: -267.310 where: short stacking energy: -120.459 Base-Backbone interact. energy: 2.224 local terms energy: -165.524736 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 1.156 (S_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: 470 Temperature: 1.350000 Total energy: -476.509718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.509718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.765102 (E_RNA) where: Base-Base interactions energy: -307.461 where: short stacking energy: -138.470 Base-Backbone interact. energy: 0.570 local terms energy: -171.873843 where: bonds (distance) C4'-P energy: -31.954 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -45.683 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -797.545647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.545647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.749579 (E_RNA) where: Base-Base interactions energy: -532.137 where: short stacking energy: -224.731 Base-Backbone interact. energy: -0.344 local terms energy: -265.269021 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -51.918 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -74.608 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -766.116691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.116691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.758987 (E_RNA) where: Base-Base interactions energy: -514.490 where: short stacking energy: -236.857 Base-Backbone interact. energy: -0.255 local terms energy: -252.014465 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -72.906 Dist. restrs. and SS energy: 0.642 (S_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: -748.693731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.693731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.755363 (E_RNA) where: Base-Base interactions energy: -499.011 where: short stacking energy: -214.499 Base-Backbone interact. energy: 0.963 local terms energy: -250.706964 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -69.911 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -684.536625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.536625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.682525 (E_RNA) where: Base-Base interactions energy: -463.069 where: short stacking energy: -201.981 Base-Backbone interact. energy: -1.094 local terms energy: -220.519866 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: 0.146 (S_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: 471 Temperature: 1.100000 Total energy: -688.631116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.631116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.042542 (E_RNA) where: Base-Base interactions energy: -480.115 where: short stacking energy: -202.460 Base-Backbone interact. energy: -0.544 local terms energy: -208.383208 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -34.988 tors. eta vs tors. theta energy: -55.665 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -576.172926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.172926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.412795 (E_RNA) where: Base-Base interactions energy: -378.027 where: short stacking energy: -164.484 Base-Backbone interact. energy: 0.393 local terms energy: -198.779107 where: bonds (distance) C4'-P energy: -37.023 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.240 (S_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: 471 Temperature: 1.200000 Total energy: -520.181605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.181605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.243104 (E_RNA) where: Base-Base interactions energy: -326.061 where: short stacking energy: -158.900 Base-Backbone interact. energy: 1.222 local terms energy: -195.404028 where: bonds (distance) C4'-P energy: -44.580 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -473.595652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.595652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.847688 (E_RNA) where: Base-Base interactions energy: -294.250 where: short stacking energy: -143.137 Base-Backbone interact. energy: 6.386 local terms energy: -185.982976 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.252 (S_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: -483.480574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.480574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.865163 (E_RNA) where: Base-Base interactions energy: -328.637 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.448 local terms energy: -154.780350 where: bonds (distance) C4'-P energy: -41.996 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.385 (S_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: 471 Temperature: 1.350000 Total energy: -452.172797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.172797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.068304 (E_RNA) where: Base-Base interactions energy: -278.904 where: short stacking energy: -127.246 Base-Backbone interact. energy: -1.110 local terms energy: -173.054619 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -29.162 tors. eta vs tors. theta energy: -28.488 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -799.189523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.189523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.386998 (E_RNA) where: Base-Base interactions energy: -535.212 where: short stacking energy: -239.432 Base-Backbone interact. energy: -0.045 local terms energy: -264.129724 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -50.194 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -40.442 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -761.846620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.846620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.346603 (E_RNA) where: Base-Base interactions energy: -505.237 where: short stacking energy: -214.336 Base-Backbone interact. energy: -0.344 local terms energy: -256.764888 where: bonds (distance) C4'-P energy: -51.523 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -49.145 flat angles P-C4'-P energy: -38.008 tors. eta vs tors. theta energy: -73.399 Dist. restrs. and SS energy: 0.500 (S_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: 472 Temperature: 1.000000 Total energy: -764.802576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.802576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.135189 (E_RNA) where: Base-Base interactions energy: -516.639 where: short stacking energy: -231.739 Base-Backbone interact. energy: -2.474 local terms energy: -246.021888 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -46.347 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -36.147 tors. eta vs tors. theta energy: -76.245 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -683.406987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.406987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.457603 (E_RNA) where: Base-Base interactions energy: -453.888 where: short stacking energy: -205.513 Base-Backbone interact. energy: -0.297 local terms energy: -229.272235 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -54.849 Dist. restrs. and SS energy: 0.051 (S_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: 472 Temperature: 1.100000 Total energy: -710.680981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.680981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.965917 (E_RNA) where: Base-Base interactions energy: -490.510 where: short stacking energy: -203.194 Base-Backbone interact. energy: 1.562 local terms energy: -222.017265 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -62.273 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -579.088955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.488983 (E_RNA) where: Base-Base interactions energy: -380.567 where: short stacking energy: -154.572 Base-Backbone interact. energy: 0.437 local terms energy: -199.358708 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -30.844 tors. eta vs tors. theta energy: -53.823 Dist. restrs. and SS energy: 0.400 (S_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: 472 Temperature: 1.200000 Total energy: -526.906265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.906265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.333994 (E_RNA) where: Base-Base interactions energy: -342.220 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.591 local terms energy: -187.522944 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -45.613 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -449.557178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.557178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.167710 (E_RNA) where: Base-Base interactions energy: -288.396 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.464 local terms energy: -161.308300 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.611 (S_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: -488.720872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.720872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.610451 (E_RNA) where: Base-Base interactions energy: -305.736 where: short stacking energy: -148.170 Base-Backbone interact. energy: 0.107 local terms energy: -183.981215 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -42.193 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.890 (S_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: 472 Temperature: 1.350000 Total energy: -445.181861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.181861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.978579 (E_RNA) where: Base-Base interactions energy: -283.654 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.957 local terms energy: -161.368190 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -23.668 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -812.548743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.548743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.868465 (E_RNA) where: Base-Base interactions energy: -544.101 where: short stacking energy: -242.590 Base-Backbone interact. energy: -0.123 local terms energy: -268.644186 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -56.671 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -79.806 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -755.500635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.500635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.610724 (E_RNA) where: Base-Base interactions energy: -517.396 where: short stacking energy: -210.957 Base-Backbone interact. energy: -0.362 local terms energy: -237.852261 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -47.927 flat angles C4'-P-C4' energy: -49.101 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 0.110 (S_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: 473 Temperature: 1.000000 Total energy: -746.516702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.516702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.773642 (E_RNA) where: Base-Base interactions energy: -496.659 where: short stacking energy: -224.086 Base-Backbone interact. energy: 0.773 local terms energy: -250.887816 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -46.242 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -75.858 Dist. restrs. and SS energy: 0.257 (S_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: 473 Temperature: 1.050000 Total energy: -743.612276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.612276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.080501 (E_RNA) where: Base-Base interactions energy: -505.042 where: short stacking energy: -212.077 Base-Backbone interact. energy: 0.079 local terms energy: -239.117583 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -73.271 Dist. restrs. and SS energy: 0.468 (S_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: 473 Temperature: 1.100000 Total energy: -631.030473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.030473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.335901 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -185.030 Base-Backbone interact. energy: -0.678 local terms energy: -207.700810 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -591.032247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.514397 (E_RNA) where: Base-Base interactions energy: -372.820 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.846 local terms energy: -217.847726 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -44.441 flat angles P-C4'-P energy: -39.996 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.482 (S_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: 473 Temperature: 1.200000 Total energy: -523.183902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.183902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.578304 (E_RNA) where: Base-Base interactions energy: -344.989 where: short stacking energy: -148.164 Base-Backbone interact. energy: -1.466 local terms energy: -179.123072 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 2.394 (S_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: 473 Temperature: 1.250000 Total energy: -472.566115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.566115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.409334 (E_RNA) where: Base-Base interactions energy: -302.432 where: short stacking energy: -120.794 Base-Backbone interact. energy: 0.619 local terms energy: -174.596627 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -46.151 flat angles P-C4'-P energy: -29.234 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -431.962631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.962631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.301283 (E_RNA) where: Base-Base interactions energy: -258.303 where: short stacking energy: -112.990 Base-Backbone interact. energy: 0.009 local terms energy: -174.006769 where: bonds (distance) C4'-P energy: -37.581 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.339 (S_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: 473 Temperature: 1.350000 Total energy: -415.408575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.408575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.160543 (E_RNA) where: Base-Base interactions energy: -262.626 where: short stacking energy: -115.836 Base-Backbone interact. energy: 3.389 local terms energy: -157.924247 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -38.524 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -18.778 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -784.996983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.996983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.172326 (E_RNA) where: Base-Base interactions energy: -533.183 where: short stacking energy: -238.535 Base-Backbone interact. energy: -0.296 local terms energy: -251.693603 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -45.060 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -73.673 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -768.329056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.329056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.715070 (E_RNA) where: Base-Base interactions energy: -530.521 where: short stacking energy: -226.816 Base-Backbone interact. energy: -2.328 local terms energy: -235.866369 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -51.052 flat angles P-C4'-P energy: -29.438 tors. eta vs tors. theta energy: -64.240 Dist. restrs. and SS energy: 0.386 (S_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: 474 Temperature: 1.000000 Total energy: -735.726981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.726981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.892777 (E_RNA) where: Base-Base interactions energy: -488.417 where: short stacking energy: -212.062 Base-Backbone interact. energy: -0.267 local terms energy: -247.208385 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -38.587 flat angles C4'-P-C4' energy: -54.262 flat angles P-C4'-P energy: -36.086 tors. eta vs tors. theta energy: -67.991 Dist. restrs. and SS energy: 0.166 (S_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: 474 Temperature: 1.050000 Total energy: -730.427342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.427342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.021155 (E_RNA) where: Base-Base interactions energy: -495.829 where: short stacking energy: -212.130 Base-Backbone interact. energy: -0.791 local terms energy: -234.400773 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -50.379 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -66.608 Dist. restrs. and SS energy: 0.594 (S_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: 474 Temperature: 1.100000 Total energy: -645.740977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.740977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.006499 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -184.503 Base-Backbone interact. energy: -0.918 local terms energy: -208.990701 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -55.019 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -566.459245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.459245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.658688 (E_RNA) where: Base-Base interactions energy: -358.609 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.459 local terms energy: -207.590093 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -42.030 Dist. restrs. and SS energy: 0.199 (S_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: 474 Temperature: 1.200000 Total energy: -491.009280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.009280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.141657 (E_RNA) where: Base-Base interactions energy: -308.769 where: short stacking energy: -136.743 Base-Backbone interact. energy: -1.152 local terms energy: -181.220079 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 0.132 (S_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: 474 Temperature: 1.250000 Total energy: -524.334368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.334368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.483074 (E_RNA) where: Base-Base interactions energy: -335.616 where: short stacking energy: -148.935 Base-Backbone interact. energy: 0.625 local terms energy: -189.491453 where: bonds (distance) C4'-P energy: -44.327 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 0.149 (S_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: 474 Temperature: 1.300000 Total energy: -467.862752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.862752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.903986 (E_RNA) where: Base-Base interactions energy: -306.135 where: short stacking energy: -136.804 Base-Backbone interact. energy: 5.902 local terms energy: -168.670300 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -42.591 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -422.202462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.202462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.751174 (E_RNA) where: Base-Base interactions energy: -273.909 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.805 local terms energy: -148.037348 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -19.177 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -796.743366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.743366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.017175 (E_RNA) where: Base-Base interactions energy: -535.149 where: short stacking energy: -223.890 Base-Backbone interact. energy: -0.211 local terms energy: -261.656934 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -51.652 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -73.108 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -764.172439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.172439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.375720 (E_RNA) where: Base-Base interactions energy: -505.896 where: short stacking energy: -221.080 Base-Backbone interact. energy: -0.438 local terms energy: -258.041759 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -69.677 Dist. restrs. and SS energy: 0.203 (S_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: 475 Temperature: 1.000000 Total energy: -742.381628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.381628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.990322 (E_RNA) where: Base-Base interactions energy: -501.350 where: short stacking energy: -222.134 Base-Backbone interact. energy: -0.183 local terms energy: -241.457492 where: bonds (distance) C4'-P energy: -47.409 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -69.146 Dist. restrs. and SS energy: 0.609 (S_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: 475 Temperature: 1.050000 Total energy: -721.974875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.974875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.063229 (E_RNA) where: Base-Base interactions energy: -497.838 where: short stacking energy: -217.377 Base-Backbone interact. energy: -0.336 local terms energy: -223.889838 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -45.372 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -69.847 Dist. restrs. and SS energy: 0.088 (S_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: 475 Temperature: 1.100000 Total energy: -656.947006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.947006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.364670 (E_RNA) where: Base-Base interactions energy: -437.449 where: short stacking energy: -184.824 Base-Backbone interact. energy: -0.542 local terms energy: -219.374300 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -40.650 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -56.109 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -585.979077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.602204 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -189.565 Base-Backbone interact. energy: -0.359 local terms energy: -193.427799 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -45.400 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.623 (S_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: 475 Temperature: 1.200000 Total energy: -509.020618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.020618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.176864 (E_RNA) where: Base-Base interactions energy: -319.271 where: short stacking energy: -132.358 Base-Backbone interact. energy: 1.152 local terms energy: -191.057546 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -40.183 Dist. restrs. and SS energy: 0.156 (S_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: 475 Temperature: 1.250000 Total energy: -495.541190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.541190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.455761 (E_RNA) where: Base-Base interactions energy: -326.676 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.450 local terms energy: -169.330314 where: bonds (distance) C4'-P energy: -37.673 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 0.915 (S_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: 475 Temperature: 1.300000 Total energy: -438.701091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.701091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.048906 (E_RNA) where: Base-Base interactions energy: -274.422 where: short stacking energy: -119.319 Base-Backbone interact. energy: 0.617 local terms energy: -165.243955 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -46.975 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -382.070394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.070394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.506470 (E_RNA) where: Base-Base interactions energy: -242.396 where: short stacking energy: -103.876 Base-Backbone interact. energy: -1.539 local terms energy: -146.571436 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -17.315 Dist. restrs. and SS energy: 8.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -773.928195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.928195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.373116 (E_RNA) where: Base-Base interactions energy: -532.847 where: short stacking energy: -234.590 Base-Backbone interact. energy: -0.227 local terms energy: -241.298631 where: bonds (distance) C4'-P energy: -37.067 bonds (distance) P-C4' energy: -41.798 flat angles C4'-P-C4' energy: -57.282 flat angles P-C4'-P energy: -35.173 tors. eta vs tors. theta energy: -69.979 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -791.030347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.030347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.600382 (E_RNA) where: Base-Base interactions energy: -544.514 where: short stacking energy: -251.732 Base-Backbone interact. energy: -0.051 local terms energy: -247.035471 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -48.116 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -79.764 Dist. restrs. and SS energy: 0.570 (S_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: -721.053967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.053967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.182261 (E_RNA) where: Base-Base interactions energy: -484.151 where: short stacking energy: -208.045 Base-Backbone interact. energy: -0.171 local terms energy: -236.860303 where: bonds (distance) C4'-P energy: -40.056 bonds (distance) P-C4' energy: -42.804 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -67.683 Dist. restrs. and SS energy: 0.128 (S_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: 476 Temperature: 1.050000 Total energy: -729.138394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.138394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.551504 (E_RNA) where: Base-Base interactions energy: -501.258 where: short stacking energy: -204.661 Base-Backbone interact. energy: -0.134 local terms energy: -228.159784 where: bonds (distance) C4'-P energy: -38.885 bonds (distance) P-C4' energy: -46.132 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -63.766 Dist. restrs. and SS energy: 0.413 (S_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: 476 Temperature: 1.100000 Total energy: -659.478570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.478570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.751860 (E_RNA) where: Base-Base interactions energy: -422.725 where: short stacking energy: -194.684 Base-Backbone interact. energy: -0.471 local terms energy: -236.554913 where: bonds (distance) C4'-P energy: -40.319 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -36.950 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -605.998977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.998977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.186796 (E_RNA) where: Base-Base interactions energy: -405.118 where: short stacking energy: -183.336 Base-Backbone interact. energy: -0.650 local terms energy: -200.418926 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -37.897 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -53.281 Dist. restrs. and SS energy: 0.188 (S_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: 476 Temperature: 1.200000 Total energy: -501.671604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.671604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.356808 (E_RNA) where: Base-Base interactions energy: -322.149 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.603 local terms energy: -179.604628 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -48.587 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 0.685 (S_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: 476 Temperature: 1.250000 Total energy: -510.198751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.198751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.442156 (E_RNA) where: Base-Base interactions energy: -324.246 where: short stacking energy: -137.833 Base-Backbone interact. energy: -1.031 local terms energy: -185.165128 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -40.760 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.243 (S_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: 476 Temperature: 1.300000 Total energy: -499.996101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.996101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.723383 (E_RNA) where: Base-Base interactions energy: -337.435 where: short stacking energy: -135.582 Base-Backbone interact. energy: -0.130 local terms energy: -166.158081 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -43.073 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -466.637105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.637105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.131546 (E_RNA) where: Base-Base interactions energy: -272.124 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.402 local terms energy: -195.605531 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -52.615 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -799.279510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.279510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.674136 (E_RNA) where: Base-Base interactions energy: -540.868 where: short stacking energy: -230.077 Base-Backbone interact. energy: -0.431 local terms energy: -258.375053 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -48.367 flat angles C4'-P-C4' energy: -56.407 flat angles P-C4'-P energy: -35.390 tors. eta vs tors. theta energy: -71.039 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -772.477063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.477063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.791326 (E_RNA) where: Base-Base interactions energy: -520.586 where: short stacking energy: -228.448 Base-Backbone interact. energy: -0.571 local terms energy: -251.634305 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -36.295 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: 0.314 (S_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: -751.013709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.013709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.193385 (E_RNA) where: Base-Base interactions energy: -487.413 where: short stacking energy: -233.020 Base-Backbone interact. energy: -0.150 local terms energy: -263.630347 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -77.031 Dist. restrs. and SS energy: 0.180 (S_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: 477 Temperature: 1.050000 Total energy: -704.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.974758 (E_RNA) where: Base-Base interactions energy: -496.330 where: short stacking energy: -205.391 Base-Backbone interact. energy: -0.743 local terms energy: -207.901853 where: bonds (distance) C4'-P energy: -33.621 bonds (distance) P-C4' energy: -33.974 flat angles C4'-P-C4' energy: -53.608 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -62.371 Dist. restrs. and SS energy: 0.564 (S_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: 477 Temperature: 1.100000 Total energy: -713.452411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.452411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.037233 (E_RNA) where: Base-Base interactions energy: -484.593 where: short stacking energy: -208.734 Base-Backbone interact. energy: -0.333 local terms energy: -229.111865 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -51.453 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -56.596 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -593.947947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.947947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.192854 (E_RNA) where: Base-Base interactions energy: -389.630 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.307 local terms energy: -204.256015 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.245 (S_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: 477 Temperature: 1.200000 Total energy: -515.195327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.195327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.602960 (E_RNA) where: Base-Base interactions energy: -317.593 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.955 local terms energy: -197.055363 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -40.586 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -537.380462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.380462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.574326 (E_RNA) where: Base-Base interactions energy: -361.672 where: short stacking energy: -160.664 Base-Backbone interact. energy: -1.029 local terms energy: -174.873878 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -44.098 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.194 (S_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: 477 Temperature: 1.300000 Total energy: -490.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.151951 (E_RNA) where: Base-Base interactions energy: -313.717 where: short stacking energy: -145.014 Base-Backbone interact. energy: -0.170 local terms energy: -177.264122 where: bonds (distance) C4'-P energy: -43.731 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -39.719 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -463.713828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.713828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.585965 (E_RNA) where: Base-Base interactions energy: -300.996 where: short stacking energy: -130.345 Base-Backbone interact. energy: -1.472 local terms energy: -162.118245 where: bonds (distance) C4'-P energy: -29.915 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -794.429906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.429906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.169257 (E_RNA) where: Base-Base interactions energy: -536.524 where: short stacking energy: -228.037 Base-Backbone interact. energy: -0.075 local terms energy: -258.569805 where: bonds (distance) C4'-P energy: -54.905 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -77.498 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -779.489950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.489950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.218966 (E_RNA) where: Base-Base interactions energy: -525.250 where: short stacking energy: -233.241 Base-Backbone interact. energy: -0.527 local terms energy: -254.442397 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -54.107 flat angles P-C4'-P energy: -30.295 tors. eta vs tors. theta energy: -72.614 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -757.150015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.150015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.286409 (E_RNA) where: Base-Base interactions energy: -513.828 where: short stacking energy: -228.803 Base-Backbone interact. energy: 0.513 local terms energy: -243.971335 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -77.162 Dist. restrs. and SS energy: 0.136 (S_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: 478 Temperature: 1.050000 Total energy: -684.113422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.113422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.361634 (E_RNA) where: Base-Base interactions energy: -462.218 where: short stacking energy: -193.095 Base-Backbone interact. energy: -0.654 local terms energy: -221.489694 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -59.086 Dist. restrs. and SS energy: 0.248 (S_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: 478 Temperature: 1.100000 Total energy: -704.509154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.509154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.618489 (E_RNA) where: Base-Base interactions energy: -470.303 where: short stacking energy: -213.844 Base-Backbone interact. energy: 2.472 local terms energy: -236.787237 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -40.973 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -71.683 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -609.822736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.822736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.967279 (E_RNA) where: Base-Base interactions energy: -386.394 where: short stacking energy: -175.945 Base-Backbone interact. energy: -0.099 local terms energy: -223.474392 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -45.353 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -521.454270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.454270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818466 (E_RNA) where: Base-Base interactions energy: -332.680 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.371 local terms energy: -188.767677 where: bonds (distance) C4'-P energy: -42.286 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.364 (S_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: 478 Temperature: 1.250000 Total energy: -478.252598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.252598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.525291 (E_RNA) where: Base-Base interactions energy: -304.540 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.483 local terms energy: -173.502247 where: bonds (distance) C4'-P energy: -41.855 bonds (distance) P-C4' energy: -35.432 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -510.376867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.376867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.020349 (E_RNA) where: Base-Base interactions energy: -324.914 where: short stacking energy: -147.768 Base-Backbone interact. energy: 1.790 local terms energy: -187.896166 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.643 (S_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: 478 Temperature: 1.350000 Total energy: -453.595813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.595813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.433655 (E_RNA) where: Base-Base interactions energy: -298.429 where: short stacking energy: -121.294 Base-Backbone interact. energy: -0.813 local terms energy: -160.191881 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -33.223 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -791.014198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.014198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.053497 (E_RNA) where: Base-Base interactions energy: -532.543 where: short stacking energy: -246.421 Base-Backbone interact. energy: 0.332 local terms energy: -258.843111 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -50.556 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -74.244 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -786.711237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.711237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.308072 (E_RNA) where: Base-Base interactions energy: -531.635 where: short stacking energy: -221.825 Base-Backbone interact. energy: -0.908 local terms energy: -254.765781 where: bonds (distance) C4'-P energy: -43.340 bonds (distance) P-C4' energy: -37.536 flat angles C4'-P-C4' energy: -57.438 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -77.209 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -745.382333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.382333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.967390 (E_RNA) where: Base-Base interactions energy: -501.307 where: short stacking energy: -227.957 Base-Backbone interact. energy: -0.019 local terms energy: -244.641281 where: bonds (distance) C4'-P energy: -40.169 bonds (distance) P-C4' energy: -36.464 flat angles C4'-P-C4' energy: -58.714 flat angles P-C4'-P energy: -36.914 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: 0.585 (S_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: 479 Temperature: 1.050000 Total energy: -722.491800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.491800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.670493 (E_RNA) where: Base-Base interactions energy: -487.390 where: short stacking energy: -211.512 Base-Backbone interact. energy: -0.917 local terms energy: -234.363148 where: bonds (distance) C4'-P energy: -38.446 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -37.236 tors. eta vs tors. theta energy: -60.897 Dist. restrs. and SS energy: 0.179 (S_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: 479 Temperature: 1.100000 Total energy: -713.892547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.892547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.025910 (E_RNA) where: Base-Base interactions energy: -474.953 where: short stacking energy: -203.398 Base-Backbone interact. energy: -0.040 local terms energy: -239.032918 where: bonds (distance) C4'-P energy: -51.621 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -29.243 tors. eta vs tors. theta energy: -65.754 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -593.843452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.843452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085085 (E_RNA) where: Base-Base interactions energy: -401.242 where: short stacking energy: -166.712 Base-Backbone interact. energy: 0.424 local terms energy: -193.267781 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -49.030 flat angles P-C4'-P energy: -31.294 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -505.767279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.767279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.427366 (E_RNA) where: Base-Base interactions energy: -345.381 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.131 local terms energy: -160.915597 where: bonds (distance) C4'-P energy: -35.144 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -501.207865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.207865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.008912 (E_RNA) where: Base-Base interactions energy: -315.186 where: short stacking energy: -144.201 Base-Backbone interact. energy: 2.161 local terms energy: -188.984155 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.801 (S_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: 479 Temperature: 1.300000 Total energy: -488.937159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.937159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.403734 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -130.015 Base-Backbone interact. energy: -0.120 local terms energy: -183.925931 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 1.467 (S_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: 479 Temperature: 1.350000 Total energy: -475.603165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.603165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.306183 (E_RNA) where: Base-Base interactions energy: -292.869 where: short stacking energy: -116.960 Base-Backbone interact. energy: -0.494 local terms energy: -182.943521 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -29.884 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -790.101937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.101937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.439959 (E_RNA) where: Base-Base interactions energy: -534.280 where: short stacking energy: -238.126 Base-Backbone interact. energy: -0.160 local terms energy: -256.000387 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -38.761 tors. eta vs tors. theta energy: -75.480 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -767.442504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.442504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.581828 (E_RNA) where: Base-Base interactions energy: -521.096 where: short stacking energy: -231.715 Base-Backbone interact. energy: 1.781 local terms energy: -248.266159 where: bonds (distance) C4'-P energy: -43.015 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -51.228 flat angles P-C4'-P energy: -38.493 tors. eta vs tors. theta energy: -70.354 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -757.004596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.004596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.215158 (E_RNA) where: Base-Base interactions energy: -521.499 where: short stacking energy: -230.174 Base-Backbone interact. energy: 0.242 local terms energy: -235.958364 where: bonds (distance) C4'-P energy: -43.984 bonds (distance) P-C4' energy: -38.080 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -73.875 Dist. restrs. and SS energy: 0.211 (S_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: 480 Temperature: 1.050000 Total energy: -734.311405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.311405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.826900 (E_RNA) where: Base-Base interactions energy: -488.819 where: short stacking energy: -217.353 Base-Backbone interact. energy: -0.433 local terms energy: -245.575123 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -41.089 flat angles C4'-P-C4' energy: -49.995 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -72.701 Dist. restrs. and SS energy: 0.515 (S_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: 480 Temperature: 1.100000 Total energy: -702.031147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.031147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.170760 (E_RNA) where: Base-Base interactions energy: -477.564 where: short stacking energy: -213.640 Base-Backbone interact. energy: 0.457 local terms energy: -225.064101 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -48.466 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -64.759 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -604.503243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.503243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.656053 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -177.802 Base-Backbone interact. energy: -1.145 local terms energy: -213.541077 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -32.004 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -521.759174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.759174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.403639 (E_RNA) where: Base-Base interactions energy: -318.219 where: short stacking energy: -150.899 Base-Backbone interact. energy: -0.295 local terms energy: -203.889190 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -54.014 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -42.953 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -452.263197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.263197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.067180 (E_RNA) where: Base-Base interactions energy: -282.103 where: short stacking energy: -117.161 Base-Backbone interact. energy: 0.951 local terms energy: -172.915810 where: bonds (distance) C4'-P energy: -39.265 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 1.804 (S_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: 480 Temperature: 1.300000 Total energy: -478.533805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.533805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.913130 (E_RNA) where: Base-Base interactions energy: -310.592 where: short stacking energy: -154.400 Base-Backbone interact. energy: -2.464 local terms energy: -165.857060 where: bonds (distance) C4'-P energy: -34.219 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -44.537 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.379 (S_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: 480 Temperature: 1.350000 Total energy: -450.987131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.987131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.182609 (E_RNA) where: Base-Base interactions energy: -262.804 where: short stacking energy: -117.481 Base-Backbone interact. energy: -0.764 local terms energy: -187.614290 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -41.293 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -39.097 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -802.714118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.714118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.848643 (E_RNA) where: Base-Base interactions energy: -541.418 where: short stacking energy: -249.326 Base-Backbone interact. energy: -0.155 local terms energy: -261.275622 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -52.765 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -75.109 Dist. restrs. and SS energy: 0.135 (S_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: 481 Temperature: 0.950000 Total energy: -792.992946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.992946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.126541 (E_RNA) where: Base-Base interactions energy: -535.906 where: short stacking energy: -233.057 Base-Backbone interact. energy: -0.075 local terms energy: -257.145971 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -70.183 Dist. restrs. and SS energy: 0.134 (S_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: 481 Temperature: 1.000000 Total energy: -751.212796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.212796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.831938 (E_RNA) where: Base-Base interactions energy: -507.718 where: short stacking energy: -235.135 Base-Backbone interact. energy: 0.230 local terms energy: -244.343848 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -44.963 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -36.176 tors. eta vs tors. theta energy: -74.529 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -722.658975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.658975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.065150 (E_RNA) where: Base-Base interactions energy: -490.481 where: short stacking energy: -223.346 Base-Backbone interact. energy: 1.484 local terms energy: -234.068346 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -67.749 Dist. restrs. and SS energy: 0.406 (S_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: 481 Temperature: 1.100000 Total energy: -723.048815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.048815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.276879 (E_RNA) where: Base-Base interactions energy: -489.617 where: short stacking energy: -212.115 Base-Backbone interact. energy: -0.028 local terms energy: -233.631482 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -69.609 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -597.035917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.035917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.388118 (E_RNA) where: Base-Base interactions energy: -388.529 where: short stacking energy: -174.136 Base-Backbone interact. energy: 1.488 local terms energy: -210.347229 where: bonds (distance) C4'-P energy: -36.503 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -45.171 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -55.083 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -518.354551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.354551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.654904 (E_RNA) where: Base-Base interactions energy: -328.946 where: short stacking energy: -151.967 Base-Backbone interact. energy: 0.925 local terms energy: -190.634770 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.300 (S_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: 481 Temperature: 1.250000 Total energy: -472.080542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.080542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.859464 (E_RNA) where: Base-Base interactions energy: -303.832 where: short stacking energy: -121.840 Base-Backbone interact. energy: 1.964 local terms energy: -170.992225 where: bonds (distance) C4'-P energy: -31.829 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -458.863424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.863424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.411883 (E_RNA) where: Base-Base interactions energy: -295.984 where: short stacking energy: -122.156 Base-Backbone interact. energy: -0.666 local terms energy: -164.762123 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -39.639 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 2.548 (S_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: 481 Temperature: 1.350000 Total energy: -450.722482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.722482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.069803 (E_RNA) where: Base-Base interactions energy: -271.100 where: short stacking energy: -111.454 Base-Backbone interact. energy: -0.714 local terms energy: -179.255593 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -39.221 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -799.866623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.866623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.052467 (E_RNA) where: Base-Base interactions energy: -537.996 where: short stacking energy: -244.979 Base-Backbone interact. energy: -0.972 local terms energy: -261.083789 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -44.199 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -78.490 Dist. restrs. and SS energy: 0.186 (S_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: 482 Temperature: 0.950000 Total energy: -790.793756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.793756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.171814 (E_RNA) where: Base-Base interactions energy: -544.253 where: short stacking energy: -226.880 Base-Backbone interact. energy: -0.261 local terms energy: -246.657562 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -45.042 flat angles C4'-P-C4' energy: -51.368 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -71.073 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -758.876186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.876186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.412131 (E_RNA) where: Base-Base interactions energy: -508.650 where: short stacking energy: -228.616 Base-Backbone interact. energy: -0.782 local terms energy: -249.979394 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -51.302 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -69.482 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -711.019378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.019378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.140464 (E_RNA) where: Base-Base interactions energy: -474.910 where: short stacking energy: -208.649 Base-Backbone interact. energy: 0.176 local terms energy: -236.406264 where: bonds (distance) C4'-P energy: -46.743 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -68.958 Dist. restrs. and SS energy: 0.121 (S_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: 482 Temperature: 1.100000 Total energy: -701.568768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.568768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.847858 (E_RNA) where: Base-Base interactions energy: -475.537 where: short stacking energy: -196.734 Base-Backbone interact. energy: -0.123 local terms energy: -226.187752 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -48.700 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -60.903 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -612.493789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.493789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.019272 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.593 local terms energy: -204.627378 where: bonds (distance) C4'-P energy: -36.228 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -51.912 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: 0.525 (S_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: 482 Temperature: 1.200000 Total energy: -495.439578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.439578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.297067 (E_RNA) where: Base-Base interactions energy: -321.954 where: short stacking energy: -135.310 Base-Backbone interact. energy: 1.014 local terms energy: -175.356208 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -45.687 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -514.376444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.376444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.749899 (E_RNA) where: Base-Base interactions energy: -337.348 where: short stacking energy: -147.051 Base-Backbone interact. energy: 1.680 local terms energy: -179.082048 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -39.055 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.373 (S_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: 482 Temperature: 1.300000 Total energy: -472.638449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.638449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.188208 (E_RNA) where: Base-Base interactions energy: -308.986 where: short stacking energy: -117.902 Base-Backbone interact. energy: 0.238 local terms energy: -164.439738 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -38.830 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -449.729956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.729956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.653998 (E_RNA) where: Base-Base interactions energy: -302.623 where: short stacking energy: -133.580 Base-Backbone interact. energy: -0.483 local terms energy: -147.547856 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -39.005 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -802.867831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.867831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.991035 (E_RNA) where: Base-Base interactions energy: -535.009 where: short stacking energy: -247.519 Base-Backbone interact. energy: -0.122 local terms energy: -267.859688 where: bonds (distance) C4'-P energy: -46.874 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -79.492 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -777.254116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.254116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.400808 (E_RNA) where: Base-Base interactions energy: -531.501 where: short stacking energy: -225.285 Base-Backbone interact. energy: 2.000 local terms energy: -247.899951 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -36.330 tors. eta vs tors. theta energy: -71.321 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -760.779160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.779160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.145937 (E_RNA) where: Base-Base interactions energy: -508.831 where: short stacking energy: -233.571 Base-Backbone interact. energy: -0.059 local terms energy: -252.256799 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -77.427 Dist. restrs. and SS energy: 0.367 (S_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: 483 Temperature: 1.050000 Total energy: -723.805472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.805472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.957885 (E_RNA) where: Base-Base interactions energy: -488.529 where: short stacking energy: -212.405 Base-Backbone interact. energy: -0.030 local terms energy: -235.399536 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 0.152 (S_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: 483 Temperature: 1.100000 Total energy: -714.818200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.818200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.980582 (E_RNA) where: Base-Base interactions energy: -496.977 where: short stacking energy: -207.511 Base-Backbone interact. energy: 0.375 local terms energy: -218.378955 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -646.100643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.100643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.181688 (E_RNA) where: Base-Base interactions energy: -432.308 where: short stacking energy: -181.298 Base-Backbone interact. energy: -1.373 local terms energy: -212.500600 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -38.832 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.081 (S_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: 483 Temperature: 1.200000 Total energy: -549.705559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.705559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.548067 (E_RNA) where: Base-Base interactions energy: -377.792 where: short stacking energy: -162.144 Base-Backbone interact. energy: 2.089 local terms energy: -176.845137 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -26.173 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 2.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -563.793190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.481916 (E_RNA) where: Base-Base interactions energy: -366.493 where: short stacking energy: -154.550 Base-Backbone interact. energy: -0.523 local terms energy: -197.465547 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -41.352 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.689 (S_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: 483 Temperature: 1.300000 Total energy: -454.415074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.415074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.878386 (E_RNA) where: Base-Base interactions energy: -296.543 where: short stacking energy: -132.031 Base-Backbone interact. energy: -0.538 local terms energy: -157.798117 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -423.218203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.218203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.782306 (E_RNA) where: Base-Base interactions energy: -271.792 where: short stacking energy: -107.990 Base-Backbone interact. energy: -0.623 local terms energy: -151.367432 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -40.149 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -793.771492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.771492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.120621 (E_RNA) where: Base-Base interactions energy: -526.138 where: short stacking energy: -237.991 Base-Backbone interact. energy: -0.651 local terms energy: -267.331715 where: bonds (distance) C4'-P energy: -38.831 bonds (distance) P-C4' energy: -52.710 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -78.807 Dist. restrs. and SS energy: 0.349 (S_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: 484 Temperature: 0.950000 Total energy: -792.726417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.726417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.917763 (E_RNA) where: Base-Base interactions energy: -542.007 where: short stacking energy: -237.123 Base-Backbone interact. energy: -0.461 local terms energy: -250.449778 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -49.126 flat angles C4'-P-C4' energy: -58.154 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -70.983 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -758.820253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.820253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.111358 (E_RNA) where: Base-Base interactions energy: -508.114 where: short stacking energy: -220.968 Base-Backbone interact. energy: -0.360 local terms energy: -250.637837 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -74.398 Dist. restrs. and SS energy: 0.291 (S_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: 484 Temperature: 1.050000 Total energy: -717.026995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.026995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.835493 (E_RNA) where: Base-Base interactions energy: -477.729 where: short stacking energy: -200.287 Base-Backbone interact. energy: -0.394 local terms energy: -239.712607 where: bonds (distance) C4'-P energy: -40.214 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -50.396 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -64.194 Dist. restrs. and SS energy: 0.808 (S_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: 484 Temperature: 1.100000 Total energy: -736.178813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.178813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.430338 (E_RNA) where: Base-Base interactions energy: -494.265 where: short stacking energy: -218.032 Base-Backbone interact. energy: -0.525 local terms energy: -241.640975 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -71.126 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -631.057436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.057436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.440905 (E_RNA) where: Base-Base interactions energy: -430.196 where: short stacking energy: -181.035 Base-Backbone interact. energy: 0.582 local terms energy: -201.827726 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -40.828 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.383 (S_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: 484 Temperature: 1.200000 Total energy: -567.868831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.868831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.303720 (E_RNA) where: Base-Base interactions energy: -376.659 where: short stacking energy: -160.702 Base-Backbone interact. energy: -1.169 local terms energy: -190.475338 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -40.489 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -498.811677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.811677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.261407 (E_RNA) where: Base-Base interactions energy: -308.631 where: short stacking energy: -140.497 Base-Backbone interact. energy: 0.729 local terms energy: -192.358528 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -30.115 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -490.850117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.850117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.908205 (E_RNA) where: Base-Base interactions energy: -295.790 where: short stacking energy: -128.019 Base-Backbone interact. energy: 0.717 local terms energy: -195.834329 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -47.720 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.058 (S_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: 484 Temperature: 1.350000 Total energy: -441.364149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.364149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.634035 (E_RNA) where: Base-Base interactions energy: -276.970 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.272 local terms energy: -164.392340 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -17.347 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -795.148265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.148265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.357797 (E_RNA) where: Base-Base interactions energy: -554.694 where: short stacking energy: -227.672 Base-Backbone interact. energy: -0.892 local terms energy: -239.771907 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -65.518 Dist. restrs. and SS energy: 0.210 (S_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: 485 Temperature: 0.950000 Total energy: -784.228880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.228880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.447245 (E_RNA) where: Base-Base interactions energy: -526.993 where: short stacking energy: -240.060 Base-Backbone interact. energy: -0.788 local terms energy: -256.666233 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -37.431 tors. eta vs tors. theta energy: -77.920 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -750.846158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.846158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.958473 (E_RNA) where: Base-Base interactions energy: -501.638 where: short stacking energy: -219.243 Base-Backbone interact. energy: -0.629 local terms energy: -248.690925 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -40.097 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: 0.112 (S_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: 485 Temperature: 1.050000 Total energy: -719.636053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.636053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.470423 (E_RNA) where: Base-Base interactions energy: -492.909 where: short stacking energy: -216.525 Base-Backbone interact. energy: 0.244 local terms energy: -227.805911 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -65.307 Dist. restrs. and SS energy: 0.834 (S_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: 485 Temperature: 1.100000 Total energy: -689.616113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.616113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.928159 (E_RNA) where: Base-Base interactions energy: -465.246 where: short stacking energy: -188.670 Base-Backbone interact. energy: 0.593 local terms energy: -225.275971 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -39.703 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -57.908 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -632.455327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.455327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.953109 (E_RNA) where: Base-Base interactions energy: -402.854 where: short stacking energy: -189.135 Base-Backbone interact. energy: -1.142 local terms energy: -228.957170 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -35.777 tors. eta vs tors. theta energy: -56.853 Dist. restrs. and SS energy: 0.498 (S_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: 485 Temperature: 1.200000 Total energy: -593.050472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.050472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098644 (E_RNA) where: Base-Base interactions energy: -391.841 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.635 local terms energy: -200.622611 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -47.324 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -488.177009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.177009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.554776 (E_RNA) where: Base-Base interactions energy: -305.732 where: short stacking energy: -130.692 Base-Backbone interact. energy: -1.455 local terms energy: -181.367468 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -43.530 flat angles C4'-P-C4' energy: -47.824 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 0.378 (S_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: 485 Temperature: 1.300000 Total energy: -481.255322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.255322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.577957 (E_RNA) where: Base-Base interactions energy: -328.926 where: short stacking energy: -155.516 Base-Backbone interact. energy: -1.230 local terms energy: -151.422518 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -38.479 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.323 (S_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: 485 Temperature: 1.350000 Total energy: -397.496323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.496323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.959778 (E_RNA) where: Base-Base interactions energy: -256.454 where: short stacking energy: -101.382 Base-Backbone interact. energy: -0.205 local terms energy: -141.300426 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -801.217849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.217849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.338527 (E_RNA) where: Base-Base interactions energy: -552.774 where: short stacking energy: -231.010 Base-Backbone interact. energy: -1.132 local terms energy: -247.432829 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: 0.121 (S_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: 486 Temperature: 0.950000 Total energy: -772.579555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.579555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.984840 (E_RNA) where: Base-Base interactions energy: -529.373 where: short stacking energy: -218.097 Base-Backbone interact. energy: -0.247 local terms energy: -243.364809 where: bonds (distance) C4'-P energy: -43.679 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -69.299 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -739.214640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.214640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.292526 (E_RNA) where: Base-Base interactions energy: -491.436 where: short stacking energy: -221.644 Base-Backbone interact. energy: -0.919 local terms energy: -246.937975 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -46.681 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 0.078 (S_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: 486 Temperature: 1.050000 Total energy: -726.711778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.711778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.135156 (E_RNA) where: Base-Base interactions energy: -489.987 where: short stacking energy: -201.243 Base-Backbone interact. energy: 0.394 local terms energy: -237.542437 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: 0.423 (S_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: 486 Temperature: 1.100000 Total energy: -718.210213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.210213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.359130 (E_RNA) where: Base-Base interactions energy: -489.258 where: short stacking energy: -211.190 Base-Backbone interact. energy: -0.738 local terms energy: -228.363241 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -44.246 flat angles C4'-P-C4' energy: -49.183 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -66.002 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -602.810891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.810891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.917256 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -185.941 Base-Backbone interact. energy: 2.521 local terms energy: -186.603487 where: bonds (distance) C4'-P energy: -39.655 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.106 (S_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: 486 Temperature: 1.200000 Total energy: -592.777577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.777577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.663180 (E_RNA) where: Base-Base interactions energy: -394.900 where: short stacking energy: -164.307 Base-Backbone interact. energy: 3.337 local terms energy: -202.100055 where: bonds (distance) C4'-P energy: -39.966 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -51.787 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -472.628458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.628458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.142851 (E_RNA) where: Base-Base interactions energy: -290.424 where: short stacking energy: -128.412 Base-Backbone interact. energy: 0.764 local terms energy: -184.482198 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 1.514 (S_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: 486 Temperature: 1.300000 Total energy: -466.921178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.921178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.945588 (E_RNA) where: Base-Base interactions energy: -289.159 where: short stacking energy: -115.364 Base-Backbone interact. energy: -1.448 local terms energy: -177.338584 where: bonds (distance) C4'-P energy: -37.318 bonds (distance) P-C4' energy: -41.945 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 1.024 (S_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: 486 Temperature: 1.350000 Total energy: -467.695112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.695112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.726644 (E_RNA) where: Base-Base interactions energy: -303.427 where: short stacking energy: -129.959 Base-Backbone interact. energy: -0.279 local terms energy: -165.020037 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -780.477696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.477696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.698761 (E_RNA) where: Base-Base interactions energy: -528.962 where: short stacking energy: -224.729 Base-Backbone interact. energy: -0.224 local terms energy: -251.512478 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -54.587 flat angles C4'-P-C4' energy: -47.295 flat angles P-C4'-P energy: -34.883 tors. eta vs tors. theta energy: -70.990 Dist. restrs. and SS energy: 0.221 (S_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: 487 Temperature: 0.950000 Total energy: -780.207104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.207104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.399783 (E_RNA) where: Base-Base interactions energy: -526.288 where: short stacking energy: -219.062 Base-Backbone interact. energy: -3.527 local terms energy: -250.584703 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -44.795 flat angles C4'-P-C4' energy: -52.367 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -75.757 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -726.083325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.083325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.132418 (E_RNA) where: Base-Base interactions energy: -482.360 where: short stacking energy: -205.009 Base-Backbone interact. energy: -0.739 local terms energy: -243.033920 where: bonds (distance) C4'-P energy: -47.545 bonds (distance) P-C4' energy: -50.483 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -64.014 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -705.689583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.689583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.814622 (E_RNA) where: Base-Base interactions energy: -481.151 where: short stacking energy: -209.429 Base-Backbone interact. energy: -0.256 local terms energy: -224.408049 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -59.776 Dist. restrs. and SS energy: 0.125 (S_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: 487 Temperature: 1.100000 Total energy: -724.672543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.672543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.458919 (E_RNA) where: Base-Base interactions energy: -505.873 where: short stacking energy: -205.458 Base-Backbone interact. energy: -1.493 local terms energy: -218.093195 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -64.453 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -606.480721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.480721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.692849 (E_RNA) where: Base-Base interactions energy: -399.689 where: short stacking energy: -157.444 Base-Backbone interact. energy: 0.909 local terms energy: -207.911989 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -39.664 flat angles P-C4'-P energy: -30.425 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.212 (S_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: 487 Temperature: 1.200000 Total energy: -559.686208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.686208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952863 (E_RNA) where: Base-Base interactions energy: -371.845 where: short stacking energy: -153.449 Base-Backbone interact. energy: 0.417 local terms energy: -188.524184 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -39.051 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.267 (S_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: 487 Temperature: 1.250000 Total energy: -485.490449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.490449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.974297 (E_RNA) where: Base-Base interactions energy: -317.674 where: short stacking energy: -135.875 Base-Backbone interact. energy: 0.566 local terms energy: -168.866855 where: bonds (distance) C4'-P energy: -39.528 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -20.550 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -462.841035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.841035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.928411 (E_RNA) where: Base-Base interactions energy: -299.422 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.562 local terms energy: -162.944551 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.087 (S_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: 487 Temperature: 1.350000 Total energy: -452.290124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.290124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.717836 (E_RNA) where: Base-Base interactions energy: -282.540 where: short stacking energy: -126.619 Base-Backbone interact. energy: -0.462 local terms energy: -169.715964 where: bonds (distance) C4'-P energy: -32.285 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -801.515123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.515123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.664744 (E_RNA) where: Base-Base interactions energy: -548.843 where: short stacking energy: -236.882 Base-Backbone interact. energy: -1.447 local terms energy: -251.374634 where: bonds (distance) C4'-P energy: -48.253 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -52.296 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -67.533 Dist. restrs. and SS energy: 0.150 (S_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: 488 Temperature: 0.950000 Total energy: -763.654611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.654611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.671632 (E_RNA) where: Base-Base interactions energy: -519.720 where: short stacking energy: -236.498 Base-Backbone interact. energy: -0.096 local terms energy: -243.855509 where: bonds (distance) C4'-P energy: -37.748 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -80.273 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -731.738782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.738782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.892024 (E_RNA) where: Base-Base interactions energy: -481.103 where: short stacking energy: -216.463 Base-Backbone interact. energy: -0.411 local terms energy: -250.378706 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -43.969 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -39.066 tors. eta vs tors. theta energy: -62.832 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -708.922488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.922488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.293336 (E_RNA) where: Base-Base interactions energy: -473.995 where: short stacking energy: -210.297 Base-Backbone interact. energy: -0.059 local terms energy: -235.239868 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: 0.371 (S_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: 488 Temperature: 1.100000 Total energy: -719.689806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.689806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.781556 (E_RNA) where: Base-Base interactions energy: -508.300 where: short stacking energy: -207.751 Base-Backbone interact. energy: -0.378 local terms energy: -211.103293 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -55.622 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -659.563520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.563520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.775084 (E_RNA) where: Base-Base interactions energy: -450.452 where: short stacking energy: -208.050 Base-Backbone interact. energy: -0.090 local terms energy: -209.232290 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -61.454 Dist. restrs. and SS energy: 0.212 (S_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: 488 Temperature: 1.200000 Total energy: -509.277893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.277893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.671269 (E_RNA) where: Base-Base interactions energy: -316.479 where: short stacking energy: -144.643 Base-Backbone interact. energy: -0.736 local terms energy: -193.456140 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 1.393 (S_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: 488 Temperature: 1.250000 Total energy: -568.609741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.609741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.165622 (E_RNA) where: Base-Base interactions energy: -368.368 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.727 local terms energy: -200.071117 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 0.556 (S_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: 488 Temperature: 1.300000 Total energy: -481.304159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.304159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.642580 (E_RNA) where: Base-Base interactions energy: -296.168 where: short stacking energy: -125.500 Base-Backbone interact. energy: 1.438 local terms energy: -186.912845 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -49.214 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -467.573236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.573236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.962457 (E_RNA) where: Base-Base interactions energy: -300.052 where: short stacking energy: -131.749 Base-Backbone interact. energy: -0.881 local terms energy: -167.029429 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -813.786106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.786106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.901480 (E_RNA) where: Base-Base interactions energy: -556.082 where: short stacking energy: -235.057 Base-Backbone interact. energy: -2.227 local terms energy: -255.592175 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -51.659 flat angles P-C4'-P energy: -36.205 tors. eta vs tors. theta energy: -74.236 Dist. restrs. and SS energy: 0.115 (S_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: 489 Temperature: 0.950000 Total energy: -772.714975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.714975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.719115 (E_RNA) where: Base-Base interactions energy: -521.945 where: short stacking energy: -235.399 Base-Backbone interact. energy: -0.125 local terms energy: -250.649316 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -46.983 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -73.321 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -740.026402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.026402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.372318 (E_RNA) where: Base-Base interactions energy: -500.034 where: short stacking energy: -214.962 Base-Backbone interact. energy: -1.053 local terms energy: -239.285140 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -64.514 Dist. restrs. and SS energy: 0.346 (S_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: 489 Temperature: 1.050000 Total energy: -733.874908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.874908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.138884 (E_RNA) where: Base-Base interactions energy: -491.871 where: short stacking energy: -210.675 Base-Backbone interact. energy: -0.206 local terms energy: -242.062151 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -48.070 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -70.859 Dist. restrs. and SS energy: 0.264 (S_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: 489 Temperature: 1.100000 Total energy: -697.022159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.022159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.341469 (E_RNA) where: Base-Base interactions energy: -477.491 where: short stacking energy: -193.491 Base-Backbone interact. energy: -0.316 local terms energy: -219.534927 where: bonds (distance) C4'-P energy: -35.802 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -64.676 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -652.817338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.817338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.519037 (E_RNA) where: Base-Base interactions energy: -446.185 where: short stacking energy: -177.899 Base-Backbone interact. energy: -0.990 local terms energy: -206.344622 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -34.364 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -53.541 Dist. restrs. and SS energy: 0.702 (S_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: 489 Temperature: 1.200000 Total energy: -528.209044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.209044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814584 (E_RNA) where: Base-Base interactions energy: -333.501 where: short stacking energy: -148.545 Base-Backbone interact. energy: -0.610 local terms energy: -194.704285 where: bonds (distance) C4'-P energy: -48.928 bonds (distance) P-C4' energy: -38.504 flat angles C4'-P-C4' energy: -36.205 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.606 (S_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: 489 Temperature: 1.250000 Total energy: -518.671426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.671426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.567506 (E_RNA) where: Base-Base interactions energy: -327.585 where: short stacking energy: -144.613 Base-Backbone interact. energy: -0.897 local terms energy: -193.086124 where: bonds (distance) C4'-P energy: -38.962 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -31.338 tors. eta vs tors. theta energy: -35.115 Dist. restrs. and SS energy: 2.896 (S_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: 489 Temperature: 1.300000 Total energy: -477.935859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.935859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.138263 (E_RNA) where: Base-Base interactions energy: -294.643 where: short stacking energy: -126.890 Base-Backbone interact. energy: -1.067 local terms energy: -182.428395 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -45.353 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -445.867126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.867126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.027274 (E_RNA) where: Base-Base interactions energy: -282.993 where: short stacking energy: -113.722 Base-Backbone interact. energy: -0.080 local terms energy: -162.954587 where: bonds (distance) C4'-P energy: -42.448 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -37.811 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -20.354 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -796.264930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.264930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.407858 (E_RNA) where: Base-Base interactions energy: -530.045 where: short stacking energy: -239.202 Base-Backbone interact. energy: 0.853 local terms energy: -267.216730 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -55.731 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -78.450 Dist. restrs. and SS energy: 0.143 (S_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: 490 Temperature: 0.950000 Total energy: -786.683922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.683922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.866336 (E_RNA) where: Base-Base interactions energy: -530.639 where: short stacking energy: -243.174 Base-Backbone interact. energy: -0.848 local terms energy: -255.378979 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -48.979 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -76.735 Dist. restrs. and SS energy: 0.182 (S_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: 490 Temperature: 1.000000 Total energy: -761.947593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.947593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.393909 (E_RNA) where: Base-Base interactions energy: -507.862 where: short stacking energy: -229.842 Base-Backbone interact. energy: -0.620 local terms energy: -253.912049 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -44.501 flat angles C4'-P-C4' energy: -52.356 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -74.791 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -740.162163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.162163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.991668 (E_RNA) where: Base-Base interactions energy: -493.579 where: short stacking energy: -218.871 Base-Backbone interact. energy: -0.606 local terms energy: -246.807036 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -70.669 Dist. restrs. and SS energy: 0.830 (S_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: 490 Temperature: 1.100000 Total energy: -717.817866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.817866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.183313 (E_RNA) where: Base-Base interactions energy: -478.648 where: short stacking energy: -210.881 Base-Backbone interact. energy: 2.215 local terms energy: -241.750630 where: bonds (distance) C4'-P energy: -39.915 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -50.208 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -68.843 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -673.784843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.784843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.965496 (E_RNA) where: Base-Base interactions energy: -441.917 where: short stacking energy: -196.134 Base-Backbone interact. energy: -0.653 local terms energy: -231.395489 where: bonds (distance) C4'-P energy: -50.837 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -61.060 Dist. restrs. and SS energy: 0.181 (S_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: 490 Temperature: 1.200000 Total energy: -587.210062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.519348 (E_RNA) where: Base-Base interactions energy: -379.898 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.412 local terms energy: -207.209193 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -49.708 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.309 (S_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: 490 Temperature: 1.250000 Total energy: -525.837389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.837389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.118430 (E_RNA) where: Base-Base interactions energy: -337.030 where: short stacking energy: -130.078 Base-Backbone interact. energy: -1.064 local terms energy: -188.023769 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -479.577363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.577363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.766294 (E_RNA) where: Base-Base interactions energy: -315.368 where: short stacking energy: -129.949 Base-Backbone interact. energy: -0.275 local terms energy: -164.123773 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.189 (S_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: 490 Temperature: 1.350000 Total energy: -450.432501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.432501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.588846 (E_RNA) where: Base-Base interactions energy: -290.554 where: short stacking energy: -135.290 Base-Backbone interact. energy: -0.311 local terms energy: -160.723648 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -37.753 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -794.417615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.417615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.748790 (E_RNA) where: Base-Base interactions energy: -520.883 where: short stacking energy: -243.773 Base-Backbone interact. energy: 0.357 local terms energy: -274.222675 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -81.974 Dist. restrs. and SS energy: 0.331 (S_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: 491 Temperature: 0.950000 Total energy: -793.144421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.144421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.884984 (E_RNA) where: Base-Base interactions energy: -527.622 where: short stacking energy: -244.499 Base-Backbone interact. energy: -0.010 local terms energy: -266.253605 where: bonds (distance) C4'-P energy: -41.954 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -40.568 tors. eta vs tors. theta energy: -80.996 Dist. restrs. and SS energy: 0.741 (S_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: 491 Temperature: 1.000000 Total energy: -768.351938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.351938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.830094 (E_RNA) where: Base-Base interactions energy: -514.634 where: short stacking energy: -219.285 Base-Backbone interact. energy: -1.171 local terms energy: -253.025503 where: bonds (distance) C4'-P energy: -43.403 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -52.933 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -71.187 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -700.106915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.106915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.276534 (E_RNA) where: Base-Base interactions energy: -462.338 where: short stacking energy: -203.195 Base-Backbone interact. energy: -0.706 local terms energy: -237.232628 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -45.180 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -58.956 Dist. restrs. and SS energy: 0.170 (S_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: 491 Temperature: 1.100000 Total energy: -705.089402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.089402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.401059 (E_RNA) where: Base-Base interactions energy: -482.975 where: short stacking energy: -206.684 Base-Backbone interact. energy: -0.290 local terms energy: -222.135921 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -43.291 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -64.585 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -677.683436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.683436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.141669 (E_RNA) where: Base-Base interactions energy: -456.483 where: short stacking energy: -197.105 Base-Backbone interact. energy: -0.748 local terms energy: -220.910326 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -47.174 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.458 (S_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: 491 Temperature: 1.200000 Total energy: -558.911449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.911449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462730 (E_RNA) where: Base-Base interactions energy: -368.632 where: short stacking energy: -165.039 Base-Backbone interact. energy: 0.025 local terms energy: -190.855156 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -490.962435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.962435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.308617 (E_RNA) where: Base-Base interactions energy: -312.547 where: short stacking energy: -146.870 Base-Backbone interact. energy: 1.392 local terms energy: -181.153916 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 1.346 (S_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: 491 Temperature: 1.300000 Total energy: -484.610580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.610580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.945132 (E_RNA) where: Base-Base interactions energy: -308.685 where: short stacking energy: -121.575 Base-Backbone interact. energy: -0.768 local terms energy: -175.492006 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -32.048 Dist. restrs. and SS energy: 0.335 (S_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: 491 Temperature: 1.350000 Total energy: -469.261053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.261053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.687867 (E_RNA) where: Base-Base interactions energy: -316.289 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.775 local terms energy: -152.623367 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -35.246 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -801.358124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.358124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.739534 (E_RNA) where: Base-Base interactions energy: -525.849 where: short stacking energy: -238.607 Base-Backbone interact. energy: -0.042 local terms energy: -275.848155 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -83.598 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -766.823276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.823276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.914741 (E_RNA) where: Base-Base interactions energy: -511.306 where: short stacking energy: -222.807 Base-Backbone interact. energy: -0.178 local terms energy: -255.431037 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -53.603 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -73.495 Dist. restrs. and SS energy: 0.091 (S_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: 492 Temperature: 1.000000 Total energy: -774.103926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.103926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.440816 (E_RNA) where: Base-Base interactions energy: -524.816 where: short stacking energy: -233.550 Base-Backbone interact. energy: 0.649 local terms energy: -250.273895 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -75.370 Dist. restrs. and SS energy: 0.337 (S_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: 492 Temperature: 1.050000 Total energy: -699.834163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.834163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.059007 (E_RNA) where: Base-Base interactions energy: -474.672 where: short stacking energy: -204.270 Base-Backbone interact. energy: -1.634 local terms energy: -223.753115 where: bonds (distance) C4'-P energy: -44.009 bonds (distance) P-C4' energy: -50.170 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -59.702 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -709.363929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.363929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.644872 (E_RNA) where: Base-Base interactions energy: -473.116 where: short stacking energy: -204.405 Base-Backbone interact. energy: -0.384 local terms energy: -236.144315 where: bonds (distance) C4'-P energy: -36.771 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -50.644 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -67.058 Dist. restrs. and SS energy: 0.281 (S_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: 492 Temperature: 1.150000 Total energy: -696.268636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.268636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.479201 (E_RNA) where: Base-Base interactions energy: -473.109 where: short stacking energy: -204.266 Base-Backbone interact. energy: 1.136 local terms energy: -224.506895 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -49.870 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -63.611 Dist. restrs. and SS energy: 0.211 (S_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: 492 Temperature: 1.200000 Total energy: -561.139641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.960020 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -171.943 Base-Backbone interact. energy: 0.213 local terms energy: -190.684821 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -485.605290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.605290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.144857 (E_RNA) where: Base-Base interactions energy: -306.516 where: short stacking energy: -134.582 Base-Backbone interact. energy: -0.439 local terms energy: -179.189834 where: bonds (distance) C4'-P energy: -33.664 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.540 (S_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: 492 Temperature: 1.300000 Total energy: -493.300387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.300387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.418835 (E_RNA) where: Base-Base interactions energy: -329.440 where: short stacking energy: -138.672 Base-Backbone interact. energy: -1.262 local terms energy: -162.716708 where: bonds (distance) C4'-P energy: -34.017 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.118 (S_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: 492 Temperature: 1.350000 Total energy: -454.812984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.812984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.036610 (E_RNA) where: Base-Base interactions energy: -289.908 where: short stacking energy: -113.590 Base-Backbone interact. energy: -0.523 local terms energy: -164.605509 where: bonds (distance) C4'-P energy: -36.024 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -793.109676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.109676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.411381 (E_RNA) where: Base-Base interactions energy: -521.707 where: short stacking energy: -252.740 Base-Backbone interact. energy: -0.165 local terms energy: -271.539713 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -51.008 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -83.981 Dist. restrs. and SS energy: 0.302 (S_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: 493 Temperature: 0.950000 Total energy: -767.261943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.261943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.442751 (E_RNA) where: Base-Base interactions energy: -517.731 where: short stacking energy: -216.456 Base-Backbone interact. energy: -0.800 local terms energy: -248.912233 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -56.874 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -74.330 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -756.349809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.349809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.730300 (E_RNA) where: Base-Base interactions energy: -504.203 where: short stacking energy: -230.028 Base-Backbone interact. energy: -0.134 local terms energy: -252.392965 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -70.718 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -743.642288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.642288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.797477 (E_RNA) where: Base-Base interactions energy: -491.851 where: short stacking energy: -208.640 Base-Backbone interact. energy: 0.232 local terms energy: -252.178725 where: bonds (distance) C4'-P energy: -49.026 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -73.478 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -686.564413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.564413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.994636 (E_RNA) where: Base-Base interactions energy: -462.971 where: short stacking energy: -200.234 Base-Backbone interact. energy: -1.494 local terms energy: -222.529428 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -44.467 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: 0.430 (S_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: 493 Temperature: 1.150000 Total energy: -656.082903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.082903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.381313 (E_RNA) where: Base-Base interactions energy: -450.930 where: short stacking energy: -195.216 Base-Backbone interact. energy: 0.574 local terms energy: -206.025265 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -40.985 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -55.419 Dist. restrs. and SS energy: 0.298 (S_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: 493 Temperature: 1.200000 Total energy: -604.117334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.117334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.207987 (E_RNA) where: Base-Base interactions energy: -396.393 where: short stacking energy: -161.823 Base-Backbone interact. energy: 0.045 local terms energy: -207.859693 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -49.207 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.091 (S_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: 493 Temperature: 1.250000 Total energy: -518.140208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.140208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.498126 (E_RNA) where: Base-Base interactions energy: -338.947 where: short stacking energy: -130.636 Base-Backbone interact. energy: -0.993 local terms energy: -178.558311 where: bonds (distance) C4'-P energy: -38.561 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -46.718 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -488.798492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.798492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.496286 (E_RNA) where: Base-Base interactions energy: -298.949 where: short stacking energy: -129.561 Base-Backbone interact. energy: -0.467 local terms energy: -190.079939 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -39.581 flat angles C4'-P-C4' energy: -44.631 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.698 (S_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: 493 Temperature: 1.350000 Total energy: -463.652575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.652575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.145160 (E_RNA) where: Base-Base interactions energy: -279.741 where: short stacking energy: -119.681 Base-Backbone interact. energy: 0.625 local terms energy: -185.028765 where: bonds (distance) C4'-P energy: -38.909 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -40.238 tors. eta vs tors. theta energy: -28.233 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -800.557417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.557417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.683086 (E_RNA) where: Base-Base interactions energy: -545.121 where: short stacking energy: -227.609 Base-Backbone interact. energy: -0.131 local terms energy: -255.431384 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -52.286 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -77.486 Dist. restrs. and SS energy: 0.126 (S_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: 494 Temperature: 0.950000 Total energy: -787.249915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.249915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.315897 (E_RNA) where: Base-Base interactions energy: -533.586 where: short stacking energy: -235.117 Base-Backbone interact. energy: 1.025 local terms energy: -254.755224 where: bonds (distance) C4'-P energy: -39.403 bonds (distance) P-C4' energy: -49.477 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -36.422 tors. eta vs tors. theta energy: -74.909 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -756.396977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.396977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.032714 (E_RNA) where: Base-Base interactions energy: -522.977 where: short stacking energy: -219.057 Base-Backbone interact. energy: -0.263 local terms energy: -233.793056 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -36.531 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -73.507 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -744.840039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.840039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.200273 (E_RNA) where: Base-Base interactions energy: -512.174 where: short stacking energy: -209.937 Base-Backbone interact. energy: -0.123 local terms energy: -232.903570 where: bonds (distance) C4'-P energy: -43.950 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -65.818 Dist. restrs. and SS energy: 0.360 (S_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: 494 Temperature: 1.100000 Total energy: -683.304071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.304071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.512657 (E_RNA) where: Base-Base interactions energy: -461.599 where: short stacking energy: -198.623 Base-Backbone interact. energy: -0.190 local terms energy: -221.723536 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -62.116 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -685.605961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.605961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.834125 (E_RNA) where: Base-Base interactions energy: -464.512 where: short stacking energy: -199.370 Base-Backbone interact. energy: -0.972 local terms energy: -220.350626 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -28.993 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 0.228 (S_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: 494 Temperature: 1.200000 Total energy: -577.915109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.915109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.388384 (E_RNA) where: Base-Base interactions energy: -391.779 where: short stacking energy: -187.454 Base-Backbone interact. energy: -0.994 local terms energy: -185.614608 where: bonds (distance) C4'-P energy: -37.038 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -37.746 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.473 (S_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: 494 Temperature: 1.250000 Total energy: -488.970001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.970001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.461015 (E_RNA) where: Base-Base interactions energy: -309.289 where: short stacking energy: -147.604 Base-Backbone interact. energy: -1.491 local terms energy: -178.681003 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -47.004 flat angles C4'-P-C4' energy: -40.770 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -32.725 Dist. restrs. and SS energy: 0.491 (S_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: 494 Temperature: 1.300000 Total energy: -439.491929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.491929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.420199 (E_RNA) where: Base-Base interactions energy: -273.928 where: short stacking energy: -127.393 Base-Backbone interact. energy: -0.732 local terms energy: -165.760165 where: bonds (distance) C4'-P energy: -46.853 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -41.943 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -27.282 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -481.322421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.322421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.752601 (E_RNA) where: Base-Base interactions energy: -294.423 where: short stacking energy: -126.780 Base-Backbone interact. energy: -0.365 local terms energy: -186.964728 where: bonds (distance) C4'-P energy: -35.094 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -807.235241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.235241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.447440 (E_RNA) where: Base-Base interactions energy: -546.331 where: short stacking energy: -240.261 Base-Backbone interact. energy: -0.263 local terms energy: -260.854015 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -54.897 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -76.536 Dist. restrs. and SS energy: 0.212 (S_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: 495 Temperature: 0.950000 Total energy: -786.215174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.215174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.312834 (E_RNA) where: Base-Base interactions energy: -534.999 where: short stacking energy: -231.677 Base-Backbone interact. energy: -0.705 local terms energy: -250.608079 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -53.121 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -74.063 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -738.260156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.260156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.495169 (E_RNA) where: Base-Base interactions energy: -498.516 where: short stacking energy: -213.020 Base-Backbone interact. energy: -0.320 local terms energy: -239.658840 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -39.249 tors. eta vs tors. theta energy: -71.575 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -752.481792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.481792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.508245 (E_RNA) where: Base-Base interactions energy: -501.545 where: short stacking energy: -213.285 Base-Backbone interact. energy: 0.725 local terms energy: -251.688832 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -54.232 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -73.303 Dist. restrs. and SS energy: 0.026 (S_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: 495 Temperature: 1.100000 Total energy: -697.903280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.903280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.159965 (E_RNA) where: Base-Base interactions energy: -485.644 where: short stacking energy: -204.317 Base-Backbone interact. energy: -3.280 local terms energy: -209.236255 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -39.611 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -61.137 Dist. restrs. and SS energy: 0.257 (S_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: 495 Temperature: 1.150000 Total energy: -669.341386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.341386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.248442 (E_RNA) where: Base-Base interactions energy: -434.905 where: short stacking energy: -187.307 Base-Backbone interact. energy: 0.438 local terms energy: -235.781768 where: bonds (distance) C4'-P energy: -49.096 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -47.143 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -67.725 Dist. restrs. and SS energy: 0.907 (S_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: 495 Temperature: 1.200000 Total energy: -580.607880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.607880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.811197 (E_RNA) where: Base-Base interactions energy: -353.253 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.106 local terms energy: -227.452187 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -47.066 flat angles P-C4'-P energy: -36.435 tors. eta vs tors. theta energy: -54.296 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -464.521276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.521276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.845976 (E_RNA) where: Base-Base interactions energy: -306.587 where: short stacking energy: -131.123 Base-Backbone interact. energy: -0.299 local terms energy: -157.960719 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.325 (S_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: 495 Temperature: 1.300000 Total energy: -492.251532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.251532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660005 (E_RNA) where: Base-Base interactions energy: -315.231 where: short stacking energy: -138.478 Base-Backbone interact. energy: -1.440 local terms energy: -175.989525 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -451.566245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.566245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.058324 (E_RNA) where: Base-Base interactions energy: -280.851 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.250 local terms energy: -170.957085 where: bonds (distance) C4'-P energy: -42.131 bonds (distance) P-C4' energy: -36.859 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.492 (S_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: 496 Temperature: 0.900000 Total energy: -783.411022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.411022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.083863 (E_RNA) where: Base-Base interactions energy: -541.370 where: short stacking energy: -229.932 Base-Backbone interact. energy: 1.254 local terms energy: -243.967941 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -785.646628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.646628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.758224 (E_RNA) where: Base-Base interactions energy: -520.313 where: short stacking energy: -236.935 Base-Backbone interact. energy: -1.400 local terms energy: -264.045305 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -54.910 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -74.541 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -737.882434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.882434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.248908 (E_RNA) where: Base-Base interactions energy: -488.713 where: short stacking energy: -213.702 Base-Backbone interact. energy: -0.153 local terms energy: -249.383356 where: bonds (distance) C4'-P energy: -38.940 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -42.313 tors. eta vs tors. theta energy: -69.204 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -712.202751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.202751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.341166 (E_RNA) where: Base-Base interactions energy: -492.648 where: short stacking energy: -199.059 Base-Backbone interact. energy: -1.975 local terms energy: -217.718113 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -43.892 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -61.228 Dist. restrs. and SS energy: 0.138 (S_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: 496 Temperature: 1.100000 Total energy: -687.536767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.536767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.881262 (E_RNA) where: Base-Base interactions energy: -448.664 where: short stacking energy: -188.510 Base-Backbone interact. energy: 0.647 local terms energy: -239.865192 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -47.293 flat angles C4'-P-C4' energy: -49.038 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -57.569 Dist. restrs. and SS energy: 0.344 (S_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: 496 Temperature: 1.150000 Total energy: -653.994842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.994842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.105577 (E_RNA) where: Base-Base interactions energy: -438.729 where: short stacking energy: -189.029 Base-Backbone interact. energy: -0.120 local terms energy: -216.256215 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -56.805 Dist. restrs. and SS energy: 1.111 (S_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: 496 Temperature: 1.200000 Total energy: -570.473017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.473017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.880582 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -165.211 Base-Backbone interact. energy: -1.397 local terms energy: -196.130269 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -48.665 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -503.539557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.539557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.872401 (E_RNA) where: Base-Base interactions energy: -330.229 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.311 local terms energy: -173.331564 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -439.773371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.773371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.634003 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -126.805 Base-Backbone interact. energy: -0.248 local terms energy: -178.293703 where: bonds (distance) C4'-P energy: -38.351 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -38.406 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 3.861 (S_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: 496 Temperature: 1.350000 Total energy: -464.792107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.792107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.405117 (E_RNA) where: Base-Base interactions energy: -297.053 where: short stacking energy: -113.050 Base-Backbone interact. energy: -0.911 local terms energy: -167.441460 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.613 (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 ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -795.916202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.916202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.100487 (E_RNA) where: Base-Base interactions energy: -532.502 where: short stacking energy: -229.087 Base-Backbone interact. energy: -0.422 local terms energy: -263.176249 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -78.085 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -772.482880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.482880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.391964 (E_RNA) where: Base-Base interactions energy: -520.385 where: short stacking energy: -244.633 Base-Backbone interact. energy: -0.894 local terms energy: -252.113320 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -73.613 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -752.290024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.290024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.465413 (E_RNA) where: Base-Base interactions energy: -524.243 where: short stacking energy: -209.163 Base-Backbone interact. energy: -0.926 local terms energy: -227.296766 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -35.572 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -67.446 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -706.635284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.635284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.848014 (E_RNA) where: Base-Base interactions energy: -470.382 where: short stacking energy: -207.550 Base-Backbone interact. energy: 0.474 local terms energy: -236.940161 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -68.322 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -709.596315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.596315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.820547 (E_RNA) where: Base-Base interactions energy: -488.013 where: short stacking energy: -221.234 Base-Backbone interact. energy: -0.379 local terms energy: -221.427961 where: bonds (distance) C4'-P energy: -41.513 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -64.760 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -685.930322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.930322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.022938 (E_RNA) where: Base-Base interactions energy: -467.446 where: short stacking energy: -207.190 Base-Backbone interact. energy: -0.219 local terms energy: -218.358291 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 0.093 (S_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: 497 Temperature: 1.200000 Total energy: -565.214851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.214851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.363013 (E_RNA) where: Base-Base interactions energy: -375.384 where: short stacking energy: -158.249 Base-Backbone interact. energy: 1.139 local terms energy: -191.117457 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -40.938 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -492.984015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.984015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.875223 (E_RNA) where: Base-Base interactions energy: -312.702 where: short stacking energy: -133.959 Base-Backbone interact. energy: 0.051 local terms energy: -181.224708 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -35.158 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -445.284827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.284827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.149431 (E_RNA) where: Base-Base interactions energy: -293.896 where: short stacking energy: -119.867 Base-Backbone interact. energy: -1.643 local terms energy: -150.611024 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.865 (S_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: 497 Temperature: 1.350000 Total energy: -442.932509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.932509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.520609 (E_RNA) where: Base-Base interactions energy: -286.392 where: short stacking energy: -124.577 Base-Backbone interact. energy: -0.100 local terms energy: -158.029005 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)